+publisher:"University of Michigan" +contributor:("Lastoskie, Christian M")

University of Michigan

1. Liu, Guangyu. The Role of Mechanical Stress and Deformation in Lithium Metal Battery Design.

Degree: PhD, Mechanical Engineering, 2018, University of Michigan

URL: http://hdl.handle.net/2027.42/145815

► To meet increasing energy density demand of consumer electronics, electric vehicles and grid-scale storage, lithium metal has been proposed to be the anode choice for… (more)

▼ To meet increasing energy density demand of consumer electronics, electric vehicles and grid-scale storage, lithium metal has been proposed to be the anode choice for the next generation of lithium ion battery due to its high theoretical capacity and low electrochemical potential. However, the dendrite growth during the lithium deposition process has been the most critical issue that prevents the commercialization of lithium metal battery because it can not only cause capacity loss but also lead to internal short circuit and safety hazard. At the same time, SEI growth would also lead to active material loss and impedance failure. In this dissertation, first, the failure mechanisms of lithium metal battery were studied in details with in-situ experiments. The results showed that dendrite growth was highly coupled with SEI formation, and at large current density, the sharp tips of lithium dendrites would penetrate separator and eventually lead to short circuit. Second, electrochemical models were developed to simulate the concurrent evolution of dendrite morphology and SEI layer, and suggested that uniform SEI layer and smaller SEI resistivity would be beneficial to form stable lithium surface morphology during deposition. Third, linear stability analysis was conducted for suppressing lithium dendrite with thin film to show that the mechanical blocking strategy would only be effective if the thin film thickness and modulus meet a critical design criterion. Fourth, a new lithium dendrite suppression strategy using piezoelectric feedback mechanism was proposed, and a proof of concept design was implemented and tested with experiments. The results showed that using a piezoelectric separator can effectively suppress lithium dendrite growth and prevent short circuit during the cycling of lithium metal battery. In the last part, a novel battery pack design consisting of many micro batteries carried by an inert fluid was proposed to achieve higher energy and power density comparing to conventional battery pack design, and provide unique capabilities such as battery scaling with vehicle life, superfast refilling, heat dissipation and ongoing battery recycling. Advisors/Committee Members: Lu, Wei (committee member), Lastoskie, Christian M (committee member), Siegel, Donald Jason (committee member), Stefanopoulou, Anna G (committee member).

Subjects/Keywords: lithium metal battery; mechanical stress; battery design; Mechanical Engineering; Engineering

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APA (6^th Edition):

Liu, G. (2018). The Role of Mechanical Stress and Deformation in Lithium Metal Battery Design. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/145815

Chicago Manual of Style (16^th Edition):

Liu, Guangyu. “The Role of Mechanical Stress and Deformation in Lithium Metal Battery Design.” 2018. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/145815.

MLA Handbook (7^th Edition):

Liu, Guangyu. “The Role of Mechanical Stress and Deformation in Lithium Metal Battery Design.” 2018. Web. 27 Feb 2021.

Vancouver:

Liu G. The Role of Mechanical Stress and Deformation in Lithium Metal Battery Design. [Internet] [Doctoral dissertation]. University of Michigan; 2018. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/145815.

Council of Science Editors:

Liu G. The Role of Mechanical Stress and Deformation in Lithium Metal Battery Design. [Doctoral Dissertation]. University of Michigan; 2018. Available from: http://hdl.handle.net/2027.42/145815

University of Michigan

2. Sotomayor, Francisco Javier. Future of Carbon Capture: Materials and Strategies.

Degree: PhD, Environmental Engineering, 2016, University of Michigan

URL: http://hdl.handle.net/2027.42/133406

► Emissions of greenhouse gases into the atmosphere represent a long-term social and environmental challenge. Fossil fuels, which are the main source of these emissions, will… (more)

▼ Emissions of greenhouse gases into the atmosphere represent a long-term social and environmental challenge. Fossil fuels, which are the main source of these emissions, will likely continue to be used in energy production and transportation for the foreseeable future. In order to mitigate these emissions and prevent the worst potential effects of climate change, carbon capture technologies will need to achieve widespread use across various industries. To inform further development of next-generation carbon capture systems, two potential technologies were explored. The first technology, flexible metal-organic frameworks, represent alternative materials for carbon capture. A group of flexible frameworks known as elastic layer-structured metal organic frameworks (ELMs) were chosen as a representative class. These crystalline materials have exotic “gated” isotherms which show abrupt reversible transitions from nonporous structures to porous structures through cooperative adsorption of guest molecules between layer planes. These unique materials show potential for selective CO2 capture combined with energy efficient adsorbent regeneration. Two aspects of CO2 capture using ELMs were investigated in detail. First, the ability of ELMs to maintain their structure and capture performance in the presence of unwanted trace species present in flue gas streams, such as NOx, SOx, and water vapor, was analyzed using both experimental and computational techniques. It was found that ELMs can be tailored for robust performance through careful choice of framework components, such as metal ion or counter ion substitution. Second, the breakthrough performance of ELMs was explored using a combination of experimental breakthrough curves and theoretical treatment. ELMs show a “stepped” breakthrough curve not seen in rigid adsorbents. These “stepped” curves are representative of the breakthrough curves of flexible frameworks and pose a potential hurdle to their use in carbon capture applications. The second technology, mobile carbon capture, represents an alternative strategy for mitigating emissions from the transportation sector. Using a combination of techniques, the potential costs and design trade-offs associated with implementing a mobile carbon capture scheme were explored. It was found that mobile carbon capture could greatly reduce transportation emissions while being cheaper to implement than competing direct air capture schemes, which suffer from significant thermodynamic penalties. Advisors/Committee Members: Lastoskie, Christian M (committee member), Siegel, Donald Jason (committee member), Xu, Ming (committee member), Olson, Terese M (committee member).

Subjects/Keywords: Flexible Metal-Organic Framework (MOF) or Soft Porous Crystal (SPC); Carbon Capture and Storage (CCS); Impact of Water Vapor, SOx, and NOx on Flexible MOFs; Cost Estimate for On-Board/Mobile Carbon Capture (MCC); Breakthrough Curves of Flexible MOFs; Osmotic Framework Adsorbed Solution Theory (OFAST); Chemical Engineering; Civil and Environmental Engineering; Engineering (General); Materials Science and Engineering; Atmospheric, Oceanic and Space Sciences; Natural Resources and Environment; Engineering; Science

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APA (6^th Edition):

Sotomayor, F. J. (2016). Future of Carbon Capture: Materials and Strategies. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/133406

Chicago Manual of Style (16^th Edition):

Sotomayor, Francisco Javier. “Future of Carbon Capture: Materials and Strategies.” 2016. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/133406.

MLA Handbook (7^th Edition):

Sotomayor, Francisco Javier. “Future of Carbon Capture: Materials and Strategies.” 2016. Web. 27 Feb 2021.

Vancouver:

Sotomayor FJ. Future of Carbon Capture: Materials and Strategies. [Internet] [Doctoral dissertation]. University of Michigan; 2016. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/133406.

Council of Science Editors:

Sotomayor FJ. Future of Carbon Capture: Materials and Strategies. [Doctoral Dissertation]. University of Michigan; 2016. Available from: http://hdl.handle.net/2027.42/133406

University of Michigan

3. Reuter, Margaret. Optimizing Drinking Water Disinfection: Balancing Corrosion, Byproduct Formation, and Pathogen Removal.

Degree: PhD, Environmental Engineering, 2019, University of Michigan

URL: http://hdl.handle.net/2027.42/153413

► The oxidants used in water treatment to inactivate pathogens are powerful and, consequently, react with other constituents they encounter, notably organic matter and pipe corrosion… (more)

▼ The oxidants used in water treatment to inactivate pathogens are powerful and, consequently, react with other constituents they encounter, notably organic matter and pipe corrosion scale. Moreover, the complex relationships between said reactions remains poorly understood. Reactions with organic matter produce disinfection byproducts, many of which are regulated by the United States Environmental Protection Agency (EPA) due to their toxicity. To remove these byproducts and meet EPA standards, water treatment facilities add chemicals that can exacerbate corrosion and increase the concentration of dissolved metals in drinking water. Chlorine dioxide, the focus of this dissertation, has been used as an alternative to free chlorine, the most commonly used disinfectant, because it does not produce organic disinfection byproducts. Additionally, chlorine dioxide has a disinfecting power equal to or higher than that of free chlorine, its disinfection capabilities are independent of pH, and it can be used as either a primary or secondary disinfectant. From a corrosion standpoint, chlorine dioxide has a high oxidation-reduction potential, which promotes the formation of passivating scale layers on metal pipe surfaces, thereby preventing dissolution of heavy metals into drinking water. Chlorine dioxide does, however, produce two toxic inorganic byproducts, chlorite and chlorate. Despite the drawbacks associated with inorganic byproduct formation, chlorine dioxide is a disinfectant worthy of investigation with regards to three reactions: pathogen disinfection mechanisms; drinking water pipe corrosion; and formation of inorganic byproducts. The first part of this dissertation addresses the inactivation of the H1N1 influenza virus using computational models. Both computational and experimental methods identified tryptophan 153, an amino acid residue key in the binding of H1N1 to its human host cell, as the primary target of chlorine dioxide oxidation. Part two of this work shows results from batch reactor experiments of chlorine dioxide with lead and copper minerals commonly found in corrosion scale layers. Decay of chlorine dioxide in the presence of lead oxide and lead carbonate was significantly faster and produced different byproducts than decay in the presence of cupric oxide. It was further revealed that the relationship between pH and reaction rate is likely dependent upon surface charge for lead oxide but not for cupric oxide. These findings were the impetus for the third and final part of this dissertation which employed computational methods to model the subtle differences between surface adsorption on cupric oxide and lead oxide, of either the chlorine dioxide monomer or dimer, in the presence or absence of hydroxide. The results of the calculations suggest that the chlorine dioxide degradation pathway on the cupric oxide surface favors dimerization of chlorine dioxide and its ensuing disproportionation into chlorite and chlorate, whereas the lead oxide surface favors direct electron transfer and formation of… Advisors/Committee Members: Lastoskie, Christian M (committee member), Richardson, Rudy J (committee member), Ellis, Brian Robert (committee member), Wigginton, Krista (committee member).

Subjects/Keywords: Alternative disinfectant; Chlorine dioxide; Corrosion; Virus inactivation; Disinfection byproducts; Molecular modeling; Civil and Environmental Engineering; Engineering

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APA (6^th Edition):

Reuter, M. (2019). Optimizing Drinking Water Disinfection: Balancing Corrosion, Byproduct Formation, and Pathogen Removal. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/153413

Chicago Manual of Style (16^th Edition):

Reuter, Margaret. “Optimizing Drinking Water Disinfection: Balancing Corrosion, Byproduct Formation, and Pathogen Removal.” 2019. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/153413.

MLA Handbook (7^th Edition):

Reuter, Margaret. “Optimizing Drinking Water Disinfection: Balancing Corrosion, Byproduct Formation, and Pathogen Removal.” 2019. Web. 27 Feb 2021.

Vancouver:

Reuter M. Optimizing Drinking Water Disinfection: Balancing Corrosion, Byproduct Formation, and Pathogen Removal. [Internet] [Doctoral dissertation]. University of Michigan; 2019. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/153413.

Council of Science Editors:

Reuter M. Optimizing Drinking Water Disinfection: Balancing Corrosion, Byproduct Formation, and Pathogen Removal. [Doctoral Dissertation]. University of Michigan; 2019. Available from: http://hdl.handle.net/2027.42/153413

University of Michigan

4. Reynolds, Christina. Decarbonizing Freight Transport: Mobile Carbon Capture from Heavy-Duty Vehicles.

Degree: PhD, Environmental Engineering, 2019, University of Michigan

URL: http://hdl.handle.net/2027.42/151521

► Predictions for future carbon dioxide emission reductions largely rely on power generation shifts to renewable energy sources and passenger vehicle electrification, while emissions from on-road… (more)

▼ Predictions for future carbon dioxide emission reductions largely rely on power generation shifts to renewable energy sources and passenger vehicle electrification, while emissions from on-road freight shipping using heavy-duty vehicles (HDV) are expected to increase significantly over the coming decades. Mobile carbon capture (MCC) using porous solid adsorbents is a yet unexplored decarbonization strategy, the evaluation of which requires a study of the ideal materials and conditions for capture as well as the environmental, economic, and social implications of a global mobile carbon capture program for heavy-duty vehicles (HDVCC). While many porous materials are researched as carbon capture adsorbents, their carbon dioxide storage capacity at higher temperatures, in the range of 40°C to 75ºC and representative of vehicle exhaust streams, is critical to assess performance under realistic conditions. To quantify the impact on uptake capacity of elevated temperatures characteristic of vehicle exhaust, pressure swing isotherms were conducted on eight commercially available porous adsorbents at temperatures from 25°C to 100ºC. The materials tested included two activated carbons, two zeolite molecular sieves, and four metal-organic framework (MOF) adsorbents. An average decrease of 25% in the CO2 adsorption capacity was observed for zeolites, activated carbons, and MOFs at 101 kPa pressure for each 15ºC stepwise increase in the measured isotherm. Isosteric heats of adsorption are obtained for each material using the Clausius-Clapeyron equation and are in good agreement with adsorption enthalpies reported for these materials at similar temperatures. Among the materials considered, the reduction in CO2 adsorption capacity with increasing temperature is least pronounced for zeolites 5A and 13X, which correspondingly have the largest heats of adsorption for carbon dioxide. Candidate materials for HDVCC were then examined through a series of adsorption tests using dynamic flow of representative exhaust gas blends containing CO2, CO, NO, and H2O at temperatures and pressures characteristic of tailpipe exhaust. Of the materials tested, Zeolite 5A is a prime candidate for MCC, capturing approximately 11 weight % from representative wet diesel exhaust. Uptake can be further enhanced by cooling or removing water vapor from the exhaust gas; adding a high surface area heat exchanger prior to the adsorption bed accomplishes both, increasing capture to 15 weight %. After establishing the technical feasibility of capturing carbon from HDV, we then explore if HDVCC is a viable and sustainable decarbonization strategy for the transportation sector. Publications addressing MCC claim it is cost-prohibitive because of high mass requirements, often offering direct air capture as a better means of indirectly reducing vehicle emissions. In the economic evaluation, we show that the hypothetical carbon abatement cost of HDVCC is competitive with both stationary carbon capture and battery electric vehicles at ~$100/tCO2 avoided. The… Advisors/Committee Members: Lastoskie, Christian M (committee member), Keppel-Aleks, Gretchen (committee member), Clack, Herek (committee member), Ellis, Brian Robert (committee member).

