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Georgia Tech
1.
Link, Stephen.
Spectral properties and relaxation dynamics of surface plasmon electronic oscillations in gold and silver nanodots and nanorods.
Degree: PhD, Chemistry, 2000, Georgia Tech
URL: http://hdl.handle.net/1853/30706 
Subjects/Keywords: Nanoparticles; Nanostructure materials
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APA (6th Edition):
Link, S. (2000). Spectral properties and relaxation dynamics of surface plasmon electronic oscillations in gold and silver nanodots and nanorods. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/30706
Chicago Manual of Style (16th Edition):
Link, Stephen. “Spectral properties and relaxation dynamics of surface plasmon electronic oscillations in gold and silver nanodots and nanorods.” 2000. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/30706.
MLA Handbook (7th Edition):
Link, Stephen. “Spectral properties and relaxation dynamics of surface plasmon electronic oscillations in gold and silver nanodots and nanorods.” 2000. Web. 18 Jan 2021.
Vancouver:
Link S. Spectral properties and relaxation dynamics of surface plasmon electronic oscillations in gold and silver nanodots and nanorods. [Internet] [Doctoral dissertation]. Georgia Tech; 2000. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/30706.
Council of Science Editors:
Link S. Spectral properties and relaxation dynamics of surface plasmon electronic oscillations in gold and silver nanodots and nanorods. [Doctoral Dissertation]. Georgia Tech; 2000. Available from: http://hdl.handle.net/1853/30706
2.
Huskey, Dow T.
A temperature and pressure dependent kinetics study of the gas-phase reactions of bromine (2P3/2) and chlorine (2PJ) atoms with methylvinyl ketone.
Degree: MS, Chemistry and Biochemistry, 2008, Georgia Tech
URL: http://hdl.handle.net/1853/24734
► A laser flash photolysis resonance fluorescence (LFP-RF) technique has been employed to study the kinetics of the reactions of methylvinyl ketone (MVK) with atomic bromine…
(more)
▼ A laser flash photolysis resonance fluorescence (LFP-RF) technique has been employed to study the kinetics of the reactions of methylvinyl ketone (MVK) with atomic bromine (Br) and atomic chlorine (Cl) as a function of temperature (203 755 K) and pressure (12 600 Torr) in nitrogen bath gas. The results of this study are also compared to published kinetics studies for similar reactions. Over the temperature range 200 K < T < 250 K for the reaction of Br with MVK, measured rate coefficients were pressure dependent suggesting the formation of an adduct. The adduct undergoes dissociation on the time scale of the experiments (< 0.1 s) and establishes an equilibrium between Br, MVK, and MVK Br. At temperatures above 298 K no reaction of Br with MVK was observed. Similarly, over the temperature range 405 K < T < 510 K, the reaction of Cl with MVK shows similar kinetics to that of Br and MVK suggesting an equilibrium is established. Equilibrium constants for adduct dissociation and formation are determined for the forward and reverse rate coefficients in both reactions. Second and third-law analyses are carried out to obtain information about the thermochemistry of the equilibrium reactions for Br with MVK and Cl with MVK. Adduct bond strengths of Br and Cl reactions with MVK are reported and compared to reactions with other unsaturated species. Ab initio calculations for these reactions are also presented in this study. Excellent agreement is observed between theory and experiment. Additionally, a reaction of Cl with MVK was observed over the temperature ranges 600 K < T < 760 K and 210 K < T < 365 K. At the lower temperatures, measured rate coefficients are also pressure dependent, however, the adduct remained stable. At the highest temperatures, the measured rate coefficients were pressure independent, suggesting hydrogen abstraction as the dominant reaction pathway. Energetics obtained from ab initio calculations suggest that only abstraction of the methyl hydrogen is likely to occur at a measurable rate in the temperature range investigated.
Advisors/Committee Members: Dr. Paul Wine (Committee Chair), Dr. Jean-Luc Brédas (Committee Member), Dr. Rigoberto Hernandez (Committee Member).
Subjects/Keywords: Rate coefficient; Bond strength; Abstraction; Adduct; Gas phase; Kinetics; Br; Bromine; Cl; Chlorine; Ketone; Methylvinyl; Bromine; Chlorine; Ketones; Chemical kinetics; Reactivity (Chemistry)
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APA (6th Edition):
Huskey, D. T. (2008). A temperature and pressure dependent kinetics study of the gas-phase reactions of bromine (2P3/2) and chlorine (2PJ) atoms with methylvinyl ketone. (Masters Thesis). Georgia Tech. Retrieved from http://hdl.handle.net/1853/24734
Chicago Manual of Style (16th Edition):
Huskey, Dow T. “A temperature and pressure dependent kinetics study of the gas-phase reactions of bromine (2P3/2) and chlorine (2PJ) atoms with methylvinyl ketone.” 2008. Masters Thesis, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/24734.
MLA Handbook (7th Edition):
Huskey, Dow T. “A temperature and pressure dependent kinetics study of the gas-phase reactions of bromine (2P3/2) and chlorine (2PJ) atoms with methylvinyl ketone.” 2008. Web. 18 Jan 2021.
Vancouver:
Huskey DT. A temperature and pressure dependent kinetics study of the gas-phase reactions of bromine (2P3/2) and chlorine (2PJ) atoms with methylvinyl ketone. [Internet] [Masters thesis]. Georgia Tech; 2008. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/24734.
Council of Science Editors:
Huskey DT. A temperature and pressure dependent kinetics study of the gas-phase reactions of bromine (2P3/2) and chlorine (2PJ) atoms with methylvinyl ketone. [Masters Thesis]. Georgia Tech; 2008. Available from: http://hdl.handle.net/1853/24734
3.
Boz, Mustafa Burak.
Modeling and simulations of single stranded rna viruses.
Degree: PhD, Chemistry and Biochemistry, 2012, Georgia Tech
URL: http://hdl.handle.net/1853/44815
► The presented work is the application of recent methodologies on modeling and simulation of single stranded RNA viruses. We first present the methods of modeling…
(more)
▼ The presented work is the application of recent methodologies on modeling and
simulation of single stranded RNA viruses. We first present the methods of modeling
RNA molecules using the coarse-grained modeling package, YUP. Coarse-grained
models simplify complex structures such as viruses and let us study general behavior of
the complex biological systems that otherwise cannot be studied with all-atom details.
Second, we modeled the first all-atom T=3, icosahedral, single stranded RNA
virus, Pariacoto virus (PaV). The x-ray structure of PaV shows only 35% of the total
RNA genome and 88% of the capsid. We modeled both missing portions of RNA and
protein. The final model of the PaV demonstrated that the positively charged protein N-
terminus was located deep inside the RNA. We propose that the positively charged N-
terminal tails make contact with the RNA genome and neutralize the negative charges in
RNA and subsequently collapse the RNA/protein complex into an icosahedral virus.
