subject:(molecular dynamics flexible fitting)

University of Illinois – Urbana-Champaign

1. Liu, Bo. Investigating translational control of the ribosome using molecular dynamics simulations.

Degree: PhD, Biophysics & Computnl Biology, 2016, University of Illinois – Urbana-Champaign

► The ribosome is one of the most basic cellular machines and is ubiquitous in all living cells, responsible for the translation of genes into functional… (more)

Subjects/Keywords: ribosome; antibiotic; molecular dynamics simulation; molecular dynamics flexible fitting; translation control

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APA (6^th Edition):

Liu, B. (2016). Investigating translational control of the ribosome using molecular dynamics simulations. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/92991

Chicago Manual of Style (16^th Edition):

Liu, Bo. “Investigating translational control of the ribosome using molecular dynamics simulations.” 2016. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed April 15, 2021. http://hdl.handle.net/2142/92991.

MLA Handbook (7^th Edition):

Liu, Bo. “Investigating translational control of the ribosome using molecular dynamics simulations.” 2016. Web. 15 Apr 2021.

Vancouver:

Liu B. Investigating translational control of the ribosome using molecular dynamics simulations. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2016. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/2142/92991.

Council of Science Editors:

Liu B. Investigating translational control of the ribosome using molecular dynamics simulations. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2016. Available from: http://hdl.handle.net/2142/92991

University of Illinois – Urbana-Champaign

2. Trabuco, Leonardo G. Investigating the mechanisms of protein synthesis using multi-resolution structural data.

Degree: PhD, 0319, 2010, University of Illinois – Urbana-Champaign

URL: http://hdl.handle.net/2142/16525

► The ribosome is a complex, dynamic molecular machine responsible for protein synthesis in all cells according to the genetic information. Recent breakthroughs in ribosome crystallography… (more)

Subjects/Keywords: ribosome; molecular dynamics flexible fitting; Cryo-electron microscopy (cryo-EM); Elongation factor Tu (EF-Tu); SecY; TnaC; L1 stalk

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APA (6^th Edition):

Trabuco, L. G. (2010). Investigating the mechanisms of protein synthesis using multi-resolution structural data. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/16525

Chicago Manual of Style (16^th Edition):

Trabuco, Leonardo G. “Investigating the mechanisms of protein synthesis using multi-resolution structural data.” 2010. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed April 15, 2021. http://hdl.handle.net/2142/16525.

MLA Handbook (7^th Edition):

Trabuco, Leonardo G. “Investigating the mechanisms of protein synthesis using multi-resolution structural data.” 2010. Web. 15 Apr 2021.

Vancouver:

Trabuco LG. Investigating the mechanisms of protein synthesis using multi-resolution structural data. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2010. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/2142/16525.

Council of Science Editors:

Trabuco LG. Investigating the mechanisms of protein synthesis using multi-resolution structural data. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2010. Available from: http://hdl.handle.net/2142/16525

3. Chan, Kwok Yan. Structural analyses of the ribosome by hybrid approach.

Degree: PhD, 0240, 2014, University of Illinois – Urbana-Champaign

URL: http://hdl.handle.net/2142/50422

► The ribosome is the molecular machine which reads and translates genetic information into proteins in all living cells. Lack of an atomic-resolution structure of the… (more)

Subjects/Keywords: ribosome; molecular dynamics flexible fitting; cryo-electron microscopy; Tet(O); tetracycline; trigger factor; chaperone

…dynamics simulations and the molecular dynamics flexible fitting (MDFF) method The… …fitting method, molecular dynamics flexible fitting (MDFF), employs molecular dynamics… …dynamics flexible fitting (MDFF) method [3, 4] and apply it to the ribosome… …trigger 2 factor, by MDFF and molecular dynamics simulations [9]. 1.1 Molecular… …to perform flexible fitting. As a first effort to bring cryo-EM modelers together to…

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APA (6^th Edition):

Chan, K. Y. (2014). Structural analyses of the ribosome by hybrid approach. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/50422

Chicago Manual of Style (16^th Edition):

Chan, Kwok Yan. “Structural analyses of the ribosome by hybrid approach.” 2014. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed April 15, 2021. http://hdl.handle.net/2142/50422.

MLA Handbook (7^th Edition):

Chan, Kwok Yan. “Structural analyses of the ribosome by hybrid approach.” 2014. Web. 15 Apr 2021.

Vancouver:

Chan KY. Structural analyses of the ribosome by hybrid approach. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2014. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/2142/50422.