Subjects/Keywords: carbon capture; vehicle emissions; heavy-duty vehicles; sustainability; adsorption onto porous solids; Civil and Environmental Engineering; Engineering

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APA (6^th Edition):

Reynolds, C. (2019). Decarbonizing Freight Transport: Mobile Carbon Capture from Heavy-Duty Vehicles. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/151521

Chicago Manual of Style (16^th Edition):

Reynolds, Christina. “Decarbonizing Freight Transport: Mobile Carbon Capture from Heavy-Duty Vehicles.” 2019. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/151521.

MLA Handbook (7^th Edition):

Reynolds, Christina. “Decarbonizing Freight Transport: Mobile Carbon Capture from Heavy-Duty Vehicles.” 2019. Web. 27 Feb 2021.

Vancouver:

Reynolds C. Decarbonizing Freight Transport: Mobile Carbon Capture from Heavy-Duty Vehicles. [Internet] [Doctoral dissertation]. University of Michigan; 2019. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/151521.

Council of Science Editors:

Reynolds C. Decarbonizing Freight Transport: Mobile Carbon Capture from Heavy-Duty Vehicles. [Doctoral Dissertation]. University of Michigan; 2019. Available from: http://hdl.handle.net/2027.42/151521

5. Dai, Qiang. Life Cycle Assessment of Natural Gas Utilization in Light-duty Passenger Vehicles.

Degree: PhD, Environmental Engineering, 2014, University of Michigan

URL: http://hdl.handle.net/2027.42/107285

► The increasing penetration of natural gas into the U.S. energy system, including the transportation sector, has evoked questions about the sustainability of its uses. In… (more)

▼ The increasing penetration of natural gas into the U.S. energy system, including the transportation sector, has evoked questions about the sustainability of its uses. In this study, the environmental impacts of delivering driven vehicle miles are evaluated using life cycle assessment (LCA) for three passenger fleets: battery electric vehicles (BEVs) using electricity generated from natural gas combined cycle (NGCC) power plants; compressed natural gas vehicles (CNGVs), which are internal combustion engine vehicles (ICEVs) modified to burn compressed natural gas; and fuel cell vehicles (FCVs) powered by hydrogen produced from steam methane reforming (SMR) of natural gas. The results suggest that natural gas-powered vehicles, especially BEVs and FCVs, have the potential to considerably reduce the overall environmental impact associated with driven miles in comparison to conventional petroleum-powered ICEVs. For all of the three fleets, usephase dominates their life cycle environmental impacts. Therefore, improving energy conversion efficiency, both at the well-to-fuel conversion facilities and at the powertrain of the vehicles, is the key to reduce the environmental footprints of natural gas-powered mobility. The manufacture of power sources for BEVs and FCVs also significantly contributes to their respective environmental burdens. BEVs can be made to be a more environment-benign mobility option by enhancing the electrochemical properties of the lithium ion battery, while the biggest opportunity for FCV improvement rests with reduction in platinum loading in the fuel cell stack. The findings of this study also indicate that adopting carbon capture and sequestration technologies at the NGCC plant and the SMR plant can further reduce the life cycle GHG emissions of BEVs and FCVs, at the cost of marginal increase in energy consumption. By examining the effect of technological progression and temporal variations pertaining to the three vehicles, it’s furthermore determined that while technological advancement, together with more stringent CAFE and emission standards will invariably lead to future reduction in environmental impacts of personal mobility options, BEVs and FCVs are very likely to benefit from it to a greater extent, as a result of the tremendous efforts presently being exerted for their greener manufacture and more efficient powertrain design. Advisors/Committee Members: Lastoskie, Christian M. (committee member), Miller, Shelie (committee member), Bartlett, Bart (committee member), Li, Victor C. (committee member).

Subjects/Keywords: Life Cycle Assessment; Personal Mobility; Natural Gas; Civil and Environmental Engineering; Engineering

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APA (6^th Edition):

Dai, Q. (2014). Life Cycle Assessment of Natural Gas Utilization in Light-duty Passenger Vehicles. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/107285

Chicago Manual of Style (16^th Edition):

Dai, Qiang. “Life Cycle Assessment of Natural Gas Utilization in Light-duty Passenger Vehicles.” 2014. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/107285.

MLA Handbook (7^th Edition):

Dai, Qiang. “Life Cycle Assessment of Natural Gas Utilization in Light-duty Passenger Vehicles.” 2014. Web. 27 Feb 2021.

Vancouver:

Dai Q. Life Cycle Assessment of Natural Gas Utilization in Light-duty Passenger Vehicles. [Internet] [Doctoral dissertation]. University of Michigan; 2014. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/107285.

Council of Science Editors:

Dai Q. Life Cycle Assessment of Natural Gas Utilization in Light-duty Passenger Vehicles. [Doctoral Dissertation]. University of Michigan; 2014. Available from: http://hdl.handle.net/2027.42/107285

University of Michigan

6. Fan, Wenjia. The Influence of Water-Rock Interaction on Trace Element Mobilization during Shale Gas Production.

Degree: PhD, Environmental Engineering, 2018, University of Michigan

URL: http://hdl.handle.net/2027.42/144099

► The extraction of natural gas from shale reservoirs has generated a substantial increase in the volume of produced brine. In addition to being highly saline,… (more)

▼ The extraction of natural gas from shale reservoirs has generated a substantial increase in the volume of produced brine. In addition to being highly saline, these brines often contain elevated concentrations of naturally-occurring radionuclides and toxic metals. These characteristics present many challenges with regard to effective treatment and disposal. This dissertation investigated the mobilization of Ba, As, U, and Ra from shale in contact with hydraulic fracturing fluids under typical reservoir pressure and temperature conditions through a series of batch and flow-through experiments as well as geochemical simulations. Comparison of experimental data with flowback samples collected from a shale gas well in Michigan demonstrated that a majority of toxic elements present in production wastewaters likely originate from connate brines and are not substantially enhanced by well completion activities. X-ray computed tomography and scanning electron microscopy analysis demonstrated the co-occurrence of calcite-depleted regions and exposed pyrite at the fracture face in the core-flooding experiments. Following this observation, a 2D reactive transport model was developed to further study the effect of fast calcite depletion on pyrite dissolution and associated arsenic leaching. The relative importance of advection, diffusion, and reaction rate in controlling mineral dissolution was evaluated through analysis of model domain Péclet (Pe) and Damköhler (Da) numbers. Calcite dissolution was shown to be mass transport rate limited, while the dissolution of pyrite embedded within the calcite-depleted shale matrix was controlled by a combination of surface reaction and mass transport. Additionally, the mechanism and controls for Ra mobilization in produced brines were investigated and used to develop an empirical relationship for predicting Ra activity in shale gas wastewaters. It was shown that adsorption/desorption is the primary process controlling Ra mobilization. Ra activity can be estimated prior to drilling activity if the U and Th content of the shale and the TDS of produced water is known. This knowledge can be used to guide optimal wastewater treatment and disposal strategies prior to any drilling activity, thereby reducing hazards associated with elevated Ra activity in shale gas wastewaters. Advisors/Committee Members: Ellis, Brian Robert (committee member), Hayes, Kim F (committee member), Zhang, Youxue (committee member), Lastoskie, Christian M (committee member).

Subjects/Keywords: hydraulic fracturing; shale gas flowback/produced water; water-rock interaction; radium; trace element mobilization; Civil and Environmental Engineering; Engineering

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APA (6^th Edition):

Fan, W. (2018). The Influence of Water-Rock Interaction on Trace Element Mobilization during Shale Gas Production. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/144099

Chicago Manual of Style (16^th Edition):

Fan, Wenjia. “The Influence of Water-Rock Interaction on Trace Element Mobilization during Shale Gas Production.” 2018. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/144099.

MLA Handbook (7^th Edition):

Fan, Wenjia. “The Influence of Water-Rock Interaction on Trace Element Mobilization during Shale Gas Production.” 2018. Web. 27 Feb 2021.

Vancouver:

Fan W. The Influence of Water-Rock Interaction on Trace Element Mobilization during Shale Gas Production. [Internet] [Doctoral dissertation]. University of Michigan; 2018. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/144099.

Council of Science Editors:

Fan W. The Influence of Water-Rock Interaction on Trace Element Mobilization during Shale Gas Production. [Doctoral Dissertation]. University of Michigan; 2018. Available from: http://hdl.handle.net/2027.42/144099

University of Michigan

7. Reddivari, Sahithya. Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics.

Degree: PhD, Environmental Engineering, 2016, University of Michigan

URL: http://hdl.handle.net/2027.42/133380

► Lithium manganese oxide cathode and graphite anode based batteries are being sought after for high power applications like electric vehicles and renewable energy storage due… (more)

▼ Lithium manganese oxide cathode and graphite anode based batteries are being sought after for high power applications like electric vehicles and renewable energy storage due to their high capacity, low cost and low toxicity. However, there are well documented problems with capacity fade and cycle life of this battery chemistry caused by dissolution of manganese from the cathode surface and deposition of dissolved manganese onto the anode. The dissolution of manganese from the surface of the cathode into the electrolyte leads to a progressive decrease in the cathode material available for lithium intercalation. A key to improving the retention of manganese is to understand the reactions that occur at the cathode surface. This work develops and applies reactive force field based molecular dynamics to investigate the reactions occurring at the lithium manganese oxide battery electrode-electrolyte interfaces and the mechanisms of manganese dissolution. The ReaxFF reactive force field is optimized to reproduce the DFT derived energetics of elements comprising the battery system. The developed force field is used to study the anode and cathode half cells of the battery. The ReaxFF MD simulations reveal that manganese in the anode-electrolyte interface catalyzes polymerization of ethylene carbonate, forming polymers extending from the anode surface into the electrolyte. The cathode-electrolyte interface layer is found to be comprised of oxidation products of electrolyte solvent molecules such as aldehydes, esters, alcohols, polycarbonates and organic radicals, in agreement with the experimentally identified compounds. The oxidation reaction pathways for all the electrolyte solvent molecules reveal the formation of surface hydroxyl species which further react with exposed manganese atoms. An overall cathode-electrolyte interface reaction scheme is proposed in the presence of HF. The molecular simulation studies reported in this dissertation will inform improvements in the durability and performance of lithium ion batteries for electric vehicles and for other energy storage applications, addressing a technology priority of profound national and global interest. The reactive force fields and DFT property compilations developed in this dissertation will also serve as valuable additions to the body of knowledge on interatomic potentials used by researchers in multiple disciplines of science and engineering. Advisors/Committee Members: Lastoskie, Christian M (committee member), Lu, Wei (committee member), Clack, Herek (committee member), Van Duin, Adri C.t. (committee member).

Subjects/Keywords: Lithium ion batteries; Reactive force field molecular dynamics; Chemical Engineering; Civil and Environmental Engineering; Materials Science and Engineering; Engineering

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APA (6^th Edition):

Reddivari, S. (2016). Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/133380

Chicago Manual of Style (16^th Edition):

Reddivari, Sahithya. “Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics.” 2016. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/133380.

MLA Handbook (7^th Edition):

Reddivari, Sahithya. “Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics.” 2016. Web. 27 Feb 2021.

Vancouver:

Reddivari S. Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics. [Internet] [Doctoral dissertation]. University of Michigan; 2016. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/133380.

Council of Science Editors:

Reddivari S. Electrode-electrolyte Interface Layers in Lithium Ion Batteries using Reactive Force Field Based Molecular Dynamics. [Doctoral Dissertation]. University of Michigan; 2016. Available from: http://hdl.handle.net/2027.42/133380

University of Michigan

8. Smith, Jeffrey. First Principles Study of Magnesium/Oxygen Batteries and Glassy Solid Electrolytes.

Degree: PhD, Mechanical Engineering, 2018, University of Michigan

URL: http://hdl.handle.net/2027.42/147542

► A transition to electrified transportation would benefit from the development of batteries with energy densities beyond that of Li-ion batteries. New battery chemistries and materials… (more)

▼ A transition to electrified transportation would benefit from the development of batteries with energy densities beyond that of Li-ion batteries. New battery chemistries and materials are needed to realize this transition. Metal-air and solid-state batteries have attracted attention due to their potential to meet this demand. This dissertation employs first-principles calculations to characterize materials of importance for two ‘beyond Li-ion’ chemistries: 1) the magnesium-air battery, and 2) solid state Li batteries employing a lithium thiophosphate Li3PS4 glassy electrolyte. Mg-air batteries have high theoretical energy densities and rely on earth abundant materials. Nevertheless, metal-air batteries based on alkaline earth anodes have received limited attention and generally exhibit modest performance. In addition, many fundamental aspects of this system remain poorly understood, such as the reaction mechanisms associated with discharge and charging and the charge transport mechanisms within the discharge products. First principles calculations are employed to study the electrochemical and transport properties of the likely discharge products, MgO and MgO2. Thermodynamic overpotentials for discharge and charge are calculated for several scenarios, including variations in surface stoichiometry and the presence/absence of intermediates in the reaction pathway. The calculations indicate that reaction pathways involving oxygen intermediates such as superoxides or peroxides are preferred. In agreement with recent experiments, our calculations predict that cells that discharge to MgO will exhibit low round-trip efficiencies. In contrast, MgO2-based cells are predicted to approach round- trip efficiencies of 90%, suggesting that performance can be improved by ‘steering’ discharge towards formation of MgO2. Secondly, the transport properties of MgO and MgO2 discharge products were investigated. The transport mechanisms in these compounds either are incompletely understood (in MgO2) or remain a matter of debate (in MgO). For MgO, negative Mg vacancies and hole polarons were identified as the dominant charge carriers. However, their large formation energies suggest low equilibrium concentrations. A large asymmetry in the carrier mobility is predicted: hole polarons are mobile at room temperature, while Mg vacancies are immobile. Accounting for nonequilibrium effects such as frozen-in defects, the calculated conductivity data for MgO is shown to be in remarkable agreement with the three “Arrhenius branches” observed in experiments. In the case of MgO2, electronic carriers are the most prevalent. Similar to MgO, equilibrium concentrations in MgO2 are low, and moderate mobility further limits conductivity. If equilibrium behavior is realized, then (i) sluggish charge transport in MgO or MgO2 will limit battery performance when these compounds cover the cathode support and (ii) what little conductivity exists in these phases is primarily electronic in nature (i.e., polaron hopping). Artificially increasing the carrier… Advisors/Committee Members: Siegel, Donald Jason (committee member), Lastoskie, Christian M (committee member), Lu, Wei (committee member), Sakamoto, Jeff S (committee member).