Third, we simulated T=1 empty capsids using a coarse-grained model of three
capsid proteins as a wedge-shaped triangular capsid unit. We varied the edge angle and
the potentials of the capsid units to perform empty capsid assembly simulations. The final
model and the potential are further improved for the whole virus assembly simulations.
Finally, we performed stability and assembly simulations of the whole virus using
coarse-grained models. We tested various strengths of RNA-protein tail and capsid
protein-capsid protein attractions in our stability simulations and narrowed our search for
optimal potentials for assembly. The assembly simulations were carried out with two
different protocols: co-transcriptional and post-transcriptional. The co-transcriptional
assembly protocol mimics the assembly occurring during the replication of the new RNA.
Proteins bind the partly transcribed RNA in this protocol. The post-transcriptional
assembly protocol assumes that the RNA is completely transcribed in the absence of
proteins. Proteins later bind to the fully transcribed RNA. We found that both protocols
can assemble viruses, when the RNA structure is compact enough to yield a successful
virus particle. The post-transcriptional protocol depends more on the compactness of the
RNA structure compared to the co-transcriptional assembly protocol. Viruses can exploit
both assembly protocols based on the location of RNA replication and the compactness
of the final structure of the RNA.
Advisors/Committee Members: Stephen C. Harvey (Committee Chair), Adegboyega Oyelere (Committee Member), Loren Williams (Committee Member), Rigoberto Hernandez (Committee Member), Roger Wartell (Committee Member).
Subjects/Keywords: Virus assembly; Coarse-grained models; RNA virus; RNA viruses; RNA; Nucleic acids
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APA (6th Edition):
Boz, M. B. (2012). Modeling and simulations of single stranded rna viruses. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/44815
Chicago Manual of Style (16th Edition):
Boz, Mustafa Burak. “Modeling and simulations of single stranded rna viruses.” 2012. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/44815.
MLA Handbook (7th Edition):
Boz, Mustafa Burak. “Modeling and simulations of single stranded rna viruses.” 2012. Web. 18 Jan 2021.
Vancouver:
Boz MB. Modeling and simulations of single stranded rna viruses. [Internet] [Doctoral dissertation]. Georgia Tech; 2012. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/44815.
Council of Science Editors:
Boz MB. Modeling and simulations of single stranded rna viruses. [Doctoral Dissertation]. Georgia Tech; 2012. Available from: http://hdl.handle.net/1853/44815
4.
Gohres, John Linton, III.
Spectroscopic and computational investigations of molecular interactions in gas-expanded liquids.
Degree: PhD, Chemical Engineering, 2008, Georgia Tech
URL: http://hdl.handle.net/1853/24692
► Gas-expanded liquids (GXLs) are a unique class of tunable solvents with unlimited potential. A wide range of solvent properties and solvent interactions and complexes are…
(more)
▼ Gas-expanded liquids (GXLs) are a unique class of tunable solvents with unlimited potential. A wide range of solvent properties and solvent interactions and complexes are possible by adjusting the amount of the gas component (in situ) or changing the organic liquid. Aside from solvent tunability, there are environmental and processing benefits to using GXLs. Organic solvent use is decreased, the gas component can be vented off facile separations, and the gas can act as an antisolvent for selective solute precipitation. As a result there are numerous reaction and extraction schemes and materials processing applications that could benefit from GXL use. Unfortunately, important molecular-level details that can drive a chemical process are largely unknown and limit GXL use in industrial and specialty applications. The work presented in this uses a synergistic study of experiments and computer simulations to explore solvation processes and molecular interactions in GXLs and the effects on macroscopic observables like spectroscopy, transport, and reactions.
Steady-state solvation of a laser dye is studied with spectroscopy (UV/vis and fluorescence) and molecular dynamics simulations (MD). Both experiment and theory show that organic enrichment occurs in the vicinity of the solute called the cybotactic region. Subsequently, the solvent dynamics arising by electronically perturbing the solute are studied with MD simulation. Unexpected dynamics are observed and are dependent on the organic component and gas composition. The diffusion of heterocyclic compounds is studied with MD simulations and compared to the Taylor-Aris diffusion study of former group members. The experiments and simulations do not agree, but solvent structures obtained by simulation are shown to provide valuable insight into solvent-dependent absorption spectroscopy, or solvatochromism. Finally, dissociation constants of alkylcarbonic acids that form in situ in CO2/alcohol mixtures are presented from spectroscopic measurements. Spectroscopic techniques to measure dissociation constants are well known; however, the high-pressure and multiple equilibria associated with alkylcarbonic acids hinder straight-forward measurement and analysis.
Advisors/Committee Members: Charles A. Eckert (Committee Chair), Charles L. Liotta (Committee Co-Chair), J. Carson Meredith (Committee Member), Rigoberto Hernandez (Committee Member), William J. Koros (Committee Member).
Subjects/Keywords: Simulation; Solvent; High pressure; CO2; Gas-expanded liquids; Spectroscopy; Molecular dynamics; Expanders, Gas; Solvents; Chemical kinetics; Molecular dynamics; Computer simulation
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APA (6th Edition):
Gohres, John Linton, I. (2008). Spectroscopic and computational investigations of molecular interactions in gas-expanded liquids. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/24692
Chicago Manual of Style (16th Edition):
Gohres, John Linton, III. “Spectroscopic and computational investigations of molecular interactions in gas-expanded liquids.” 2008. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/24692.
MLA Handbook (7th Edition):
Gohres, John Linton, III. “Spectroscopic and computational investigations of molecular interactions in gas-expanded liquids.” 2008. Web. 18 Jan 2021.
Vancouver:
Gohres, John Linton I. Spectroscopic and computational investigations of molecular interactions in gas-expanded liquids. [Internet] [Doctoral dissertation]. Georgia Tech; 2008. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/24692.
Council of Science Editors:
Gohres, John Linton I. Spectroscopic and computational investigations of molecular interactions in gas-expanded liquids. [Doctoral Dissertation]. Georgia Tech; 2008. Available from: http://hdl.handle.net/1853/24692
5.
Charney, Reagan R.
Coupling reactions and separations for improved synthetic processes.
Degree: PhD, Chemistry and Biochemistry, 2008, Georgia Tech
URL: http://hdl.handle.net/1853/26675
► This thesis showcases a work that focused on developing processes with improved economic and environmental signatures. It illustrates the strengths of chemists and chemical engineers…
(more)
▼ This thesis showcases a work that focused on developing processes with improved economic and environmental signatures. It illustrates the strengths of chemists and chemical engineers working together towards sustainable solutions. The joint collaboration between Drs. Liotta and Eckert allows the combination of disciplines to overcome economic and environment obstacles. This thesis depicts the application of chemical engineering and chemistry for industrial processes towards reducing cost and environmental impact.
In chapter 2, a synthetic sequence yielding a pharmaceutical precursor was optimized for continuous processing. The precursor was for the pharmaceutical drug Ro 31-8959, which acts as a human immunodeficiency virus (HIV) protease inhibitor. A continuous flow reactor was designed, built and utilized successfully for the two-step reaction of the diazoketone pharmaceutical precursor, (1-benzyl-3-chloro-2-hydroxy-propyl)-carbamic acid tert-butyl ester. The best configuration for the continuous flow reactor involved a single and double coiled stainless steel reactor packed with glass beads. The yield obtained for the diazoketone was quantitative.
In chapter 3, the cleavable surfactant (cleavable surfactants decompose in non-surface active ingredients upon stimulus), n-octyl thiirane oxide was synthesized, characterized and its surface activity and loss of surface activity upon heating was demonstrated. The n-octyl thiirane oxide surfactant activity was measured using a dye, Suddan III, and compared to a commercially available surfactant sodium dodecyl sulfate.
In chapter 4, 5-amino-1H-tetrazole was synthesized using two novel synthetic routes starting from benign chemicals. Both routes involved Sharpless click chemistry in the first step to form the tetrazole ring. Both routes also used hydrogen transfer as the last step for the formation of the 5-amino-1H-tetrazole. These syntheses eliminated the use of highly toxic and/or explosive chemicals such as cyanamide, hydrazoic acid, and hydrazine.
Finally in chapter 5, phase transfer catalysis was used as a means to improve reaction rates and yields between a siloxylated reagent (in the liquid phase) and insoluble ionic reagents (in the solid phase). The activity of commercial phase transfer catalysts like tetra-n-butylammonium bromide was compared to the activity of two novel custom-made siloxylated phase transfer catalysts. Surprisingly, the tetra-n-butylammonium resulted in superior rate constants to the custom made siloxylated phase transfer catalysts.
Advisors/Committee Members: Dr. Charles Liotta (Committee Chair), Dr. Charles Eckert (Committee Co-Chair), Dr. David Collard (Committee Member), Dr. Facundo Fernandez (Committee Member), Dr. Rigoberto Hernandez (Committee Member).
Subjects/Keywords: 5-aminotetrazole; Cleavable surfactants; Siloxylated aminoacids; Continuous flow reactor; PTC; Metabolomics; Reactivity (Chemistry); Sustainable engineering; Technology transfer
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APA (6th Edition):
Charney, R. R. (2008). Coupling reactions and separations for improved synthetic processes. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/26675
Chicago Manual of Style (16th Edition):
Charney, Reagan R. “Coupling reactions and separations for improved synthetic processes.” 2008. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/26675.
MLA Handbook (7th Edition):
Charney, Reagan R. “Coupling reactions and separations for improved synthetic processes.” 2008. Web. 18 Jan 2021.
Vancouver:
Charney RR. Coupling reactions and separations for improved synthetic processes. [Internet] [Doctoral dissertation]. Georgia Tech; 2008. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/26675.
Council of Science Editors:
Charney RR. Coupling reactions and separations for improved synthetic processes. [Doctoral Dissertation]. Georgia Tech; 2008. Available from: http://hdl.handle.net/1853/26675
6.
Ozer, Gungor.
Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives.
Degree: PhD, Chemistry and Biochemistry, 2011, Georgia Tech
URL: http://hdl.handle.net/1853/39577
► In this thesis, we have advanced a set of distinct bioinformatic and computational tools to address the structure and function of proteins. Using data mining…
(more)
▼ In this thesis, we have advanced a set of distinct bioinformatic and computational tools to address the structure and function of proteins. Using data mining of the protein data bank (PDB), we have collected statistics connecting the propensity between the protein sequence and the secondary structure. This new tool has enabled us to evaluate new structures as well as a family of structures. A comparison of the wild type staphylococcal nuclease to various mutants using the proposed tool has indicated long-range conformational deviations spatially distant from the mutation point. The energetics of protein unfolding has been studied in terms of the forces observed in molecular dynamics simulations. An adaptive integration of the steered molecular dynamics is proposed to reduce ground state dominance by the rare low energy trajectories on the estimated free energy profile. The proposed adaptive algorithm is utilized to reproduce the potential of mean force of the stretching of decaalanine in vacuum at lower computational cost. It is then used to construct the potential of mean force of this transition in solvent for the first time as to observe the hydration effect on the helix-coil transformation. Adaptive steered molecular dynamics is also implemented to obtain the free energy change during the unfolding of neuropeptide Y and to confirm that the monomeric form of neuropeptide Y adopts halical-hairpin like pancreatic-polypeptide fold.
Advisors/Committee Members: Rigoberto Hernandez (Committee Chair), C. David Sherrill (Committee Member), Jean-Luc Brédas (Committee Member), Joseph Perry (Committee Member), Stephen Harvey (Committee Member).
Subjects/Keywords: Adaptive steered molecular dynamics; Neuropeptide; Proteins Analysis; Proteins Structure; Algorithms; Proteins Denaturation; Molecular dynamics
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APA (6th Edition):
Ozer, G. (2011). Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/39577
Chicago Manual of Style (16th Edition):
Ozer, Gungor. “Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives.” 2011. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/39577.
MLA Handbook (7th Edition):
Ozer, Gungor. “Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives.” 2011. Web. 18 Jan 2021.
Vancouver:
Ozer G. Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives. [Internet] [Doctoral dissertation]. Georgia Tech; 2011. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/39577.
Council of Science Editors:
Ozer G. Understanding protein structure and dynamics: from comparative modeling point of view to dynamical perspectives. [Doctoral Dissertation]. Georgia Tech; 2011. Available from: http://hdl.handle.net/1853/39577
Georgia Tech
7.
Oh, Doogie.
Low-energy electron diffraction effects at complex interfaces.
Degree: PhD, Chemistry and Biochemistry, 2009, Georgia Tech
URL: http://hdl.handle.net/1853/28236
► Low-energy electron scattering was used as a tool to study electron-stimulated processes at complex interfaces. The electron diffraction in each complex interface is theoretically treated…
(more)
▼ Low-energy electron scattering was used as a tool to study electron-stimulated processes at complex interfaces. The electron diffraction in each complex interface is theoretically treated by a multiple scattering formalism for quantitative analysis. Mathematical descriptions of electron-stimulated processes and a multiple scattering expansion extended from the single-scattering case are presented. This analysis method was applied in three research topics: These are 1) electron-stimulated desorption of Cl+ from Si surfaces, 2) characterization of epitaxial graphene on Si-terminated SiC(0001), and 3) low-energy electron induced DNA damage. Zone-specific desorption of Cl+ from Si(111)- 7X7:Cl surfaces was demonstrated. Graphene epitaxially grown on SiC(0001) surfaces was analyzed using Auger electron diffraction and Raman scattering spectroscopy. Finally, the roles of interfacial water and dissociative electron attachment resonances in low-energy electron-induced DNA damage were revealed. Electron scattering calculations using the "path approach" were applied in all of the above mentioned studies. The combination of theory and experiment has lead to insight regarding electron scattering with complex targets.