Subjects/Keywords: Magnesium Oxygen Batteries; Solid Electrolytes; Chemical Engineering; Engineering (General); Materials Science and Engineering; Mechanical Engineering; Engineering; Science

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APA (6^th Edition):

Smith, J. (2018). First Principles Study of Magnesium/Oxygen Batteries and Glassy Solid Electrolytes. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/147542

Chicago Manual of Style (16^th Edition):

Smith, Jeffrey. “First Principles Study of Magnesium/Oxygen Batteries and Glassy Solid Electrolytes.” 2018. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/147542.

MLA Handbook (7^th Edition):

Smith, Jeffrey. “First Principles Study of Magnesium/Oxygen Batteries and Glassy Solid Electrolytes.” 2018. Web. 27 Feb 2021.

Vancouver:

Smith J. First Principles Study of Magnesium/Oxygen Batteries and Glassy Solid Electrolytes. [Internet] [Doctoral dissertation]. University of Michigan; 2018. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/147542.

Council of Science Editors:

Smith J. First Principles Study of Magnesium/Oxygen Batteries and Glassy Solid Electrolytes. [Doctoral Dissertation]. University of Michigan; 2018. Available from: http://hdl.handle.net/2027.42/147542

University of Michigan

9. Sun, Chenxi. Nanostructure and Reactivity of Soot Produced from Partially Premixed Charge Compression Ignition (PCCI) Combustion and Post Injection.

Degree: PhD, Mechanical Engineering, 2017, University of Michigan

URL: http://hdl.handle.net/2027.42/140920

► Researchers have invested significant effort on optimizing the engine operation mode while cutting down the emissions due to increasingly strict emissions regulations. This study explores… (more)

▼ Researchers have invested significant effort on optimizing the engine operation mode while cutting down the emissions due to increasingly strict emissions regulations. This study explores Partially-Premixed Charge Compression Ignition (PCCI) combustion and post injection in a light duty multicylinder turbodiesel engine to reduce particulate matter (PM) and NOx emissions without sacrificing the engine performance. Three different fuels are tested in this PCCI combustion research: Ultra Low Sulfur Diesel (ULSD), diesel fuel produced via a low temperature Fischer-Tropsch process (LTFT) and a Renewable Diesel (RD). Late injection PCCI combustion can reduce NOx emissions by 76-78% and reduce soot emissions by 25-35%. High cetane number (CN), high ignition quality fuels LTFT and RD only increase CO emissions by 40-45% and THC emissions by 11-16% under late injection PCCI combustion compared to conventional combustion, while ULSD increases CO emissions by 78% and THC emissions by 24% under late injection PCCI combustion. The reaction rate constants of soot produced from late injection PCCI combustion are 1.2-2.2 times higher than soot from the conventional combustion conditions. The reaction rate constants of soot from LTFT and RD fuels are 47-66% lower than soot produced from ULSD. Soots produced from PCCI combustion have smaller graphene layers, higher surface oxygen concentration and higher portion of amorphous carbon. In addition, the primary particle and particle aggregate sizes are around 25nm and 400 nm for conventional combustion soot, while 10 nm and 150 nm for late injection PCCI combustion soot. Soots produced from LTFT and RD fuel under conventional combustion, show internal burning during oxidation. However, soots produced from late injection PCCI combustion and ULSD show shrinking core oxidation, likely because of their overall amorphous structure. Post injection is another method to reduce engine-out soot emissions while maintaining efficiency, potentially to reduce or eliminate exhaust aftertreatment. Close-coupled post injections reduce soot emissions by 11-21%, THC emissions by 14-28%, and CO emissions by 7-8%. However, NOx emissions increase by 3-5%. For long-dwell post injection condition, soot emissions are reduced by 28-33% and NOx emissions are reduced by 7-8%. CO and THC emissions do not vary much under long dwell post injection conditions. The reaction rate constants of soot from close-coupled post injection conditions increase by 10-13% compared to baseline condition, while the reaction rate constants of soot from long dwell post injection conditions decrease by 37-39% compared to baseline condition. Moreover, with the increase of injection dwell and post injection size, soot surface oxygen content and amorphous carbon content increase. This explains the change in reactivity of soot from different injection dwells. Primary soot particle and particle aggregate sizes do not vary much with post injection. Soot from post injection conditions all show shrinking core type oxidation without graphene… Advisors/Committee Members: Boehman, Andre L (committee member), Lastoskie, Christian M (committee member), Violi, Angela (committee member), Wooldridge, Margaret S (committee member).

Subjects/Keywords: advanced combustion; soot reactivity; PCCI combustion; post injection; soot nanostructure; renewable diesel; Mechanical Engineering; Engineering

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APA (6^th Edition):

Sun, C. (2017). Nanostructure and Reactivity of Soot Produced from Partially Premixed Charge Compression Ignition (PCCI) Combustion and Post Injection. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/140920

Chicago Manual of Style (16^th Edition):

Sun, Chenxi. “Nanostructure and Reactivity of Soot Produced from Partially Premixed Charge Compression Ignition (PCCI) Combustion and Post Injection.” 2017. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/140920.

MLA Handbook (7^th Edition):

Sun, Chenxi. “Nanostructure and Reactivity of Soot Produced from Partially Premixed Charge Compression Ignition (PCCI) Combustion and Post Injection.” 2017. Web. 27 Feb 2021.

Vancouver:

Sun C. Nanostructure and Reactivity of Soot Produced from Partially Premixed Charge Compression Ignition (PCCI) Combustion and Post Injection. [Internet] [Doctoral dissertation]. University of Michigan; 2017. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/140920.

Council of Science Editors:

Sun C. Nanostructure and Reactivity of Soot Produced from Partially Premixed Charge Compression Ignition (PCCI) Combustion and Post Injection. [Doctoral Dissertation]. University of Michigan; 2017. Available from: http://hdl.handle.net/2027.42/140920

University of Michigan

10. Martin, Jonathan. Exploring the Combustion Modes of A Dual-Fuel Compression Ignition Engine.

Degree: PhD, Mechanical Engineering, 2019, University of Michigan

URL: http://hdl.handle.net/2027.42/153383

► Compression-ignition (CI) engines, also known as “diesel” engines, can produce higher thermal efficiency (TE) than spark-ignition (SI) engines, which allows them to emit less carbon… (more)

▼ Compression-ignition (CI) engines, also known as “diesel” engines, can produce higher thermal efficiency (TE) than spark-ignition (SI) engines, which allows them to emit less carbon dioxide (CO2) per unit of energy generated. Unfortunately, in practice the TE of CI engines is limited by the need to maintain sufficiently low emissions of nitrogen oxides (NOx) and soot. This problem can be mitigated by operating CI engines in dual-fuel modes with port fuel injection (PFI) of gasoline supplementing the direct injection (DI) of diesel fuel. Several strategies for doing this have been introduced in recent years, but these operating modes are usually studied individually at discrete conditions. This thesis introduces a classification system for dual-fuel CI modes that links together several previously studied modes across a continuous two-dimensional diagram. The combustion modes covered by this system include the standard modes of conventional diesel combustion (CDC) and conventional dual-fuel (CDF); the well-explored advanced combustion modes of HCCI, RCCI, PCCI, and PPCI; and a relatively unexplored combustion mode that is herein titled “Piston-split Dual-Fuel Combustion” or PDFC. The results show that dual-fuel CI engines can simultaneously increase TE and lower NOx and/or soot emissions at high loads through the use of Partial HCCI (PHCCI), despite an increase in emissions of carbon monoxide (CO) and unburnt hydrocarbons (UHC). At low loads, PHCCI is not possible, but either PDFC or RCCI can be used to further improve NOx and/or soot emissions, albeit at slightly lower TE and still higher emissions of CO and UHC. This multi-mode strategy of PHCCI at high loads and PDFC or RCCI at low loads is particularly useful when low engine-out NOx emissions are required. Advisors/Committee Members: Boehman, Andre L (committee member), Lastoskie, Christian M (committee member), Lavoie, George A (committee member), Middleton, Robert John (committee member), Wooldridge, Margaret S (committee member).

Subjects/Keywords: compression-ignition engines; dual-fuel combustion; advanced combustion modes; RCCI; HCCI; thermal efficiency; Mechanical Engineering; Engineering

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APA (6^th Edition):

Martin, J. (2019). Exploring the Combustion Modes of A Dual-Fuel Compression Ignition Engine. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/153383

Chicago Manual of Style (16^th Edition):

Martin, Jonathan. “Exploring the Combustion Modes of A Dual-Fuel Compression Ignition Engine.” 2019. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/153383.

MLA Handbook (7^th Edition):

Martin, Jonathan. “Exploring the Combustion Modes of A Dual-Fuel Compression Ignition Engine.” 2019. Web. 27 Feb 2021.

Vancouver:

Martin J. Exploring the Combustion Modes of A Dual-Fuel Compression Ignition Engine. [Internet] [Doctoral dissertation]. University of Michigan; 2019. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/153383.

Council of Science Editors:

Martin J. Exploring the Combustion Modes of A Dual-Fuel Compression Ignition Engine. [Doctoral Dissertation]. University of Michigan; 2019. Available from: http://hdl.handle.net/2027.42/153383

11. Lin, Xianke. Modeling and Optimization of Power Management and Li-ion Batteries Health for Hydraulic-Electric Hybrid Vehicle.

Degree: PhD, Mechanical Engineering, 2014, University of Michigan

URL: http://hdl.handle.net/2027.42/108840

► The main goal of this work is to develop a systematic methodology to improve the range of electric vehicle and protect the battery health. Several… (more)

▼ The main goal of this work is to develop a systematic methodology to improve the range of electric vehicle and protect the battery health. Several other objectives enable achieving the main goal, including modeling, and power management optimization of hydraulic electric hybrid system, and battery degradation investigation and optimization. In order to improve the electric vehicle range, the hydraulic hybridization of electric vehicle is proposed. Physics based models of hydraulic electric hybrid vehicle are developed and the performance is analyzed. A near optimal and vehicle implementable rule-based energy management strategy is developed for the hydraulic-electric hybrid vehicle. The all electric range is improved by 68.3% through hybridization and control optimization. To further improve the range, the battery health is identified to be the key issue. Electrochemistry-based battery models are developed to investigate the degradation of the graphite/LiMn_2 O_4 cell. Our degradation study shows that the capacity fade can be divided into three stages: acceleration stage (SEI growth on anode is dominant), stabilization stage (SEI growth slows down and cathode capacity fade continues), and saturation stage (cathode has poor capacity and becomes the limiting factor). Cathode LMO fracture is repeatedly observed and suspected to be one important degradation mechanism in the cathode. A single particle fracture model is developed to investigate capacity fade induced by cathode fracture. The study shows that fracture introduces a significant capacity loss. In a 5 um particle with fracture, the capacity loss can reach to 13.7%. The particle size is another key factor that affects the mass transportation in the particle. Larger particles lead to higher internal resistance for electron transportation; therefore, fracture-induced capacity fade is more severe than with particles of smaller size. Based on the degradation analysis, a general procedure is developed to optimize the battery health while fulfilling the energy and power requirements. In total, this dissertation provides a systematic way to improve the range of electric vehicle by hydraulic hybridization and battery optimal design. The methodologies developed in this dissertation can be used to provide guidance for development of strategies for hybrid propulsion and optimal design of the battery health. Advisors/Committee Members: Lu, Wei (committee member), Bartlett, Bart (committee member), Wooldridge, Margaret S. (committee member), Lastoskie, Christian M. (committee member).

Subjects/Keywords: Hybrid Vehicle; Lithium Ion Battery; Power Management; Capacity Degradation; Optimization; Modeling; Mechanical Engineering; Engineering

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APA (6^th Edition):

Lin, X. (2014). Modeling and Optimization of Power Management and Li-ion Batteries Health for Hydraulic-Electric Hybrid Vehicle. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/108840

Chicago Manual of Style (16^th Edition):

Lin, Xianke. “Modeling and Optimization of Power Management and Li-ion Batteries Health for Hydraulic-Electric Hybrid Vehicle.” 2014. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/108840.

MLA Handbook (7^th Edition):

Lin, Xianke. “Modeling and Optimization of Power Management and Li-ion Batteries Health for Hydraulic-Electric Hybrid Vehicle.” 2014. Web. 27 Feb 2021.

Vancouver:

Lin X. Modeling and Optimization of Power Management and Li-ion Batteries Health for Hydraulic-Electric Hybrid Vehicle. [Internet] [Doctoral dissertation]. University of Michigan; 2014. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/108840.

Council of Science Editors:

Lin X. Modeling and Optimization of Power Management and Li-ion Batteries Health for Hydraulic-Electric Hybrid Vehicle. [Doctoral Dissertation]. University of Michigan; 2014. Available from: http://hdl.handle.net/2027.42/108840

12. Chung, Myoungdo. Multiscale Experimental Approaches to Li-ion Battery Research: From Particle Analysis to Optimized Battery Design.