Advisors/Committee Members: Thomas Orlando (Committee Chair), Joseph Perry (Committee Member), Nicholas Hud (Committee Member), Phillip First (Committee Member), Rigoberto Hernandez (Committee Member).
Subjects/Keywords: ESD; AED; DEA; DESD; Green function; Low energy electron diffraction
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APA (6th Edition):
Oh, D. (2009). Low-energy electron diffraction effects at complex interfaces. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/28236
Chicago Manual of Style (16th Edition):
Oh, Doogie. “Low-energy electron diffraction effects at complex interfaces.” 2009. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/28236.
MLA Handbook (7th Edition):
Oh, Doogie. “Low-energy electron diffraction effects at complex interfaces.” 2009. Web. 18 Jan 2021.
Vancouver:
Oh D. Low-energy electron diffraction effects at complex interfaces. [Internet] [Doctoral dissertation]. Georgia Tech; 2009. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/28236.
Council of Science Editors:
Oh D. Low-energy electron diffraction effects at complex interfaces. [Doctoral Dissertation]. Georgia Tech; 2009. Available from: http://hdl.handle.net/1853/28236
Georgia Tech
8.
Sinnokrot, Mutasem Omar.
Theoretical Investigations of pi-pi Interactions and Their Role in Molecular Recognition.
Degree: PhD, Chemistry and Biochemistry, 2004, Georgia Tech
URL: http://hdl.handle.net/1853/5019
► Noncovalent interactions are of pivotal importance in many areas of chemistry, biology, and materials science, and the intermolecular interactions involving aromatic rings in particular, are…
(more)
▼ Noncovalent interactions are of pivotal importance in many areas of chemistry, biology, and materials science, and the intermolecular interactions involving aromatic rings in particular, are fundamental to molecular organization and recognition processes. The work detailed in this thesis involves the application of state-of-the-art ab initio electronic structure theory methods to elucidate the nature of pi-pi interactions. The binding energies, and geometrical and orientational preferences of the simplest prototype of aromatic pi-pi interactions, the benzene dimer, are explored. We obtain the first converged values of the binding energies using highly accurate methods and large basis sets. Results from this study predict the T-shaped and parallel-displaced configurations of benzene dimer to be nearly isoenergetic.
The role of substituents in tuning pi-pi interaction is investigated. By studying dimers of benzene with various monosubstituted benzenes (in the sandwich and two T-shaped configurations), we surprisingly find that all of the substituted sandwich dimers considered bind more strongly than benzene dimer. We also find that these interactions can be tuned by a modest degree of substitution. Energy decomposition analysis using symmetry-adapted perturbation theory (SAPT) reveals that models based solely on electrostatic effects will have difficulty in reliably predicting substituent effects in pi-pi interactions.
Advisors/Committee Members: C. David Sherrill (Committee Chair), James A. Mulholland (Committee Member), Mostafa El-Sayed (Committee Member), Rigoberto Hernandez (Committee Member), Robert L. Whetten (Committee Member).
Subjects/Keywords: Perturbation theory; Benzene dimer; Pi-stacking; Non-covalent interactions; Ab initio methods; Quantum chemistry; Pi electron theory; Electronic structure; Perturbation (Quantum dynamics)
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APA (6th Edition):
Sinnokrot, M. O. (2004). Theoretical Investigations of pi-pi Interactions and Their Role in Molecular Recognition. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/5019
Chicago Manual of Style (16th Edition):
Sinnokrot, Mutasem Omar. “Theoretical Investigations of pi-pi Interactions and Their Role in Molecular Recognition.” 2004. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/5019.
MLA Handbook (7th Edition):
Sinnokrot, Mutasem Omar. “Theoretical Investigations of pi-pi Interactions and Their Role in Molecular Recognition.” 2004. Web. 18 Jan 2021.
Vancouver:
Sinnokrot MO. Theoretical Investigations of pi-pi Interactions and Their Role in Molecular Recognition. [Internet] [Doctoral dissertation]. Georgia Tech; 2004. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/5019.
Council of Science Editors:
Sinnokrot MO. Theoretical Investigations of pi-pi Interactions and Their Role in Molecular Recognition. [Doctoral Dissertation]. Georgia Tech; 2004. Available from: http://hdl.handle.net/1853/5019
Georgia Tech
9.
Lazzaroni, Michael John.
Optimizing solvent selection for separation and reaction.
Degree: PhD, Chemical Engineering, 2004, Georgia Tech
URL: http://hdl.handle.net/1853/5080
► Solvent selection is an important factor in chemical process efficiency, profitability, and environmental impact. Prediction of solvent phase behavior will allow for the identification of…
(more)
▼ Solvent selection is an important factor in chemical process efficiency, profitability, and environmental impact. Prediction of solvent phase behavior will allow for the identification of novel solvent systems that could offer some economic or environmental advantage. A modified cohesive energy density model is used to predict the solid-liquid-equilibria for multifunctional solids in pure and mixed solvents for rapid identification of process solvents for design of crystallization processes. Some solubility data at several temperatures are also measured to further test the general applicability of the model. Gas-expanded liquids have potential environmentally advantageous applications as pressure tunable solvents for homogeneous and heterogeneous catalytic reactions and as novel solvent media for anti-solvent crystallizations. The phase behavior of some carbon dioxide/organic binary systems is measured to provide basic process design information. Solvent selection is also an important factor in the anti-solvent precipitation of solid compounds. The influence of organic solvent on the solid-liquid equilibria for two solid pharmaceutical compounds in several carbon dioxide expanded solvents is explored. A novel solvent system is also developed that allows for homogeneous catalytic reaction and subsequent catalyst sequestration by using carbon dioxide as a miscibility switch. The fundamental biphasic solution behavior of some polar organics with water and carbon dioxide are investigated.
Advisors/Committee Members: Charles A. Eckert (Committee Chair), Charles L. Liotta (Committee Co-Chair), Amyn S. Teja (Committee Member), J. Carson Meredith (Committee Member), Rigoberto Hernandez (Committee Member).
Subjects/Keywords: Gas-expanded liquids; High pressure phase equilibria; Solid solubility
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APA (6th Edition):
Lazzaroni, M. J. (2004). Optimizing solvent selection for separation and reaction. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/5080
Chicago Manual of Style (16th Edition):
Lazzaroni, Michael John. “Optimizing solvent selection for separation and reaction.” 2004. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/5080.
MLA Handbook (7th Edition):
Lazzaroni, Michael John. “Optimizing solvent selection for separation and reaction.” 2004. Web. 18 Jan 2021.