Degree: PhD, Mechanical Engineering, 2009, University of Michigan

URL: http://hdl.handle.net/2027.42/64736

► We approach the challenges in Li-ion battery research through multiscale experiments: a small but macro scale Li-ion battery was designed for an implantable surgical device… (more)

▼ We approach the challenges in Li-ion battery research through multiscale experiments: a small but macro scale Li-ion battery was designed for an implantable surgical device for distraction osteogenesis, while in particle- to micro-scale, the baseline cathode materials for Li-ion batteries were investigated for their structural and electrochemical characteristics. For the optimized battery design study, we first identified the power / energy requirements for a common clinical protocol using a novel distraction device developed in parallel to its battery design, and then ran an algorithm to select a commercially available battery with minimal volume that satisfied the system demands. A polymer Li-ion battery was selected due to high power and energy densities as well as its favorable geometry. A bench-top prototype device, integrating an actuator, a control circuit, and a battery, was fabricated to test its functionality and reliability, and eventually will be ready for animal implantation studies. Particle- to micro- scale experimental studies of Li-ion insertion metal oxide cathode materials were conducted using simple forms of the baseline materials, such as thin films and dispersed single particles, aiming to understand their structural characteristics and electrochemical properties. Various characterization techniques including SEM, TEM, XRD, and AFM were used to observe external and internal microscopic morphology of primary particles from candidate cathode materials for EV applications, such as LiFePO4, Li[Ni1/3Co1/3Mn1/3]O2, and LiMn2O4. Their anisotropic and inhomogeneous nature was revealed due to the hierarchic structure consisting of crystal grains and grain boundaries. Thin film study of LiMn2O4 also showed similarly complex microstructures that were found to be determined by their fabrication conditions, including substrate material and annealing temperature. In an experimental study with single LiMn2O4 particles, we take one step toward precise modeling and control of large format cells in EV applications by generating and incorporating accurate model parameters, including diffusion coefficients from CV and PITT methods, and realistic particle geometries from AFM scanning data. Simulation of Li-ion intercalation with the implemented experimental measurements showed that LiMn2O4 particles could be under higher intercalation-induced stress due to slower diffusion and local stress concentration at the grain boundaries. Advisors/Committee Members: Sastry, Ann Marie (committee member), Lastoskie, Christian M. (committee member), Lu, Wei (committee member), Van Der Ven, Anton (committee member).

Subjects/Keywords: Li-ion Batteries; Particle Analysis; Medical Battery Design; Electric Vehicle; Mechanical Engineering; Engineering

…Microsystems environmental monitor testbed (WIMS-EMT) developed in the University of… …Michigan as a case for diverse power demands in a single system (Table 1.5 [19]…

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APA (6^th Edition):

Chung, M. (2009). Multiscale Experimental Approaches to Li-ion Battery Research: From Particle Analysis to Optimized Battery Design. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/64736

Chicago Manual of Style (16^th Edition):

Chung, Myoungdo. “Multiscale Experimental Approaches to Li-ion Battery Research: From Particle Analysis to Optimized Battery Design.” 2009. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/64736.

MLA Handbook (7^th Edition):

Chung, Myoungdo. “Multiscale Experimental Approaches to Li-ion Battery Research: From Particle Analysis to Optimized Battery Design.” 2009. Web. 27 Feb 2021.

Vancouver:

Chung M. Multiscale Experimental Approaches to Li-ion Battery Research: From Particle Analysis to Optimized Battery Design. [Internet] [Doctoral dissertation]. University of Michigan; 2009. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/64736.

Council of Science Editors:

Chung M. Multiscale Experimental Approaches to Li-ion Battery Research: From Particle Analysis to Optimized Battery Design. [Doctoral Dissertation]. University of Michigan; 2009. Available from: http://hdl.handle.net/2027.42/64736

13. Hammerling, Dorit M. Global Atmospheric CO2 Distributions from Satellite Observations.

Degree: PhD, Environmental Engineering, 2012, University of Michigan

URL: http://hdl.handle.net/2027.42/96085

► Carbon dioxide (CO2) is the most important anthropogenic greenhouse gas contributing to climate change. The advent of satellite observations of CO2 offers exciting opportunities to… (more)

▼ Carbon dioxide (CO2) is the most important anthropogenic greenhouse gas contributing to climate change. The advent of satellite observations of CO2 offers exciting opportunities to address some of the open questions in carbon cycle science, but also poses challenges such as large gaps and high measurement errors in CO2 satellite observations. Mapping is one way to extract valuable information from these observations, by creating observation-based global CO2 concentration products suitable both for direct interpretation and comparisons with model predictions. In this dissertation, a geostatistical mapping method for CO2 satellite observations is developed. Results from a simulation study for the Orbiting Carbon Observatory 2 (OCO-2) show that maps of atmospheric CO2 concentrations can be generated at high spatial and temporal resolution. These maps represent the atmospheric CO2 concentrations accurately at synoptic time scales, and the uncertainty estimates correctly describe the true uncertainty of the mapped concentrations. This represents a significant improvement over existing approaches, which typically have monthly or lower temporal resolutions and lack quantitative estimates of uncertainties. In an application to observations from the Japanese Greenhouse Gases Observing Satellite (GOSAT), CO2 concentration maps are shown to capture much of the synoptic scale and regional variability of CO2, in addition to its overall seasonality. Uncertainties are generally highest in the Northern Hemisphere during the height of the growing season, and lowest in areas with good data coverage and low CO2 variability in the Southern Hemisphere. A probabilistic comparison to a state-of-the-art model reveals that the most significant discrepancies captured by the GOSAT maps occur in South America in July and August, and central Asia in September to December. A signal detection study employing the developed mapping methodology is used to assess the capability of the future Active Sensing of CO2 Emissions over Nights, Days and Seasons (ASCENDS) satellite mission to detect changes in atmospheric CO2 concentrations resulting from carbon flux perturbations of high relevance: carbon release from the melting of Arctic permafrost, the shifting of fossil fuel emissions from Europe to China, and changing source/sink characteristics in the Southern Ocean. Advisors/Committee Members: Michalak, Anna M. (committee member), Ruf, Christopher S. (committee member), Lastoskie, Christian M. (committee member), Thelen, Brian J. (committee member).

Subjects/Keywords: High Resolution Mapping of Atmospheric Carbon Dioxide; Satellite Observations of Carbon Dioxide; Civil and Environmental Engineering; Engineering

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APA (6^th Edition):

Hammerling, D. M. (2012). Global Atmospheric CO2 Distributions from Satellite Observations. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/96085

Chicago Manual of Style (16^th Edition):

Hammerling, Dorit M. “Global Atmospheric CO2 Distributions from Satellite Observations.” 2012. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/96085.

MLA Handbook (7^th Edition):

Hammerling, Dorit M. “Global Atmospheric CO2 Distributions from Satellite Observations.” 2012. Web. 27 Feb 2021.

Vancouver:

Hammerling DM. Global Atmospheric CO2 Distributions from Satellite Observations. [Internet] [Doctoral dissertation]. University of Michigan; 2012. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/96085.

Council of Science Editors:

Hammerling DM. Global Atmospheric CO2 Distributions from Satellite Observations. [Doctoral Dissertation]. University of Michigan; 2012. Available from: http://hdl.handle.net/2027.42/96085

14. Xia, Tian. Aerosols and Electrical Discharge: 1. Examination of Potential Climate Impact of Mercury Control in Electrostatic Precipitators (ESPs); 2. Instantaneous Bioaerosol Inactivation by Non-Thermal Plasma.

Degree: PhD, Environmental Engineering, 2018, University of Michigan

URL: http://hdl.handle.net/2027.42/146103

► One common technology for airstream aerosol (or particulate matter) control is through electrical discharge. Electrical discharge within a neutral gas under atmospheric conditions has two… (more)

▼ One common technology for airstream aerosol (or particulate matter) control is through electrical discharge. Electrical discharge within a neutral gas under atmospheric conditions has two major essential applications related to either its physical or chemical properties. Devices such as electrostatic precipitators (ESPs) are widely applied to reduce stationary PM emission utilizing physical properties of electrical discharge. Separately, the chemical properties of the high voltage discharge can be utilized in several chemical processes, including bioaerosol disinfection. This dissertation had two research focuses related to either the physical or chemical properties of electrical discharge on aerosol control. The first study focus is on potential impact of mercury emission control by powdered activated carbon (PAC) injection to climate change due to low removal efficiency of PAC in ESPs. The injection into the flue gas of PAC is the most mature technology for controlling mercury emissions from coal combustion. However, carbonaceous particles are known to have poor capture in ESPs. Thus, the advent of mercury emissions standards for power plants has the potential for increased emissions of PAC, whose climate change impact is unclear. The study conducted the first comparative measurements of optical scattering and absorption of aerosols comprised of varying mixtures of coal combustion fly ash and PAC. A partially fluidized bed (FB) containing fly ash-PAC admixtures with varying PAC concentrations elutriates aerosol agglomerates. A photo-acoustic extinctiometer (PAX) extractively samples from the FB flow, providing measurements of optical absorption and scattering coefficients of fly ash (FA) alone and FA-PAC admixtures. The results indicate that the increase of carbonaceous particles in the FB emissions can cause a significant linear increase of their mass absorption cross sections. Thus, widespread adoption of activated carbon injection in conjunction with ESPs has the potential to constitute a new source of light absorbing (and climate warming) particle emissions. The second research focus is on packed-bed non-thermal plasma (NTP) discharges and its in-flight inactivation of bacteriophage MS2 and Porcine Reproductive and Respiratory Syndrome virus (PRRSv). To reduce threats of airborne infectious disease outbreaks, there exists a need for control measures that provide effective protection while imposing minimal pressure differential, where NTP can be a solution. In the first part of this study, a low-cost consumer-grade ultrasonic humidifier is proved to consistently suspend dry MS2 aerosols into a constant air flow, and the ultrasonic atomization rate can be monitored in real-time by laser-photodiode light attenuation measurements. In the second part, suspended viral aerosols in a controlled airstream were subjected to NTP exposure within a packed-bed dielectric barrier discharge reactor. Results of plaque assays for MS2 and TCID50 (50% Tissue culture infective dose) for PRRSv showed increasing inactivation of… Advisors/Committee Members: Clack, Herek (committee member), Dvonch, Joseph T (committee member), Lastoskie, Christian M (committee member), Wigginton, Krista (committee member).

Subjects/Keywords: Aerosol Control; Electrostatic Precipitators (ESPs); Powdered Activated Carbon Injection for Mercury Control from Coal Fired Power Plants; Optical Scattering and Absorption; Non-Thermal Plasma; Virus Aerosolization and Airstream Disinfection; Civil and Environmental Engineering; Engineering

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APA (6^th Edition):

Xia, T. (2018). Aerosols and Electrical Discharge: 1. Examination of Potential Climate Impact of Mercury Control in Electrostatic Precipitators (ESPs); 2. Instantaneous Bioaerosol Inactivation by Non-Thermal Plasma. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/146103

Chicago Manual of Style (16^th Edition):

Xia, Tian. “Aerosols and Electrical Discharge: 1. Examination of Potential Climate Impact of Mercury Control in Electrostatic Precipitators (ESPs); 2. Instantaneous Bioaerosol Inactivation by Non-Thermal Plasma.” 2018. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/146103.

MLA Handbook (7^th Edition):

Xia, Tian. “Aerosols and Electrical Discharge: 1. Examination of Potential Climate Impact of Mercury Control in Electrostatic Precipitators (ESPs); 2. Instantaneous Bioaerosol Inactivation by Non-Thermal Plasma.” 2018. Web. 27 Feb 2021.

Vancouver:

Xia T. Aerosols and Electrical Discharge: 1. Examination of Potential Climate Impact of Mercury Control in Electrostatic Precipitators (ESPs); 2. Instantaneous Bioaerosol Inactivation by Non-Thermal Plasma. [Internet] [Doctoral dissertation]. University of Michigan; 2018. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/146103.

Council of Science Editors:

Xia T. Aerosols and Electrical Discharge: 1. Examination of Potential Climate Impact of Mercury Control in Electrostatic Precipitators (ESPs); 2. Instantaneous Bioaerosol Inactivation by Non-Thermal Plasma. [Doctoral Dissertation]. University of Michigan; 2018. Available from: http://hdl.handle.net/2027.42/146103

15. Gu, Wenyu. Metals and Methanotrophs: 1. Genetic and Biochemical Characterization of the Uptake and Synthesis of Methanobactin; 2. Bioinformatic Analyses of the Effect of Rare Earth Elements on Gene Expression.

Degree: PhD, Environmental Engineering, 2017, University of Michigan

URL: http://hdl.handle.net/2027.42/138475

► Methanotrophs are a group of bacteria that use methane as their sole carbon and energy source. These microbes have various applications including methane removal, biodegradation… (more)

▼ Methanotrophs are a group of bacteria that use methane as their sole carbon and energy source. These microbes have various applications including methane removal, biodegradation of halogenated hydrocarbons, and valorization of methane to various products including biofuels, bioplastics, and single cell protein. Current obstacles for the application of aerobic methanotrophs include incomplete understanding of their metabolism and genetics. This work studies the methanotrophic response to metals, i.e., copper and rare earth elements, with the goal of achieving better control of methanotrophic activity. The expression and activities of alternative forms of methane monooxygenases in methanotrophs are regulated by the availability of copper. The genetic regulation by copper in methanotrophs involves in a copper-chelating molecule called methanobactin (mb) produced by methanotrophs. First, the uptake mechanism of mb was investigated. mbnT, encoding for a TonB-dependent transporter, was knocked-out in Methylosinus trichosporium OB3b. The mutant was able to synthesize and secrete mb but not take it up as evidenced by significant decrease in copper uptake when grown at presence of exogenous mb. The mutant was, however, still able to take up free copper, indicating that there is (are) alternative copper uptake pathway(s) in M. trichosporium OB3b. Second, the biosynthesitic pathway of mb was investigated. Specifically, mbnN, encoding for an aminotransferase, was disrupted in M. trichosporium OB3b. mb produced by this mutant has only one of the two oxazolone rings and the C-terminal methionine was missing. This study lays the foundation for achieving fine-tuning mb structure and for enhancing its production for potential applications. In addition to copper, it was found that cerium also regulates key enzymes in methanotrophs, i.e., alternative forms of methanol dehydrogenases (MeDHs). This finding was first extended to consider the effect of other rare earth elements (REEs). It was found that lanthanum, praseodymium, neodymium and samarium also regulate the expression of MeDHs in M. trichosporium OB3b. These effects, however, were only observed in the absence of copper, indicating cross-regulation by copper and REEs. Second, the whole transcriptomic response to copper and/or cerium in M. trichosporium OB3b was studied using transcriptomic analyses. Interestingly, the largest difference in gene expression was observed when both copper and cerium were present. Many genes of the central methane oxidation pathway, the serine cycle, and the ethylmalonyl-CoA pathway were upregulated, indicating more efficient carbon assimilation. Lastly, attempts were made to elucidate alternative mechanism(s) of copper uptake in M. trichosporium OB3b. Specifically, copCD, putatively encoding for a periplasmic copper-binding protein and an inner membrane protein, respectively, were knocked out in wildtype and a mb-defective mutant of M. trichosporium OB3b. Our results showed that these genes are not critical for copper uptake nor were they basis of… Advisors/Committee Members: Semrau, Jeremy D (committee member), Schloss, Patrick D (committee member), Lastoskie, Christian M (committee member), Murrell, Colin (committee member).

Subjects/Keywords: Methanotroph; Methanobactin; copper; rare earth elements; genetic regulation; Civil and Environmental Engineering; Engineering

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APA (6^th Edition):

Gu, W. (2017). Metals and Methanotrophs: 1. Genetic and Biochemical Characterization of the Uptake and Synthesis of Methanobactin; 2. Bioinformatic Analyses of the Effect of Rare Earth Elements on Gene Expression. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/138475

Chicago Manual of Style (16^th Edition):

Gu, Wenyu. “Metals and Methanotrophs: 1. Genetic and Biochemical Characterization of the Uptake and Synthesis of Methanobactin; 2. Bioinformatic Analyses of the Effect of Rare Earth Elements on Gene Expression.” 2017. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/138475.

MLA Handbook (7^th Edition):

Gu, Wenyu. “Metals and Methanotrophs: 1. Genetic and Biochemical Characterization of the Uptake and Synthesis of Methanobactin; 2. Bioinformatic Analyses of the Effect of Rare Earth Elements on Gene Expression.” 2017. Web. 27 Feb 2021.

Vancouver:

Gu W. Metals and Methanotrophs: 1. Genetic and Biochemical Characterization of the Uptake and Synthesis of Methanobactin; 2. Bioinformatic Analyses of the Effect of Rare Earth Elements on Gene Expression. [Internet] [Doctoral dissertation]. University of Michigan; 2017. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/138475.

Council of Science Editors:

Gu W. Metals and Methanotrophs: 1. Genetic and Biochemical Characterization of the Uptake and Synthesis of Methanobactin; 2. Bioinformatic Analyses of the Effect of Rare Earth Elements on Gene Expression. [Doctoral Dissertation]. University of Michigan; 2017. Available from: http://hdl.handle.net/2027.42/138475

16. Shin, Ho Sop. Degradation Mechanisms of Electrode/Electrolyte Interfaces in Li-Ion Batteries.

Degree: PhD, Mechanical Engineering, 2015, University of Michigan

URL: http://hdl.handle.net/2027.42/111445

► Many efforts have been focused on reducing the rate at which the batteries degrade, i.e., the loss of capacity and power over time. Among the… (more)

▼ Many efforts have been focused on reducing the rate at which the batteries degrade, i.e., the loss of capacity and power over time. Among the many causes of reduced capacity and power, the instability of the electrode/electrolyte interface has emerged as one of the most prominent issues, but, at the same time, it is likely the least understood issue. This instability is mostly associated with chemical and mechanical degradation processes of electrode/electrolyte interfaces. The aim of this dissertation is to elucidate the mechanisms by which degradation occurs at the electrode/electrolyte interface by evaluating the changes in the properties of the interface and correlating these changes with the capacity and power fade of Li-ion batteries. Various types of cells and experimental methodologies have been developed, and the combination of several analytical techniques has been utilized to obtain a conclusive understanding of the changes that occur in the electrode/electrolyte interface. As a complementary tool, atomistic-scale simulations including molecular dynamics (MD) and density functional theory (DFT) have been used for better understanding and explanation what we have observed. This dissertation addresses the chemical and mechanical degradation occurring at the graphite/electrolyte and LiMn2O4/electrolyte interfaces. First, degradation mechanisms of the solid electrolyte interphase (SEI) induced by elevated temperatures and dissolved Mn-ions were identified (Chapter 2 and 3). Second, the mechanical aspect of the SEI layer was investigated by evaluating its elastic modulus computationally and experimentally (Chapter 4). Third, the effects of fluoroethylene carbonate (FEC) were investigated and the associated mechanisms were identified (Chapter 5). Fourth, the influence of dissolved manganese ions on the structural degradation of graphite was investigated (Chapter 6). The findings from this research can provide a fundamental understanding of chemical and physical processes that underlie the degradation of the SEI layer and concomitant other degradation phenomena. Such an understanding is essential to gain insights into strategies for controlling or optimizing the properties of the SEI to provide the mechanical and chemical stability of the electrode/electrolyte interface. Advisors/Committee Members: Lu, Wei (committee member), Lastoskie, Christian M. (committee member), Siegel, Donald Jason (committee member), Park, Jonghyun (committee member).

Subjects/Keywords: Li-ion battery; Solid electrolyte interphase (SEI); Degradation mechanism; Fluoroethylene carbonate (FEC); Mechanical Engineering; Engineering

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APA (6^th Edition):

Shin, H. S. (2015). Degradation Mechanisms of Electrode/Electrolyte Interfaces in Li-Ion Batteries. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/111445

Chicago Manual of Style (16^th Edition):

Shin, Ho Sop. “Degradation Mechanisms of Electrode/Electrolyte Interfaces in Li-Ion Batteries.” 2015. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/111445.

MLA Handbook (7^th Edition):

Shin, Ho Sop. “Degradation Mechanisms of Electrode/Electrolyte Interfaces in Li-Ion Batteries.” 2015. Web. 27 Feb 2021.

Vancouver:

Shin HS. Degradation Mechanisms of Electrode/Electrolyte Interfaces in Li-Ion Batteries. [Internet] [Doctoral dissertation]. University of Michigan; 2015. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/111445.

Council of Science Editors:

Shin HS. Degradation Mechanisms of Electrode/Electrolyte Interfaces in Li-Ion Batteries. [Doctoral Dissertation]. University of Michigan; 2015. Available from: http://hdl.handle.net/2027.42/111445

17. Tenney, Craig M. Molecular Simulation of Carbon Dioxide Adsorption for Carbon Capture and Storage.

Degree: PhD, Applied Physics and Environmental Engineering, 2009, University of Michigan

URL: http://hdl.handle.net/2027.42/62442

► Capture of CO2 from fossil fuel power plants and sequestration in unmineable coal seams are achievable methods for reducing atmospheric emissions of this greenhouse gas.… (more)

▼ Capture of CO2 from fossil fuel power plants and sequestration in unmineable coal seams are achievable methods for reducing atmospheric emissions of this greenhouse gas. To aid the development of effective CO2capture and sequestration technologies, a series of molecular simulation studies were conducted to study the adsorption of CO2 and related species onto heterogeneous, solid adsorbents. To investigate the influence of surface heterogeneity upon adsorption behavior in activated carbons and coal, isotherms were generated via grand canonical Monte Carlo (GCMC) simulation for CO2 adsorption in slit-shaped pores with several variations of chemical and structural heterogeneity. Adsorption generally increased with increasing oxygen content and the presence of holes or furrows, which acted as preferred binding sites. To investigate the potential use of the flexible metal organic framework (MOF) Cu(BF4)2(bpy)2 (bpy=bipyridine) for CO2capture, pure- and mixed-gas adsorption was simulated at conditions representative of power plant process streams. This MOF was chosen because it displays a novel behavior in which the crystal structure reversibly transitions from an empty, zero porosity state to a saturated, expanded state at the “gate pressure”. Estimates of CO2 capacity above the gate pressure from GCMC simulations using a rigid MOF model showed good agreement with experiment. The CO2 adsorption capacity and estimated heats of adsorption are comparable to common physi-adsorbents under similar conditions. Mixed-gas simulations predicted CO2/N2and CO2/H2selectivities higher than typical microporous materials. To more closely investigate this gating effect, hybrid Monte-Carlo/molecular-dynamics (MCMD) was used to simulate adsorption using a flexible MOF model. Simulation cell volumes remained relatively constant at low gas pressures before increasing at higher pressure. Mixed-gas simulations predicted CO2/N2 selectivities comparable to other microporous adsorbents. To study the molecular processes relevant to storage of CO2 in unmineable coal seams with enhanced methane recovery, a representative bituminous coal was simulated using MD and a hybrid Gibbs-ensemble-Monte-Carlo/MD method. Simulation predicted a bulk density of 1.24 g/ml for the dry coal, which compares favorably with the experimental value of 1.3 g/ml. Consistent with known coal properties, simulation models showed stacking of macromolecular graphitic regions and preferential adsorption of CO2 relative to methane. Advisors/Committee Members: Lastoskie, Christian M. (committee member), Kopelman, Raoul (committee member), Weber, Jr., Walter J. (committee member), Wright, Steven J. (committee member).

Subjects/Keywords: Molecular Simulation; Coal; Carbon Dioxide; Adsorption; Civil and Environmental Engineering; Physics; Engineering; Science

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APA (6^th Edition):

Tenney, C. M. (2009). Molecular Simulation of Carbon Dioxide Adsorption for Carbon Capture and Storage. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/62442

Chicago Manual of Style (16^th Edition):

Tenney, Craig M. “Molecular Simulation of Carbon Dioxide Adsorption for Carbon Capture and Storage.” 2009. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/62442.

MLA Handbook (7^th Edition):

Tenney, Craig M. “Molecular Simulation of Carbon Dioxide Adsorption for Carbon Capture and Storage.” 2009. Web. 27 Feb 2021.

Vancouver:

Tenney CM. Molecular Simulation of Carbon Dioxide Adsorption for Carbon Capture and Storage. [Internet] [Doctoral dissertation]. University of Michigan; 2009. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/62442.

Council of Science Editors:

Tenney CM. Molecular Simulation of Carbon Dioxide Adsorption for Carbon Capture and Storage. [Doctoral Dissertation]. University of Michigan; 2009. Available from: http://hdl.handle.net/2027.42/62442

18. Gorrepati, Elizabeth Ann. Silica Precipitation from Analcime Dissolution.

Degree: PhD, Chemical Engineering, 2009, University of Michigan

URL: http://hdl.handle.net/2027.42/62244

► Pure monosilicic acid solutions mimic the precipitation of silica dissolved from analcime in HCl. Thus, mineral dissolution and silica precipitation are decoupled and pure monosilicic… (more)

▼ Pure monosilicic acid solutions mimic the precipitation of silica dissolved from analcime in HCl. Thus, mineral dissolution and silica precipitation are decoupled and pure monosilicic acid solutions were used to study the precipitation of silicon dissolved from minerals. Monosilicic acid solutions were used to study silicon precipitation using UV-Vis and DLS. UV-Vis results showed that under very acidic conditions monosilicic acid disappears rapidly from solution and follows second-order disappearance kinetics. Then, from DLS, it is shown that within the first few minutes, monosilicic acid polymerized to form primary particles ~5nm in diameter, which then flocculate, with mean floc diameter increasing exponentially with time. Both the monomer disappearance and flocculation rate increase with increasing HCl concentration. The flocculation was computer-simulated using a Smoluchowski equation modified for a geometric population balance with a reaction-limited aggregation (RLA) kernel. DLS-measured mean silica particle size agreed well with the simulated mean particle sizes. Salt experiments indicate that 1M salt added to HCl can increase monosilicic acid disappearance rate and silica particle growth rate in the order: AlCl3 > CaCl2 > MgCl2 > NaCl > CsCl > no salt. UV-Vis results showed that monosilicic acid disappears rapidly and follows a third-order kinetic rate law in contrast to second-order when no salt is present. DLS results showed that silica particle size also increases exponentially with time when salt is present. It was also found that specific reaction rate constants: monosilicic acid disappearance rate constant, particle growth rate constant and computer-simulation aggregation rate constant, increase exponentially for all salts as a function of solution ionic strength. Finally, initial dissolution rate of analcime in the strong acids HCl, HBr, and HNO3 are very similar and follow a Michaelis-Menten mechanism. At proton concentrations less than 0.055M, initial dissolution rate in citric acid was faster than initial dissolution rate in the strong acids. The observed plateau in AAS/ICP-MS silicon concentration during analcime dissolution exists because of a recondensation reaction between silanol groups within dissolving analcime. The recondensation rate varies in strong acids corresponding to the order: H2SO4 > HI > HBr > HCl > HNO3 Advisors/Committee Members: Fogler, H. Scott (committee member), Lahann, Joerg (committee member), Lastoskie, Christian M. (committee member), Schwank, Johannes W. (committee member).

Subjects/Keywords: Analcime; Silica; Precipitation; Silica Precipitation; Silica Polymerization; Flocculation; Chemical Engineering; Engineering

…R. L. Ph.D. Dissertation, University of Michigan, Ann Arbor, MI, 2006, p.6. 3 http… …Formation in Carbonate Porous Media, Ph.D thesis, University of Michigan-Ann Arbor, 1998, p.33. 22… …Transport and Reaction on Wormhole Formation in Carbonate Porous Media, Ph.D thesis, University of… …Michigan-Ann Arbor, 1998, p.4. 8 Breck, D. W. Zeolite Molecular Sieves; John Wiley and Sons: New…

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APA (6^th Edition):

Gorrepati, E. A. (2009). Silica Precipitation from Analcime Dissolution. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/62244

Chicago Manual of Style (16^th Edition):

Gorrepati, Elizabeth Ann. “Silica Precipitation from Analcime Dissolution.” 2009. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/62244.