Vancouver:
Lazzaroni MJ. Optimizing solvent selection for separation and reaction. [Internet] [Doctoral dissertation]. Georgia Tech; 2004. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/5080.
Council of Science Editors:
Lazzaroni MJ. Optimizing solvent selection for separation and reaction. [Doctoral Dissertation]. Georgia Tech; 2004. Available from: http://hdl.handle.net/1853/5080
Georgia Tech
10.
Jiang, Hongjin.
Synthesis of tin, silver and their alloy nanoparticles for lead-free interconnect applications.
Degree: PhD, Chemistry and Biochemistry, 2008, Georgia Tech
URL: http://hdl.handle.net/1853/22636
► This thesis is devoted to the research and development of low processing temperature lead-free interconnect materials for microelectronic packaging applications with an emphasis on fundamental…
(more)
▼ This thesis is devoted to the research and development of low processing temperature lead-free interconnect materials for microelectronic packaging applications with an emphasis on fundamental studies of nanoparticles synthesis, dispersion and oxidation prevention, and nanocomposites fabrication.
Oxide-free tin (Sn), tin/silver (96.5Sn3.5Ag) and tin/silver/copper (96.5Sn3.0Ag0.5Cu) alloy nanoparticles with different sizes were synthesized by a low temperature chemical reduction method. Both size dependent melting point and latent heat of fusion of the synthesized nanoparticles were obtained. The nano lead-free solder pastes/composites created by dispersing the SnAg or SnAgCu alloy nanoparticles into an acidic type flux spread and wet on the cleaned copper surface at 220 to 230 ¡æ. This study demonstrated the feasibility of nano sized SnAg or SnAgCu alloy particle pastes for low processing temperature lead-free interconnect applications in microelectronic packaging.
Surface functionalized silver nanoparticles and silver fakes were used as fillers for electrically conductive adhesives (ECAs) applications. During the curing of epoxy resin (150 ¡æ), the surfactants were debonded from the particles and at the same time the oxide layers on the particle surfaces were removed which facilitated the sintering of Ag nanoparticles. The contact interfaces between fillers were significantly reduced and an ultra highly conductive ECA with a resistivity of 5 ¡Á 10-6 ohm.cm was obtained.
To enhance the adhesion of carbon nanotube (CNT) films to substrates, an ultra highly conductive ECA were used as a media to transfer the CNT films to copper substrates. The polymer wetted along the CNTs during curing process by the capillary force. An ohmic contact was formed between the copper substrates and the transferred CNTs. This process could overcome the serious obstacles of integration of CNTs into integrated circuits and microelectronic device packages by offering low processing temperatures and improved adhesion of CNTs to substrates. The transferred CNTs can be used to simultaneously form electrical and mechanical connections between chips and substrates.
Advisors/Committee Members: Dr. C. P. Wong (Committee Chair), Dr. Boris Mizaikoff (Committee Member), Dr. Rigoberto Hernandez (Committee Member), Dr. Z. John Zhang (Committee Member), Dr. Z.L. Wang (Committee Member).
Subjects/Keywords: Nanoparticles; Carbon nanotubes; Lead-free interconnections; Microelectronic packaging; Electrically conductive adhesives; Interconnects (Integrated circuit technology); Tin alloys; Silver alloys; Lead-free electronics manufacturing processes; Microelectronic packaging
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APA (6th Edition):
Jiang, H. (2008). Synthesis of tin, silver and their alloy nanoparticles for lead-free interconnect applications. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/22636
Chicago Manual of Style (16th Edition):
Jiang, Hongjin. “Synthesis of tin, silver and their alloy nanoparticles for lead-free interconnect applications.” 2008. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/22636.
MLA Handbook (7th Edition):
Jiang, Hongjin. “Synthesis of tin, silver and their alloy nanoparticles for lead-free interconnect applications.” 2008. Web. 18 Jan 2021.
Vancouver:
Jiang H. Synthesis of tin, silver and their alloy nanoparticles for lead-free interconnect applications. [Internet] [Doctoral dissertation]. Georgia Tech; 2008. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/22636.
Council of Science Editors:
Jiang H. Synthesis of tin, silver and their alloy nanoparticles for lead-free interconnect applications. [Doctoral Dissertation]. Georgia Tech; 2008. Available from: http://hdl.handle.net/1853/22636
Georgia Tech
11.
Balaraman, Gouthaman S.
Theoretical study of atomic processes and dynamics in ultracold plasmas.
Degree: PhD, Physics, 2008, Georgia Tech
URL: http://hdl.handle.net/1853/26522
► In the last decade, ultracold plasmas have been created in the laboratory by photo-ionizing laser-cooled atoms. To understand the overall dynamics of ultracold plasmas, one…
(more)
▼ In the last decade, ultracold plasmas have been created in the laboratory by photo-ionizing laser-cooled atoms. To understand the overall dynamics of ultracold plasmas, one needs to understand Rydberg collisional processes at ultracold temperatures. The two kinds of problems addressed in this thesis are: study of Rydberg atomic processes at ultracold temperatures, and a study of the overall dynamics of
the ultracold plasmas.
Theoretical methods based on quantal-classical correspondence is used to understand Rydberg atomic processes such as radiative cascade, and radiative recombination. A simulation method suitable for ultracold collisions is developed and tested.
This method is then applied to study collisional-Stark mixing in Rydberg atoms.
To study the dynamics of the ultracold plasmas, a King model for the electrons in plasmas is proposed. The King model is a stationary, finite sized electron distribution for the electrons in a cloud of fixed ions with a Gaussian distribution. A Monte-Carlo method is developed to simulate the overall dynamics of the King distribution.
Advisors/Committee Members: M. R. Flannery (Committee Chair), John Wood (Committee Member), Michael Schatz (Committee Member), Rigoberto Hernandez (Committee Member), Turgay Uzer (Committee Member).
Subjects/Keywords: Rydberg atoms; Ultracold plasmas; Simulation; Collision; Molecular dynamics; Monte Carlo method; Rydberg states; Plasma (Ionized gases); Low temperature plasmas
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APA (6th Edition):
Balaraman, G. S. (2008). Theoretical study of atomic processes and dynamics in ultracold plasmas. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/26522
Chicago Manual of Style (16th Edition):
Balaraman, Gouthaman S. “Theoretical study of atomic processes and dynamics in ultracold plasmas.” 2008. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/26522.
MLA Handbook (7th Edition):
Balaraman, Gouthaman S. “Theoretical study of atomic processes and dynamics in ultracold plasmas.” 2008. Web. 18 Jan 2021.
Vancouver:
Balaraman GS. Theoretical study of atomic processes and dynamics in ultracold plasmas. [Internet] [Doctoral dissertation]. Georgia Tech; 2008. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/26522.
Council of Science Editors:
Balaraman GS. Theoretical study of atomic processes and dynamics in ultracold plasmas. [Doctoral Dissertation]. Georgia Tech; 2008. Available from: http://hdl.handle.net/1853/26522
Georgia Tech
12.
Nam, Sunghyun.
Dynamics of Cyclic and Linear Poly(oxyethylene) and Threading Conformation in Their Blends.
Degree: PhD, Textile and Fiber Engineering, 2006, Georgia Tech
URL: http://hdl.handle.net/1853/14135
► Chemically identical but topologically different cyclic and linear polymers not only result in marked differences in dynamics, but also lead to unique transport properties of…
(more)
▼ Chemically identical but topologically different cyclic and linear polymers not only result in marked differences in dynamics, but also lead to unique transport properties of their blends, where cyclic polymers have chances to be threaded onto the linear polymers. This dissertation addresses the effect of ring architecture on dynamics using different time/length scale techniques: self-diffusion coefficients, NMR spin-spin relaxation time (T2) and bulk viscosity.
In deuterated water, synthesized cyclic poly(oxyethylene) (CPOE) (400-1500 g/mol) diffused faster than corresponding linear POE (LPOE) and linear POE dimethyl ether (LPOEDE). However, the self-diffusion coefficients in melts were arranged in the following manner: LPOEDE > CPOE > LPOE, in excellent agreement with T2 and viscosity data, showing topological and chain end effects. Compared to LPOEDE, both CPOE and LPOE had higher activation energies for viscosity with less dependence on the molecular weight.
In the blends of CPOE and LPOE for 900 and 1500 g/mol, the diffusion coefficient and viscosity in melts were higher and lower than the values predicted by a binary mixing rule, respectively. These deviations were attributed to the threading conformation, and the weight fraction of the threaded chains for 1500 g/mol was estimated by a three-term mixing rule. This threading conformation also appeared to influence such important bulk properties as the glass transition and spherulitic growth rate of the blends.
Advisors/Committee Members: Dr. Haskell W. Beckham (Committee Chair), Dr. David G. Bucknall (Committee Member), Dr. Johannes Leisen (Committee Member), Dr. Rigoberto Hernandez (Committee Member), Dr. Victor Breedveld (Committee Member).
Subjects/Keywords: Spherulitic growth rate of cyclic polymer; Blends of cyclic and linear polymers; Topological effect on the dynamics; Self-diffusion coefficient; Diffusion of threaded chains; Polymers Testing; Polymers Viscosity
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APA (6th Edition):
Nam, S. (2006). Dynamics of Cyclic and Linear Poly(oxyethylene) and Threading Conformation in Their Blends. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/14135
Chicago Manual of Style (16th Edition):
Nam, Sunghyun. “Dynamics of Cyclic and Linear Poly(oxyethylene) and Threading Conformation in Their Blends.” 2006. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/14135.
MLA Handbook (7th Edition):
Nam, Sunghyun. “Dynamics of Cyclic and Linear Poly(oxyethylene) and Threading Conformation in Their Blends.” 2006. Web. 18 Jan 2021.
Vancouver:
Nam S. Dynamics of Cyclic and Linear Poly(oxyethylene) and Threading Conformation in Their Blends. [Internet] [Doctoral dissertation]. Georgia Tech; 2006. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/14135.
Council of Science Editors:
Nam S. Dynamics of Cyclic and Linear Poly(oxyethylene) and Threading Conformation in Their Blends. [Doctoral Dissertation]. Georgia Tech; 2006. Available from: http://hdl.handle.net/1853/14135
Georgia Tech
13.
Agnew, Amalia.
Quantum-Chemical Investigations of Second- and Third-Order Nonlinear Optical Chromophores for Electro-Optic and All-Optical Switching Applications.
Degree: PhD, Chemistry and Biochemistry, 2006, Georgia Tech
URL: http://hdl.handle.net/1853/11575
► The past decades have witnessed the development of new materials with large nonlinear optical properties, which have made them attractive candidats for a broad spectrum…
(more)
▼ The past decades have witnessed the development of new materials with large nonlinear optical properties, which have made them attractive candidats for a broad spectrum of breakthrough applications in the electro-optic and photonic fields (e.g., telecommunication and computing). A deeper understanding of the relationship between, on the one hand, the chemical structure and, on the other hand, the electronic and (linear and nonlinear) optical properties has proven useful for the rational design of new efficient materials. Reaching such an understanding has attracted major interest in the scientific community worldwide in both academia and industry. Therefore, the development of new efficient NLO chromophores and materials along with commercial devices of high quality is helped via the establishment of multidisciplinary research teams combining: (i) the theoretical modeling using quantum-chemical computational calculations; (ii) the organic synthesis; (iii) the optical characterization; and (iv) the device fabrication. In this dissertation, quantum-chemistry is used to evaluate the second- and third-order NLO properties of series of new chromophores and take advantage of a feedback loop with the experimental team to understand the structure-property relationships.
Advisors/Committee Members: jean-luc bredas (Committee Chair), bernard kippelen (Committee Member), joseph perry (Committee Member), rigoberto hernandez (Committee Member), seth marder (Committee Member).
Subjects/Keywords: Nonlinear optics; Quantum-chemical investigations; Electro-optic; All-optical switching; Nonlinear optics; Quantum chemistry
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APA (6th Edition):
Agnew, A. (2006). Quantum-Chemical Investigations of Second- and Third-Order Nonlinear Optical Chromophores for Electro-Optic and All-Optical Switching Applications. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/11575
Chicago Manual of Style (16th Edition):
Agnew, Amalia. “Quantum-Chemical Investigations of Second- and Third-Order Nonlinear Optical Chromophores for Electro-Optic and All-Optical Switching Applications.” 2006. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/11575.
MLA Handbook (7th Edition):
Agnew, Amalia. “Quantum-Chemical Investigations of Second- and Third-Order Nonlinear Optical Chromophores for Electro-Optic and All-Optical Switching Applications.” 2006. Web. 18 Jan 2021.
Vancouver:
Agnew A. Quantum-Chemical Investigations of Second- and Third-Order Nonlinear Optical Chromophores for Electro-Optic and All-Optical Switching Applications. [Internet] [Doctoral dissertation]. Georgia Tech; 2006. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/11575.
Council of Science Editors:
Agnew A. Quantum-Chemical Investigations of Second- and Third-Order Nonlinear Optical Chromophores for Electro-Optic and All-Optical Switching Applications. [Doctoral Dissertation]. Georgia Tech; 2006. Available from: http://hdl.handle.net/1853/11575
Georgia Tech
14.
Vilfan, Igor D.
DNA Condensate Morphology - Examples from the Test Tube and Nature.