MLA Handbook (7^th Edition):

Gorrepati, Elizabeth Ann. “Silica Precipitation from Analcime Dissolution.” 2009. Web. 27 Feb 2021.

Vancouver:

Gorrepati EA. Silica Precipitation from Analcime Dissolution. [Internet] [Doctoral dissertation]. University of Michigan; 2009. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/62244.

Council of Science Editors:

Gorrepati EA. Silica Precipitation from Analcime Dissolution. [Doctoral Dissertation]. University of Michigan; 2009. Available from: http://hdl.handle.net/2027.42/62244

19. Lee, Yoon Koo. Effects of Transition Metal Dissolution and Deposition on LI-Ion Batteries: A Multi-Scale Approach.

Degree: PhD, Mechanical Engineering, 2015, University of Michigan

URL: http://hdl.handle.net/2027.42/111462

► In the past decade, lithium-ion (Li-ion) batteries have become increasingly important components in vehicle electrification due to their high power and energy density. However, Li-ion… (more)

▼ In the past decade, lithium-ion (Li-ion) batteries have become increasingly important components in vehicle electrification due to their high power and energy density. However, Li-ion batteries exhibit degradations especially during long-term cycling or storage at elevated temperatures. One of the key degradation mechanisms of Li-ion batteries is transition metal dissolution of the cathode materials and deposition of transition metals onto the anode. Therefore, this dissertation investigates the fundamental physics underlying degradation mechanisms and presents effective solutions for minimizing metal dissolution and improving battery cell performance. Based on a series of experiments and numerical simulations, this dissertation 1) investigates manganese dissolution and deposition mechanisms, 2) predicts cell degradations, 3) presents an optimized ratio for composite electrodes, and 4) suggests approaches to reduce manganese dissolution. To obtain the results, a number of experiments were conducted to understand degradation phenomena and to provide input parameters for simulations. These experiments included 1) characterizations of both positive and negative electrodes, 2) quantifications of the amount of dissolved and deposited manganese, and 3) electrochemical measurements of the cell behaviors. Multi-scale simulations were implemented on both the cell scale and the atomistic scale. Cell scale simulations were employed to predict the cycle life of battery systems. Atomistic scale simulations were performed to investigate and subsequently minimize manganese dissolution. Moreover, comparisons between experiments and cell scale simulations were conducted to gain an advanced understanding of degradation mechanisms and to validate the simulations. The current study found that both active material loss and electrode degradation due to manganese dissolution critically influence the performance of the cathode. Moreover, by depositing onto the anode, dissolved manganese ions accelerate the formation of the decomposed layer and continuously cause capacity fade. These results suggest that reducing manganese dissolution is necessary to improve battery capacity and cell performance. Finally, the current study suggests several effective solutions for minimizing and preventing manganese dissolution. These solutions include 1) optimization of the composition ratio in composite cathode and 2) surface treatments such as changing surface orientations and doping elements. Advisors/Committee Members: Lu, Wei (committee member), Lastoskie, Christian M. (committee member), Wooldridge, Margaret S. (committee member), Park, Jonghyun (committee member).

Subjects/Keywords: Li-ion battery degradation mechanism; transition metal dissolution; li-ion battery multi-scale simulations; Mechanical Engineering; Engineering

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APA (6^th Edition):

Lee, Y. K. (2015). Effects of Transition Metal Dissolution and Deposition on LI-Ion Batteries: A Multi-Scale Approach. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/111462

Chicago Manual of Style (16^th Edition):

Lee, Yoon Koo. “Effects of Transition Metal Dissolution and Deposition on LI-Ion Batteries: A Multi-Scale Approach.” 2015. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/111462.

MLA Handbook (7^th Edition):

Lee, Yoon Koo. “Effects of Transition Metal Dissolution and Deposition on LI-Ion Batteries: A Multi-Scale Approach.” 2015. Web. 27 Feb 2021.

Vancouver:

Lee YK. Effects of Transition Metal Dissolution and Deposition on LI-Ion Batteries: A Multi-Scale Approach. [Internet] [Doctoral dissertation]. University of Michigan; 2015. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/111462.

Council of Science Editors:

Lee YK. Effects of Transition Metal Dissolution and Deposition on LI-Ion Batteries: A Multi-Scale Approach. [Doctoral Dissertation]. University of Michigan; 2015. Available from: http://hdl.handle.net/2027.42/111462

20. Tran, Trinh D. Molecular Simulation of Carbon Dioxide Capture on Elastic Layered Metal-Organic Framework Adsorbents.

Degree: PhD, Environmental Engineering, 2012, University of Michigan

URL: http://hdl.handle.net/2027.42/94064

► The likelihood of fossil fuel power plants being targeted for future CO2 emissions regulation creates a motivation for developing an alternative CO2 capture method that… (more)

▼ The likelihood of fossil fuel power plants being targeted for future CO2 emissions regulation creates a motivation for developing an alternative CO2 capture method that is more sustainable and less energy intensive than the current approach using amine solvents. A special class of metal-organic framework adsorbents known as elastic layered metal-organic frameworks (ELM) exhibit a step-like CO2 adsorption isotherm that offers intriguing advantages for CO2 capture applications in comparison to other proposed carbon capture adsorbents with Langmuir-like adsorption isotherms. Molecular simulations and experiments were therefore carried out to explain the adsorption phenomena observed for ELM material and assess the suitability of ELM adsorbents for CO2 capture from flue gas and synthesis gas mixtures. The hybrid osmotic Monte Carlo (HOMC) simulation methodology developed as a part of this work, for the first time has provided atomistic insights into the mechanism leading to the expansion of the material and CO2 isosteric heat of adsorption profiles. The adsorption-induced expansion was shown to depend on the CO2 orientation transition and the interplay of the CO2-framework configuration, to increase CO2-CO2 interaction energy by 1.6 kJ/mol compared to the pre-expansion state. Predicted CO2 selectivities (from 44 to 600 with different temperatures and pressures) are comparable to those typically observed with other microporous materials that have been proposed as carbon capture adsorbents (typically from 3 – 1000). In addition, the CO2 isosteric heat of adsorption of ELMs are moderate (23 – 28 kJ/mol) compared to other current adsorbents (30 – 45 kJ/mol). Structure-function relationships established for this series of ELM adsorbents shows that the gate pressure is to follow the metal vertex trend Cu2+ < Co2+ < Ni2+ from lowest to highest gate pressure for ELM framework series investigated in this work, containing BF4- and CF3SO3- as the anions. Results of the study show that ELM materials possess important features of an effective carbon capture adsorbent such as high CO2 selectivity, moderate CO2 heat of adsorption. Broadly speaking, the simulation results and experimental studies reported in this work support the conclusion that ELM adsorbents have the requisite material properties to merit further consideration as carbon capture adsorbents. Advisors/Committee Members: Lastoskie, Christian M. (committee member), Savage, Phillip E. (committee member), Demond, Avery H. (committee member), Olson, Terese M. (committee member).

Subjects/Keywords: Molecular Simulation; Carbon Capture; Metal-organic Framework; Civil and Environmental Engineering; Engineering

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APA (6^th Edition):

Tran, T. D. (2012). Molecular Simulation of Carbon Dioxide Capture on Elastic Layered Metal-Organic Framework Adsorbents. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/94064

Chicago Manual of Style (16^th Edition):

Tran, Trinh D. “Molecular Simulation of Carbon Dioxide Capture on Elastic Layered Metal-Organic Framework Adsorbents.” 2012. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/94064.

MLA Handbook (7^th Edition):

Tran, Trinh D. “Molecular Simulation of Carbon Dioxide Capture on Elastic Layered Metal-Organic Framework Adsorbents.” 2012. Web. 27 Feb 2021.

Vancouver:

Tran TD. Molecular Simulation of Carbon Dioxide Capture on Elastic Layered Metal-Organic Framework Adsorbents. [Internet] [Doctoral dissertation]. University of Michigan; 2012. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/94064.

Council of Science Editors:

Tran TD. Molecular Simulation of Carbon Dioxide Capture on Elastic Layered Metal-Organic Framework Adsorbents. [Doctoral Dissertation]. University of Michigan; 2012. Available from: http://hdl.handle.net/2027.42/94064

21. Chae, Kyungchan. Mass Diffusion and Chemical Kinetic Data for Jet Fuel Surrogates.

Degree: PhD, Mechanical Engineering, 2010, University of Michigan

URL: http://hdl.handle.net/2027.42/78769

► The predictive capability of combustion modeling is directly related to the accuracy of the models and data used for molecular transport and chemical kinetics. In… (more)

▼ The predictive capability of combustion modeling is directly related to the accuracy of the models and data used for molecular transport and chemical kinetics. In this work, we report on improvements in both categories. The gas kinetic theory (GKT) has been widely used to determine the transport properties of gas-phase molecules because of its simplicity and the lack of experimental data, especially at high temperatures. The major focus of this thesis is to determine the transport properties of complex molecules and suggest an alternative way to overcome the limitations of GKT, especially for large polyatomic molecules. We also recommend a correction term to the expression of the diffusion coefficients that allows the expansion of the validity of the GKT to include molecules with complex geometries and systems at high temperatures. We compute the diffusion coefficients for three classes of hydrocarbons (linear alkanes, cycloalkanes and aromatic molecules) using Molecular Dynamics (MD) simulations with all-atom potentials to incorporate the effects of molecular configurations. The results are compared with the values obtained using GKT, showing that the latter theory overestimates the diffusion of large polyatomic molecules and the error increases for molecules of significantly non-spherical shape. A detailed analysis of the relative importance of the potentials used for MD simulations and the structures of the molecules highlights the importance of the molecular shape in evaluating accurate diffusion coefficients. We also proposed a correction term for the collision diameter used in GKT, based on the radii of gyration of molecules. In the field of chemical kinetics, we report on the reaction mechanisms for the decomposition of decalin, one of the main components of jet fuel surrogates. We identify fifteen reaction pathways and determine the reaction rates using ab-initio techniques and transition state theory. The new kinetic mechanism of decalin is used to study the combustion of decalin showing the importance of the new reactions in predicting combustion products. Advisors/Committee Members: Violi, Angela (committee member), Elvati, Paolo (committee member), Im, Hong G. (committee member), Lastoskie, Christian M. (committee member), Wooldridge, Margaret S. (committee member).

Subjects/Keywords: Mass Diffusion Coefficients; Mechanical Engineering; Engineering

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APA (6^th Edition):

Chae, K. (2010). Mass Diffusion and Chemical Kinetic Data for Jet Fuel Surrogates. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/78769

Chicago Manual of Style (16^th Edition):

Chae, Kyungchan. “Mass Diffusion and Chemical Kinetic Data for Jet Fuel Surrogates.” 2010. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/78769.

MLA Handbook (7^th Edition):

Chae, Kyungchan. “Mass Diffusion and Chemical Kinetic Data for Jet Fuel Surrogates.” 2010. Web. 27 Feb 2021.

Vancouver:

Chae K. Mass Diffusion and Chemical Kinetic Data for Jet Fuel Surrogates. [Internet] [Doctoral dissertation]. University of Michigan; 2010. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/78769.

Council of Science Editors:

Chae K. Mass Diffusion and Chemical Kinetic Data for Jet Fuel Surrogates. [Doctoral Dissertation]. University of Michigan; 2010. Available from: http://hdl.handle.net/2027.42/78769

22. Han, Sang Woo. Transport and Kinetic Phenomena Linked to Power Performance of Lithium-Ion Batteries.

Degree: PhD, Mechanical Engineering, 2014, University of Michigan

URL: http://hdl.handle.net/2027.42/107146

► While energy density of a Li-ion cell depends on the choice of Li-ion active materials, power density depends on cell design and a set of… (more)

▼ While energy density of a Li-ion cell depends on the choice of Li-ion active materials, power density depends on cell design and a set of well-balanced transport and kinetic material properties. Furthermore, the Li-ion cell rate capability improvement often comes at the expense of underutilizing available energy due to safety and cycle-life constraints. Hence, in this study, various transport and kinetic phenomena occurring inside a cell are examined to optimize the cell power performance. Lithium-ion battery active materials are polycrystalline consisting of crystallites of varying size and orientation separated by grain boundaries. To investigate the grain boundary influence on battery performance, a single polycrystalline particle Li-ion cell model is developed. A Voronoi grain size distribution is employed in generating polycrystalline particles. Under galvanostatic and potentiodynamic cycling conditions, intercalation-induced stress, effective Li+ diffusivity, and capacity utilization are examined. It is found that the effective Li+ diffusivity is highly correlated with the grain boundary density while the maximum intercalation-induced stress depends on both the grain boundary density and the network structure. In addition, the particle capacity utilization improves with increasing grain boundary density, especially at high C-rates. During cycles, many Li-ion active materials undergo a volumetric strain that may cause the material to fracture. On the other hand, the stress field has a benefit of enhancing Li+ diffusivity inside active materials. To estimate the intercalation-induced stress level, an in-situ AFM system is utilized in measuring particle morphological changes during cycles. Furthermore, a numerical method is used to quantify the Li+ diffusivity enhancement caused by the intercalation-induced stress field. The rate capability of a Li-ion cell depends on multiple transport and kinetic phenomena occurring inside the cell, and the rates at which such phenomena occur depend on cell material properties. To understand how a cell electrochemical dynamic response changes with material properties, a sensitivity analysis of transport and kinetic parameters on cell performance is performed. It is found that different types of material properties have a significant influence on specific parts of a cell operating potential profile. Moreover, given a set of material properties, associated overpotentials are quantified. Advisors/Committee Members: Sastry, Ann Marie (committee member), Lu, Wei (committee member), Lastoskie, Christian M. (committee member), Wooldridge, Margaret S. (committee member), Park, Jonghyun (committee member).

Subjects/Keywords: Li-ion Battery Rate Capability; Mechanical Engineering; Engineering

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APA (6^th Edition):

Han, S. W. (2014). Transport and Kinetic Phenomena Linked to Power Performance of Lithium-Ion Batteries. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/107146

Chicago Manual of Style (16^th Edition):

Han, Sang Woo. “Transport and Kinetic Phenomena Linked to Power Performance of Lithium-Ion Batteries.” 2014. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/107146.

MLA Handbook (7^th Edition):

Han, Sang Woo. “Transport and Kinetic Phenomena Linked to Power Performance of Lithium-Ion Batteries.” 2014. Web. 27 Feb 2021.

Vancouver:

Han SW. Transport and Kinetic Phenomena Linked to Power Performance of Lithium-Ion Batteries. [Internet] [Doctoral dissertation]. University of Michigan; 2014. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/107146.

Council of Science Editors:

Han SW. Transport and Kinetic Phenomena Linked to Power Performance of Lithium-Ion Batteries. [Doctoral Dissertation]. University of Michigan; 2014. Available from: http://hdl.handle.net/2027.42/107146

23. Song, Dong Hoon. Biophysical Significance of Mitochondrial Properties on Mitochondrial Function: Experimental-Computational Approach.

Degree: PhD, Mechanical Engineering, 2013, University of Michigan

URL: http://hdl.handle.net/2027.42/99868

► With the increase in average life expectancy over the last few decades, the importance of research on central nervous system (CNS) diseases has continuously grown.… (more)

▼ With the increase in average life expectancy over the last few decades, the importance of research on central nervous system (CNS) diseases has continuously grown. In one effort to reveal the mechanisms of these diseases, mitochondria have been extensively studied in close relation to neurodegeneration and aging because of their decisive roles in apoptosis and cellular bioenergetics. However, the precise mechanisms behind mitochondrial functions in the development and progression of CNS diseases as well as how mitochondrial properties may reflect the functional states of mitochondria have not yet been elucidated. Throughout the dissertation, we started our mitochondrial research at the level of individual mitochondria. The scope of the research was then extended to the properties of the mitochondrial population. Finally, we shifted our attention into the internal structure and corresponding electrochemistry of mitochondria. First, we introduced image analysis methods in order to simultaneously quantify the changes in mitochondrial properties under 1,3-DNB exposure. By using these image analysis techniques, we presented that major membrane potential fluctuations are mostly accompanied by abrupt changes in mitochondrial morphology. Additionally, we found that 1,3-DNB can induce statistically significant changes in mitochondrial morphology and membrane potential, and that theses alterations may not be related to the mitochondrial permeability transition. Next, we developed a mitochondrion model simulating the electrochemical potential gradient across the inner mitochondrial membrane (IMM) and investigated the biophysical significance of the IMM. By performing simulations with various morphological parameters, we showed that a crista can enhance the capacity for ATP synthesis. Moreover, we identified key morphological parameters that may potentially represent the energy state of mitochondria. Finally, we investigated the effects of the local pH gradient on the IMM dynamics. A numerical model was developed to simulate the morphological evolution of the cristae membrane at the given pH profile. By using this model, we demonstrated that a tubular crista structure can be formed and regulated by the local pH gradient. The simulation results also suggested that the cristae membrane may contain a higher composition of cardiolipin than the other parts of the IMM. Advisors/Committee Members: Lu, Wei (committee member), Sastry, Ann Marie (committee member), Philbert, Martin A. (committee member), Lastoskie, Christian M. (committee member), Park, Jonghyun (committee member).

Subjects/Keywords: Mitochondria; Mechanical Engineering; Engineering

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APA (6^th Edition):

Song, D. H. (2013). Biophysical Significance of Mitochondrial Properties on Mitochondrial Function: Experimental-Computational Approach. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/99868

Chicago Manual of Style (16^th Edition):

Song, Dong Hoon. “Biophysical Significance of Mitochondrial Properties on Mitochondrial Function: Experimental-Computational Approach.” 2013. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/99868.

MLA Handbook (7^th Edition):

Song, Dong Hoon. “Biophysical Significance of Mitochondrial Properties on Mitochondrial Function: Experimental-Computational Approach.” 2013. Web. 27 Feb 2021.

Vancouver:

Song DH. Biophysical Significance of Mitochondrial Properties on Mitochondrial Function: Experimental-Computational Approach. [Internet] [Doctoral dissertation]. University of Michigan; 2013. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/99868.

Council of Science Editors:

Song DH. Biophysical Significance of Mitochondrial Properties on Mitochondrial Function: Experimental-Computational Approach. [Doctoral Dissertation]. University of Michigan; 2013. Available from: http://hdl.handle.net/2027.42/99868

24. Lim, Dong Hee. Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron.

Degree: PhD, Environmental Engineering, 2008, University of Michigan

URL: http://hdl.handle.net/2027.42/61730

► This study investigated the adsorption and dissociation of perchloroethene (PCE), trichloroethene (TCE), and cis-dichloroethene (cis-DCE) on zerovalent iron. The mechanisms by which iron decomposes chlorinated… (more)

▼ This study investigated the adsorption and dissociation of perchloroethene (PCE), trichloroethene (TCE), and cis-dichloroethene (cis-DCE) on zerovalent iron. The mechanisms by which iron decomposes chlorinated solvents by catalytic cleavage of the carbon-chlorine bond, are as not yet well understood. To develop process models for the optimal design of in situ and ex situ zerovalent iron treatment systems for the removal of chlorinated solvents from drinking water supplies, it is important to understand these mechanisms, and in particular how the degree of chlorination of the contaminant affects its reactivity on the iron surface. Periodic density functional theory (DFT) and the generalized gradient approximation (GGA) were used to determine the most thermodynamically favorable site on Fe(110) for the adsorption of all three chloroethenes. Climbing image nudged elastic band (CI-NEB) method with the periodic DFT and the GGA was employed to calculate activation energies of the chloroethene compounds according to the principal dechlorination mechanism of reductive β-elimination. The dechlorination rate constants of the chloroethenes were estimated using an Arrhenius equation with theoretically calculated vibrational frequencies of the compounds. Of the adsorption sites examined, an atop site, where the chloroethene C=C bond straddles a surface iron atom, was the most energetically favorable site for the adsorption of all three chloroethenes. Electronic structure and property analyses demonstrate the strong hybridization of the π-bonding orbital between the chloroethene C=C bond and the iron surface suggesting that adsorbed chloroethenes are strongly activated on Fe(110) and are likely precursors for subsequent chloroethene dissociation on the Fe surface. Taking into account the effect of solvation indirectly, the ordering of the adsorption energies of chloroethenes from the aqueous phase onto Fe(110) is in agreement with experimental observation (PCE > TCE > cis-DCE). Chloroethenes with a higher number of chlorine atoms have lower activation energies than those with fewer number of chlorine atoms. The activation energies of PCE, TCE, and cis-DCE at their rate-limiting steps are 9.9, 16.6, and 23.8 kJ/mol, respectively. At room temperature (300 K), for example, the dechlorination rate of PCE is 14 times and 338 times faster than those of TCE and cis-DCE, respectively. Advisors/Committee Members: Lastoskie, Christian M. (committee member), Becker, Udo (committee member), Hayes, Kim F. (committee member), Violi, Angela (committee member), Wooldridge, Margaret S. (committee member).

Subjects/Keywords: Dechlorination Mechanism of Reductive Beta-elimination; Density Functional Theory; Chloroethenes: Perchloroethene (PCE), Trichloroethene (TCE), and Cis-dichloroethene (Cis-DCE); Zerovalent Iron; Climbing Image Nudged Elastic Band (CI-NEB) Method; Activation Energies for Dechlorination of Chloroethenes; Civil and Environmental Engineering; Engineering

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Lim, D. H. (2008). Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/61730

Chicago Manual of Style (16^th Edition):

Lim, Dong Hee. “Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron.” 2008. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/61730.

MLA Handbook (7^th Edition):

Lim, Dong Hee. “Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron.” 2008. Web. 27 Feb 2021.

Vancouver:

Lim DH. Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron. [Internet] [Doctoral dissertation]. University of Michigan; 2008. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/61730.

Council of Science Editors:

Lim DH. Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron. [Doctoral Dissertation]. University of Michigan; 2008. Available from: http://hdl.handle.net/2027.42/61730

University of Michigan

25. Inamdar, Munish Vishwas. Mobile traps, targets and probabilistic detection: Analysis and simulations of stochastic, biological sensing.

Degree: PhD, Mechanical engineering, 2006, University of Michigan

URL: http://hdl.handle.net/2027.42/126059

► The association of two particles upon collision is an apparently simple problem in kinetics, and many other physical phenomena. Treatments of binding events, from atomistic… (more)

▼ The association of two particles upon collision is an apparently simple problem in kinetics, and many other physical phenomena. Treatments of binding events, from atomistic to astronomical phenomena, use appropriate physics assumptions generally requiring the relative speeds, masses and binding properties of the interacting species. Simple diffusion is used to map many fluxes of species that bind and break free of one another in domains both homogeneous and complex. In this thesis, two challenge problems in biology, at rather different scales, are investigated for their value both in scientific terms, and in terms of evaluating statistical techniques, rather than a simple diffusion approach, to interrogate several critical phenomena. The first of these is the transport of zinc (Chapter 2); the second is the fertilization of eggs in a free-spawning invertebrate (Chapter 3). Though these problems pose different physical and biochemical conditions, a unifying set of statistical techniques can be used to investigate each (Chapter 4), following the classical Bayesian statistics, updated here to include more recent solutions in cluster statistics. To understand the particle level uptake of highly reactive, but tightly regulated zinc ions by protein molecules, a mobile trap mobile target algorithm was developed and implemented to obtain particle level interactions probabilities, p₁ and p₂ that were forward map to the kinetic constants of the reaction k_on and k_off. Using two-fold approach of experimentation and stochastic simulations, we also investigated the chemotactic role of the jelly coats around Arbacia punctulata eggs. Stochastic simulations were performed using diffusion coefficients obtained experimentally in with a microfluidic device designed for this purpose. The final element of this thesis was to formalize a Bayesian treatment of these two classes of problems: one in which both traps and targets were mobile, and one in which traps were static, but targets were mobile. We applied Bayesian statistics to zinc ion sensing to estimate the number of sensors required to measure low ion concentrations and demonstrated the effectiveness of percolating sensors. We also developed more general guidelines for the assumptions that must be made in modeling statistical binding events. Advisors/Committee Members: Sastry, Ann Marie (advisor), Lastoskie, Christian M. (advisor).

Subjects/Keywords: Analysis; Arbacia Punctulata; Biological Sensing; Mobile Traps; Probabilistic Detection; Simulations; Stochastic; Targets

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APA (6^th Edition):

Inamdar, M. V. (2006). Mobile traps, targets and probabilistic detection: Analysis and simulations of stochastic, biological sensing. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/126059

Chicago Manual of Style (16^th Edition):

Inamdar, Munish Vishwas. “Mobile traps, targets and probabilistic detection: Analysis and simulations of stochastic, biological sensing.” 2006. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/126059.

MLA Handbook (7^th Edition):

Inamdar, Munish Vishwas. “Mobile traps, targets and probabilistic detection: Analysis and simulations of stochastic, biological sensing.” 2006. Web. 27 Feb 2021.

Vancouver:

Inamdar MV. Mobile traps, targets and probabilistic detection: Analysis and simulations of stochastic, biological sensing. [Internet] [Doctoral dissertation]. University of Michigan; 2006. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/126059.

Council of Science Editors:

Inamdar MV. Mobile traps, targets and probabilistic detection: Analysis and simulations of stochastic, biological sensing. [Doctoral Dissertation]. University of Michigan; 2006. Available from: http://hdl.handle.net/2027.42/126059

University of Michigan

26. Lee, Sung-Woo. Microbial Mitigation of Greenhouse Gas Emissions from Landfill Cover Soils.

Degree: PhD, Environmental Engineering, 2008, University of Michigan

URL: http://hdl.handle.net/2027.42/61713

► Landfills are one of the major sources of methane (CH4), a potent greenhouse gas with a global warming potential (GWP) ~23 times higher than that… (more)

▼ Landfills are one of the major sources of methane (CH4), a potent greenhouse gas with a global warming potential (GWP) ~23 times higher than that of carbon dioxide (CO2). Although some effective strategies have been formulated to prevent methane emissions from large landfills, many landfills allow methane to be freely emitted to the atmosphere. In such situations, it is often proposed to stimulate methanotrophs, a group of bacteria that consume methane, in the cover soil to prevent fugitive methane emissions. Several factors, however, must be addressed to make such a biogenic removal mechanism effective. First, methanotrophic activity can be inhibited by nonmethane organic compounds (NMOCs) that are commonly found in landfill soil gas. Second, although methanotrophs can be easily stimulated with the addition of nitrogenous fertilizers, biogenic production of nitrous oxide with a GWP ~296 times higher than that of carbon dioxide, is also stimulated. To consider these issues, two general areas of research were performed. First, a dimensionless number was developed based on Michaelis-Menten kinetics that describes the effects of the presence of multiple NMOCs on methanotrophic growth and survival. This model was validated via experimental measurements of methanotrophic growth in the presence of varying amounts of NMOCs. Second, the effects of nutrient amendments on methane oxidation and nitrous oxide production were examined by constructing soil microcosms using landfill cover soils. Here, it was shown that the addition of ammonium in the presence of phenylacetylene stimulated methane oxidation but inhibited nitrous oxide production. Furthermore, to understand the methanotrophic community structure and activity in response to these amendments, DNA microarray and transcript analyses were performed. The results indicated the predominance of Type II methanotrophs but that Type I methanotrophs responded more significantly to these amendments. Also, substantial activity of pMMO-expressing methanotrophs was observed, suggesting that these methanotrophs were responsible for nitrous oxide production. Collectively, these data demonstrate that methanotrophic activity and community structure can be differentially affected by both landfill gas composition and amendments, thus providing insights as how best to manipulate methanotrophic processes to better mitigate greenhouse gas emissions. Advisors/Committee Members: Semrau, Jeremy D. (committee member), Bulkley, Jonathan W. (committee member), Lastoskie, Christian M. (committee member), Zak, Donald R. (committee member).