Degree: PhD, Chemistry and Biochemistry, 2005, Georgia Tech
URL: http://hdl.handle.net/1853/7172
► DNA condensates have attracted the attention of biophysicists, biochemists and polymer physicists for more than thirty years. In the biological community, the quest to understand…
(more)
▼ DNA condensates have attracted the attention of biophysicists, biochemists and polymer physicists for more than thirty years. In the biological community, the quest to understand DNA toroid formation has been motivated by its relevance to gene packing in certain viruses and by the potential use of DNA toroids in artificial gene delivery (e.g. gene therapy). In the physical sciences, DNA toroids are appreciated as a superb model system for studying particle formation by the collapse of a semiflexible, polyelectrolyte polymer. The thesis includes an analysis of the kinetic and thermodynamic factors governing DNA condensate morphology in solution, and discusses implications for future applications of DNA condensation in vitro as a model system for testing theories of polyelectrolyte collapse. In addition, DNA condensation by folded bovine protamine, a naturally occurring multivalent oligopeptide responsible for packing genomic DNA in bovine sperm cells, has been studied as well. The analysis of morphology, size, DNA strand packing density, and the stability of structural integrity of DNA condensates obtained with folded bovine protamines suggests that we have reconstituted native sperm cell chromatin. The results of this study were used to model the local structure of bovine sperm cell chromatin.
Advisors/Committee Members: Nicholas V. Hud (Committee Chair), Donald F. Doyle (Committee Member), Loren D. Willliams (Committee Member), Rigoberto Hernandez (Committee Member), Roger M. Wartell (Committee Member).
Subjects/Keywords: Polyelectrolytes; Nucleation; Growth; Toroid; Chromatin
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APA (6th Edition):
Vilfan, I. D. (2005). DNA Condensate Morphology - Examples from the Test Tube and Nature. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/7172
Chicago Manual of Style (16th Edition):
Vilfan, Igor D. “DNA Condensate Morphology - Examples from the Test Tube and Nature.” 2005. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/7172.
MLA Handbook (7th Edition):
Vilfan, Igor D. “DNA Condensate Morphology - Examples from the Test Tube and Nature.” 2005. Web. 18 Jan 2021.
Vancouver:
Vilfan ID. DNA Condensate Morphology - Examples from the Test Tube and Nature. [Internet] [Doctoral dissertation]. Georgia Tech; 2005. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/7172.
Council of Science Editors:
Vilfan ID. DNA Condensate Morphology - Examples from the Test Tube and Nature. [Doctoral Dissertation]. Georgia Tech; 2005. Available from: http://hdl.handle.net/1853/7172
Georgia Tech
15.
Risko, Chad Michael.
Theoretical Evaluations of Electron-Transfer Processes in Organic Semiconductors.
Degree: PhD, Chemistry and Biochemistry, 2005, Georgia Tech
URL: http://hdl.handle.net/1853/7272
► The field of organic electronics, in which -conjugated, organic molecules and polymers are used as the active components (e.g., semiconductor, light emitter/harvester, etc.), has lead…
(more)
▼ The field of organic electronics, in which -conjugated, organic molecules and polymers are used as the active components (e.g., semiconductor, light emitter/harvester, etc.), has lead to a number a number of key technological developments that have been founded within fundamental research disciplines. In the Dissertation that follows, the research involves the use of quantum-chemical techniques to elucidate fundamental aspects of both intermolecular and intramolecular electron-transfer processes in organic, -conjugated molecules. The Dissertation begins with an introduction and brief review of organic molecular systems used as electron-transport semiconducting materials in device applications and/or in the fundamental studies of intramolecular mixed-valence processes. This introductory material is then followed by a brief review of the electronic-structure methods (e.g., Hartree-Fock theory and Density Functional Theory) and electron-transfer theory (i.e., semiclassical Marcus theory) employed throughout the investigations.
The next three Chapters deal with investigations related to the characterization of non-rigid, -conjugated molecular systems that have amorphous solid-state properties used as the electron-transport layer in organic electronic and optoelectronic devices. Chapters 3 and 4 involve studies of silole- (silacyclopentadiene)-based materials that possess attractive electronic and optical properties in the solid state. Chapter 5 offers a preliminary study of dioxaborine-based molecular structures as electron-transport systems.
In Chapters 6 8, the focus of the work shifts to investigations of organic mixed-valence systems. Chapter 6 centers on the examination of tetraanisylarylenediamine systems where the inter-redox site distances are approximately equal throughout the series. Chapter 7 examines the bridge-length dependence of the geometric structure, charge-(de)localization, and electronic coupling for a series of vinylene- and phenylene-vinylene-bridged bis-dianisylamines. In Chapter 8, the role of symmetric vibrations in the delocalization of the excess charge is studied in a dioxaborine radical-anion and a series of radical-cation bridged-bisdimethylamines. Finally, Chapter 9 provides a synopsis of the work and goals for future consideration.
Advisors/Committee Members: Jean-Luc Br餡s (Committee Chair), Bernard Kippelen (Committee Member), Joseph W. Perry (Committee Member), Rigoberto Hernandez (Committee Member), Seth R. Marder (Committee Member).
Subjects/Keywords: Organic semiconductors; Electron transfer; Mixed valence; Electronic structure; Valence (Theoretical chemistry); Quantum chemistry; Organic semiconductors; Molecular electronics; Electronic structure; Charge exchange
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APA (6th Edition):
Risko, C. M. (2005). Theoretical Evaluations of Electron-Transfer Processes in Organic Semiconductors. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/7272
Chicago Manual of Style (16th Edition):
Risko, Chad Michael. “Theoretical Evaluations of Electron-Transfer Processes in Organic Semiconductors.” 2005. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/7272.
MLA Handbook (7th Edition):
Risko, Chad Michael. “Theoretical Evaluations of Electron-Transfer Processes in Organic Semiconductors.” 2005. Web. 18 Jan 2021.
Vancouver:
Risko CM. Theoretical Evaluations of Electron-Transfer Processes in Organic Semiconductors. [Internet] [Doctoral dissertation]. Georgia Tech; 2005. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/7272.
Council of Science Editors:
Risko CM. Theoretical Evaluations of Electron-Transfer Processes in Organic Semiconductors. [Doctoral Dissertation]. Georgia Tech; 2005. Available from: http://hdl.handle.net/1853/7272
Georgia Tech
16.
Marla, Krishna Tej.
Molecular Thermodynamics of Nanoscale Colloid-Polymer Mixtures: Chemical Potentials and Interaction Forces.
Degree: PhD, Chemical Engineering, 2004, Georgia Tech
URL: http://hdl.handle.net/1853/7604
► Nanoscale colloidal particles display fascinating electronic, optical and reinforcement properties as a consequence of their dimensions. Stable dispersions of nanoscale colloids find applications in drug…
(more)
▼ Nanoscale colloidal particles display fascinating electronic, optical and reinforcement properties as a consequence of their dimensions. Stable dispersions of nanoscale colloids find applications in drug delivery, biodiagnostics, photonic and electronic devices, and polymer nanocomposites. Most nanoparticles are unstable in dispersions and polymeric surfactants are added generally to improve dispersability and control self-assembly. However, the effect of polymeric modifiers on nanocolloid properties is poorly understood and design of modifiers is guided usually by empirical approaches. Monte Carlo simulations are used to gain a fundamental molecular-level understanding of the effect of modifiers properties on the thermodynamics and interaction forces of nanoscale colloidal particles. A novel method based on the expanded ensemble Monte Carlo technique has been developed for calculation of the chemical potential of colloidal particles in colloid-polymer mixtures (CPM). Using this method, the effect of molecular parameters like colloid diameter, polymer chain length, colloid-polymer interaction strength, and colloid and polymer concentrations, on the colloid chemical potential is investigated for both hard-sphere and attractive Lennard-Jones CPM. The presence of short-chain polymeric modifiers reduces the colloid chemical potential in attractive as well as athermal systems. In attractive CPM, there is a strong correlation between polymer adsorption and colloid chemical potential, as both show a similar dependence on the polymer molecular weight. Based on the simulation results, simple scaling relationships are proposed that capture the functional dependence of the thermodynamic properties on the molecular parameters. The polymer-induced interaction forces between the nanoparticles have been calculated as a function of the above parameters for freely-adsorbing and end-grafted homopolymer modifiers. The polymer-induced force profiles are used to identify design criteria for effective modifiers. Adsorbing modifiers give rise to attractive interactions between the nanoparticles over the whole parameter range explored in this study. Grafted surface modifiers lead to attraction or repulsion based on the polymer chain length and grafting density. The polymer-induced attraction in both adsorbing and grafted modifiers is attributed primarily to polymer intersegmental interactions and bridging. The location of the thermodynamic minimum corresponding to the equilibrium particle spacing in nanoparticle-polymer mixtures can be controlled by tuning the modifier properties.
Advisors/Committee Members: Dr. J. Carson Meredith (Committee Chair), Dr. Charles A. Eckert (Committee Member), Dr. Clifford L. Henderson (Committee Member), Dr. Peter J. Ludovice (Committee Member), Dr. Rigoberto Hernandez (Committee Member).
Subjects/Keywords: Nanoparticle interaction forces; Colloid chemical potential; Nanoparticle-polymer systems; Colloid-polymer mixtures
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APA (6th Edition):
Marla, K. T. (2004). Molecular Thermodynamics of Nanoscale Colloid-Polymer Mixtures: Chemical Potentials and Interaction Forces. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/7604
Chicago Manual of Style (16th Edition):
Marla, Krishna Tej. “Molecular Thermodynamics of Nanoscale Colloid-Polymer Mixtures: Chemical Potentials and Interaction Forces.” 2004. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/7604.
MLA Handbook (7th Edition):
Marla, Krishna Tej. “Molecular Thermodynamics of Nanoscale Colloid-Polymer Mixtures: Chemical Potentials and Interaction Forces.” 2004. Web. 18 Jan 2021.
Vancouver:
Marla KT. Molecular Thermodynamics of Nanoscale Colloid-Polymer Mixtures: Chemical Potentials and Interaction Forces. [Internet] [Doctoral dissertation]. Georgia Tech; 2004. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/7604.
Council of Science Editors:
Marla KT. Molecular Thermodynamics of Nanoscale Colloid-Polymer Mixtures: Chemical Potentials and Interaction Forces. [Doctoral Dissertation]. Georgia Tech; 2004. Available from: http://hdl.handle.net/1853/7604
Georgia Tech
17.
Janakat, Malina Elizabeth.
Synergistic Approach to Exploration of the Microstructure of Novel, Tunable Solvents for Reactions, Separations and Catalyst Recycle.
Degree: PhD, Chemical Engineering, 2006, Georgia Tech
URL: http://hdl.handle.net/1853/10461
► Gas-expanded liquids (GXLs) are a new and benign class of pressure-tunable liquid solvents which show tremendous promise as the next sustainable processing medium. In order…
(more)
▼ Gas-expanded liquids (GXLs) are a new and benign class of pressure-tunable liquid solvents which show tremendous promise as the next sustainable processing medium. In order to realize the potential of GXLs fully, it is necessary to elucidate their cybotactic region and gain an understanding of where properties are different in the bulk and micro-scales and how local structure and order affect both reactions and separations. This work explores the cybotactic region of GXLs and probes the existence and implications of those differences.
This study is started by exploring the cybotactic region of ambient liquid mixtures. Thermodynamic models based on intermolecular forces are used to predict the solubility of multi-functional solids in a variety of solvent mixtures. While this part does not lend any insight into GXLs directly, it acts as a stepping stone in both understanding the intermolecular forces that govern the cybotactic region and by opening the gateway to studying solid solubility in GXLs.
The rest of the study focuses on the differences between bulk and local properties of GXLs. Different probes of polarity in the cybotactic region are compared and the solute dependence of the local structure is explored. Bulk transport properties are measured with different probes in an effort to see if molecular interactions play a role in governing diffusion processes in GXLs.
Advisors/Committee Members: Dr. Charles A. Eckert (Committee Chair), Dr. Charles L. Liotta (Committee Co-Chair), Dr. Amyn Teja (Committee Member), Dr. Rigoberto Hernandez (Committee Member), Dr. William J. Koros (Committee Member).
Subjects/Keywords: Gas-expanded liquids; Cybotactic region
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APA (6th Edition):
Janakat, M. E. (2006). Synergistic Approach to Exploration of the Microstructure of Novel, Tunable Solvents for Reactions, Separations and Catalyst Recycle. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/10461
Chicago Manual of Style (16th Edition):
Janakat, Malina Elizabeth. “Synergistic Approach to Exploration of the Microstructure of Novel, Tunable Solvents for Reactions, Separations and Catalyst Recycle.” 2006. Doctoral Dissertation, Georgia Tech. Accessed January 18, 2021.
http://hdl.handle.net/1853/10461.
MLA Handbook (7th Edition):
Janakat, Malina Elizabeth. “Synergistic Approach to Exploration of the Microstructure of Novel, Tunable Solvents for Reactions, Separations and Catalyst Recycle.” 2006. Web. 18 Jan 2021.
Vancouver:
Janakat ME. Synergistic Approach to Exploration of the Microstructure of Novel, Tunable Solvents for Reactions, Separations and Catalyst Recycle. [Internet] [Doctoral dissertation]. Georgia Tech; 2006. [cited 2021 Jan 18].
Available from: http://hdl.handle.net/1853/10461.
Council of Science Editors:
Janakat ME. Synergistic Approach to Exploration of the Microstructure of Novel, Tunable Solvents for Reactions, Separations and Catalyst Recycle. [Doctoral Dissertation]. Georgia Tech; 2006. Available from: http://hdl.handle.net/1853/10461
. 
Open Access Theses and Dissertations