Subjects/Keywords: Methane; Landfills; Methanotroph; Nitrous Oxide; Civil and Environmental Engineering; Engineering

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Lee, S. (2008). Microbial Mitigation of Greenhouse Gas Emissions from Landfill Cover Soils. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/61713

Chicago Manual of Style (16^th Edition):

Lee, Sung-Woo. “Microbial Mitigation of Greenhouse Gas Emissions from Landfill Cover Soils.” 2008. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/61713.

MLA Handbook (7^th Edition):

Lee, Sung-Woo. “Microbial Mitigation of Greenhouse Gas Emissions from Landfill Cover Soils.” 2008. Web. 27 Feb 2021.

Vancouver:

Lee S. Microbial Mitigation of Greenhouse Gas Emissions from Landfill Cover Soils. [Internet] [Doctoral dissertation]. University of Michigan; 2008. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/61713.

Council of Science Editors:

Lee S. Microbial Mitigation of Greenhouse Gas Emissions from Landfill Cover Soils. [Doctoral Dissertation]. University of Michigan; 2008. Available from: http://hdl.handle.net/2027.42/61713

University of Michigan

27. Kim, Hyoncheol. Effects of Mechanical Stresses on Lithium Ion Batteries.

Degree: PhD, Mechanical Engineering, 2009, University of Michigan

URL: http://hdl.handle.net/2027.42/62316

► Structural batteries are multifunctional materials that are expected to perform multiple roles, i.e. power generation and mechanical support. Properly realized, the concept can dramatically improve… (more)

▼ Structural batteries are multifunctional materials that are expected to perform multiple roles, i.e. power generation and mechanical support. Properly realized, the concept can dramatically improve gravimetric properties by elimination of parasitic masses tolerated in conventional devices. However, the significant structural loads that such batteries would be expected to bear, given their multiple roles, would exceed those experienced by conventional batteries, and thus must be studied and understood in the context of device safety, lifetime and cost. Key sources of mechanical stresses were identified and quantified in this effort, including manufacturing-induced loads, thermal loads, kinetic loads and structural loads. It was found that stresses due to compression during electrode fabrication can be as large as 2000 MPa, thus having the potential to induce mechanical failure of constituent materials, while stresses induced by structural loads in an unmanned vehicle example studied, were less than 1 MPa. Thermal stresses were found in one embodiment, to exceed 100 MPa, largely due to mechanical confinement of batteries embedded for structural support. Supporting experiments were conceived in this work to study the effect of loads on electrochemical performance. A novel design of a structural battery was developed, to simultaneously conduct mechanical and electrochemical experiments. Diffusion coefficients were determined while various loadings were applied. Also, stresses exerted on the battery were observed while the battery was charged and discharged. Statistically meaningful correlation was not observed for diffusion coefficients with respect to stresses, but forces applied to carbon fiber significantly varied during charging/discharging of batteries, and the magnitude of variance of force was strongly correlated with the number of charges. Molecular dynamics simulations, finally, were performed to examine findings from experiments. Diffusion coefficients of lithium ions were measured while graphite lattices were stressed. Simulation results differed substantially from experimental findings, in that substantial alterations in diffusivities were predicted with application of load. Future work should focus on rationalizing the differences in these elements, by development of improved experiments, and improved accounting for disorder, in simulations. Advisors/Committee Members: Sastry, Ann Marie (committee member), Barber, James R. (committee member), Lastoskie, Christian M. (committee member), Lu, Wei (committee member).

Subjects/Keywords: Lithium Ion Battery; Structural Battery; Carbon Fiber; Mechanical Engineering; Engineering

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Kim, H. (2009). Effects of Mechanical Stresses on Lithium Ion Batteries. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/62316

Chicago Manual of Style (16^th Edition):

Kim, Hyoncheol. “Effects of Mechanical Stresses on Lithium Ion Batteries.” 2009. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/62316.

MLA Handbook (7^th Edition):

Kim, Hyoncheol. “Effects of Mechanical Stresses on Lithium Ion Batteries.” 2009. Web. 27 Feb 2021.

Vancouver:

Kim H. Effects of Mechanical Stresses on Lithium Ion Batteries. [Internet] [Doctoral dissertation]. University of Michigan; 2009. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/62316.

Council of Science Editors:

Kim H. Effects of Mechanical Stresses on Lithium Ion Batteries. [Doctoral Dissertation]. University of Michigan; 2009. Available from: http://hdl.handle.net/2027.42/62316

University of Michigan

28. Hwang, Gi Suk. Pore-Water and Proton Transport in Polymer Electrolyte Membrane Fuel Cell: Molecular Dynamics and Mono- and Bimodal Wetting Treatments of Mesopore Hydrated Nafion.

Degree: PhD, Mechanical Engineering, 2010, University of Michigan

URL: http://hdl.handle.net/2027.42/78840

► Water states and water/proton transport in nanopores of hydrated Nafion, a chosen electrolyte in polymer electrolyte membrane fuel cell, are explained using molecular dynamics (MD)… (more)

▼ Water states and water/proton transport in nanopores of hydrated Nafion, a chosen electrolyte in polymer electrolyte membrane fuel cell, are explained using molecular dynamics (MD) aided bimodal pore-size/water-wetting model. The bimodal model is developed based on the effective Debye screening length for pore water confined by heterogeneously ionized surface, and using small-angle X-ray scattering (SAXS) measurements and existing pore-size distribution. The smaller pores (1 nm) critically confine water and promote capillary condensation (hydrophilic-like), while hindering transport. The larger pores (4 nm) delay the condensation (hydrophobic-like), while allowing bulk-like transport. In a pore network, the small pores selectively wet, while the large pores provide dominant adsorption and transport channels, a novel attribute of the bimodal model. Also, in contrast to the existing Nafion backbone-hydration model, a hydration-dependent, temperature-dependent sulfonic acid surface density is proposed. The bimodal model succeeds in predicting the pore-water states and the transition in adsorption with capillary condensation in the large pores and negligible contribution from the small pores. These are in agreement with experiments. This transition also results in the proton conductivity jump by allowing dominant proton hopping through the larger pores in the network. The bimodal wetting describes the capillary water flow, where the small hydrophilic-like pores provide dominant flow channels, whereas water in the large pores remains immobile due to adsorption only. This water flow network results in lower liquid saturation distribution, in general agreement with the limited experimental results. At elevated temperatures, it is suggested that the sulfonic acid surface site density reduces due to pore surface stretching (relaxing backbone), resulting in hydrophobicity, most pronounced in the large pores. This delays the capillary condensation and decreases adsorption, and masks the transition in proton conductivity. The pore-water state/content for optimal cell operation is also discussed. Advisors/Committee Members: Kaviany, Massoud (committee member), Lastoskie, Christian M. (committee member), Matzger, Adam J. (committee member), Thompson Jr, Levi T. (committee member).

Subjects/Keywords: Pore Water; Molecular Dynamics; Adsorption; Proton Transport; Nafion; Water Diffusion; Mechanical Engineering; Engineering

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APA (6^th Edition):

Hwang, G. S. (2010). Pore-Water and Proton Transport in Polymer Electrolyte Membrane Fuel Cell: Molecular Dynamics and Mono- and Bimodal Wetting Treatments of Mesopore Hydrated Nafion. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/78840

Chicago Manual of Style (16^th Edition):

Hwang, Gi Suk. “Pore-Water and Proton Transport in Polymer Electrolyte Membrane Fuel Cell: Molecular Dynamics and Mono- and Bimodal Wetting Treatments of Mesopore Hydrated Nafion.” 2010. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/78840.

MLA Handbook (7^th Edition):

Hwang, Gi Suk. “Pore-Water and Proton Transport in Polymer Electrolyte Membrane Fuel Cell: Molecular Dynamics and Mono- and Bimodal Wetting Treatments of Mesopore Hydrated Nafion.” 2010. Web. 27 Feb 2021.

Vancouver:

Hwang GS. Pore-Water and Proton Transport in Polymer Electrolyte Membrane Fuel Cell: Molecular Dynamics and Mono- and Bimodal Wetting Treatments of Mesopore Hydrated Nafion. [Internet] [Doctoral dissertation]. University of Michigan; 2010. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/78840.

Council of Science Editors:

Hwang GS. Pore-Water and Proton Transport in Polymer Electrolyte Membrane Fuel Cell: Molecular Dynamics and Mono- and Bimodal Wetting Treatments of Mesopore Hydrated Nafion. [Doctoral Dissertation]. University of Michigan; 2010. Available from: http://hdl.handle.net/2027.42/78840

University of Michigan

29. McKay, Denise A. Stack Level Modeling and Validation of Low Temperature Fuel Cells and Systems for Active Water Management.

Degree: PhD, Environmental Engineering, 2008, University of Michigan

URL: http://hdl.handle.net/2027.42/58400

► Fuel cells are gaining increased attention as viable energy generators for a range of applications. To optimize performance, these systems require active coordination leveraging an… (more)

▼ Fuel cells are gaining increased attention as viable energy generators for a range of applications. To optimize performance, these systems require active coordination leveraging an understanding of the system dynamics. This thesis describes a reproducible process for modeling, calibrating, and experimentally validating system dynamics for control applications, applied to two membrane-based systems, namely a proton exchange membrane fuel cell (PEMFC) stack and a gas humidification system. A two-phase dynamic model that predicts the experimentally observed temporal behavior of a PEMFC stack and a methodology to experimentally identify tunable physical parameters, namely the membrane water vapor diffusion coefficient and the thickness of the liquid water film restricting the fuel cell active area, is presented. The temporal calculation of the species concentrations through the gas diffusion layers, the water vapor transport through the membrane, and the degree of water flooding in the gas channels, enables a prediction of temporal voltage degradation. The calibrated model is validated under anode flooding conditions for a 24 cell, 300 cm2 stack with a supply of pressure-regulated hydrogen. To regulate the humidity of the supplied reactants to actively manage water within the PEMFC, a membrane based gas humidification system is designed and constructed. This apparatus utilizes a gas bypass and a series of eaters to regulate gas temperature while maintaining the desired relative humidity of the gas supplied to the PEMFC. To design and calibrate the heater controllers, as well as the fraction of air diverted through the bypass, a low order, control-oriented model based on first principles is developed. As with the fuel cell model, the humidification system model is parameterized and validated using experimental data under a wide range of operating conditions. A relative humidity estimator is employed, for the air-vapor mixture leaving the humidifier system (supplied to the PEMFC), to eliminate the need for a bulky and expensive humidity sensor. With this validated model of the humidification system thermal dynamics, on/off and variable heat controllers are designed and tested for accurate and fast humidity control despite changes in the PEMFC air mass flow rate due to load disturbances. Advisors/Committee Members: Katopodes, Nikolaos D. (committee member), Stefanopoulou, Anna (committee member), Cotel, Aline J. (committee member), Lastoskie, Christian M. (committee member).

Subjects/Keywords: Fuel Cell; Modeling; Dynamics; Humidification; Membrane; Control; Civil and Environmental Engineering; Engineering

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

McKay, D. A. (2008). Stack Level Modeling and Validation of Low Temperature Fuel Cells and Systems for Active Water Management. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/58400

Chicago Manual of Style (16^th Edition):

McKay, Denise A. “Stack Level Modeling and Validation of Low Temperature Fuel Cells and Systems for Active Water Management.” 2008. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/58400.

MLA Handbook (7^th Edition):

McKay, Denise A. “Stack Level Modeling and Validation of Low Temperature Fuel Cells and Systems for Active Water Management.” 2008. Web. 27 Feb 2021.

Vancouver:

McKay DA. Stack Level Modeling and Validation of Low Temperature Fuel Cells and Systems for Active Water Management. [Internet] [Doctoral dissertation]. University of Michigan; 2008. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/58400.

Council of Science Editors:

McKay DA. Stack Level Modeling and Validation of Low Temperature Fuel Cells and Systems for Active Water Management. [Doctoral Dissertation]. University of Michigan; 2008. Available from: http://hdl.handle.net/2027.42/58400

University of Michigan

30. Trinh, Hoa Thi. Spatial Distribution of Dioxin Plumes in the Vicinity of an Incinerator using Air Dispersion Coupled Geostatistical Model.

Degree: PhD, Environmental Engineering, 2009, University of Michigan

URL: http://hdl.handle.net/2027.42/64767

► The research develops a regulatory air dispersion coupled geostatistical model to predict congener-specific depositions of polychlorinated dibenzo-p- dioxins (PCDDs) and polychlorinated dibenzo furans (PCDFs) emitted… (more)

Subjects/Keywords: Dioxin Contamination; Air Dispersion Coupled With Geostatistical Model; Civil and Environmental Engineering; Engineering

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APA (6^th Edition):

Trinh, H. T. (2009). Spatial Distribution of Dioxin Plumes in the Vicinity of an Incinerator using Air Dispersion Coupled Geostatistical Model. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/64767

Chicago Manual of Style (16^th Edition):

Trinh, Hoa Thi. “Spatial Distribution of Dioxin Plumes in the Vicinity of an Incinerator using Air Dispersion Coupled Geostatistical Model.” 2009. Doctoral Dissertation, University of Michigan. Accessed February 27, 2021. http://hdl.handle.net/2027.42/64767.

MLA Handbook (7^th Edition):

Trinh, Hoa Thi. “Spatial Distribution of Dioxin Plumes in the Vicinity of an Incinerator using Air Dispersion Coupled Geostatistical Model.” 2009. Web. 27 Feb 2021.

Vancouver:

Trinh HT. Spatial Distribution of Dioxin Plumes in the Vicinity of an Incinerator using Air Dispersion Coupled Geostatistical Model. [Internet] [Doctoral dissertation]. University of Michigan; 2009. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2027.42/64767.

Council of Science Editors:

Trinh HT. Spatial Distribution of Dioxin Plumes in the Vicinity of an Incinerator using Air Dispersion Coupled Geostatistical Model. [Doctoral Dissertation]. University of Michigan; 2009. Available from: http://hdl.handle.net/2027.42/64767

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