Council of Science Editors:

Chan KY. Structural analyses of the ribosome by hybrid approach. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2014. Available from: http://hdl.handle.net/2142/50422

NSYSU

4. Huang, Hsin-Hong. The development of fitting potential parameter of the molecular mechanics by Basin-Hopping method.

Degree: Master, Mechanical and Electro-Mechanical Engineering, 2013, NSYSU

URL: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0727113-173401

► This research will combine the Force-Matching method and Basin-Hopping method to develop a new method for fitting the potential function parameters of the multi-element alloys.… (more)

Subjects/Keywords: Molecular dynamics; Bulk metallic glass; MgZnCa; Basin-Hopping; Force-Matching; Tight-Binding; Fitting

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APA (6^th Edition):

Huang, H. (2013). The development of fitting potential parameter of the molecular mechanics by Basin-Hopping method. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0727113-173401

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Huang, Hsin-Hong. “The development of fitting potential parameter of the molecular mechanics by Basin-Hopping method.” 2013. Thesis, NSYSU. Accessed April 15, 2021. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0727113-173401.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Huang, Hsin-Hong. “The development of fitting potential parameter of the molecular mechanics by Basin-Hopping method.” 2013. Web. 15 Apr 2021.

Vancouver:

Huang H. The development of fitting potential parameter of the molecular mechanics by Basin-Hopping method. [Internet] [Thesis]. NSYSU; 2013. [cited 2021 Apr 15]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0727113-173401.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Huang H. The development of fitting potential parameter of the molecular mechanics by Basin-Hopping method. [Thesis]. NSYSU; 2013. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0727113-173401

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of Houston

5. Li, Qin. Mechanisms of Enhancing Solid Polymer Electrolytes Using Nanofillers and Ionic Liquid for Applications in Flexible Lithium Ion Batteries.

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

URL: http://hdl.handle.net/10657/5366

► Polymer-based electrolytes have gained much attention in recent decades due to their many advantages including high thermal and chemical stability, and the consequent enhanced safety… (more)

▼ Polymer-based electrolytes have gained much attention in recent decades due to their many advantages including high thermal and chemical stability, and the consequent enhanced safety in lithium ion batteries. Also, thin-film manufacturability and mechanical strength make the polymer-based electrolyte excellent candidate for the development of thin, flexible lithium ion battery. One main issue with polymer electrolytes is their lower ion conductivity compared to that of conventional liquid electrolytes. In this dissertation, the properties of polymer-based solid and gel electrolytes and their applications for lithium ion batteries have been investigated. The focus of this dissertation is the influence of selected additives including nanofillers, and ionic liquids on the performance of the polymer electrolytes and flexible lithium ion batteries. The effect of nanofillers on ion conductivity of polymer electrolytes is investigated using a continuum, bulk level approach. Based on the free volume theory, a model of the ion conductivity enhancement of polymer electrolyte as a function of nanofiller content is proposed. The model could fit to various experimental results of ionic conductivity enhancement and degradation. It could also be used to fit the temperature dependency of the ionic conductivity. The influence of the nanofiller is also studied at the molecular, discrete level using the molecular dynamics simulations of a polymer nanocomposite electrolyte. It is found that the embedded nanofiller can affect the salt dissociation, lithium-ion mobility, and the dynamics of polymer chains. Those effects can depend on the surface functionality and size of the nanofiller. Furthermore, the effect of ionic liquid on polymer electrolyte performance is investigated. A highly conductive ionic liquid (IL), 1-Ethyl-3-methylimidazolium dicyanamide (EMIMDCA), with ionic conductivity as high as 27 S/cm, is incorporated in poly(vinylidene fluoride-co-hexafluoropropene) (PVDF-HFP) polymer matrix and lithium salt (i.e., lithium perchlorate) to form the polymer-IL electrolyte. The obtained electrolyte is a freestanding thin-film and exhibits solid-like appearance. Due to its high stability, the polymer-IL electrolyte film is used for a low-cost, simple lamination method to fabricate high performance flexible lithium ion batteries. The battery shows relatively stable energy delivery capability and can function in both flat and bent configurations. Advisors/Committee Members: Ardebili, Haleh (advisor), Kulkarni, Yashashree (committee member), Sun, Li (committee member), Ryou, Jae-Hyun (committee member), Yao, Yan (committee member).

Subjects/Keywords: Polymer electrolytes; Molecular dynamics; Flexible batteries; Batteries; Lithium-ion batteries (LIB)

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

APA (6^th Edition):

Li, Q. (2015). Mechanisms of Enhancing Solid Polymer Electrolytes Using Nanofillers and Ionic Liquid for Applications in Flexible Lithium Ion Batteries. (Doctoral Dissertation). University of Houston. Retrieved from http://hdl.handle.net/10657/5366

Chicago Manual of Style (16^th Edition):

Li, Qin. “Mechanisms of Enhancing Solid Polymer Electrolytes Using Nanofillers and Ionic Liquid for Applications in Flexible Lithium Ion Batteries.” 2015. Doctoral Dissertation, University of Houston. Accessed April 15, 2021. http://hdl.handle.net/10657/5366.

MLA Handbook (7^th Edition):

Li, Qin. “Mechanisms of Enhancing Solid Polymer Electrolytes Using Nanofillers and Ionic Liquid for Applications in Flexible Lithium Ion Batteries.” 2015. Web. 15 Apr 2021.

Vancouver:

Li Q. Mechanisms of Enhancing Solid Polymer Electrolytes Using Nanofillers and Ionic Liquid for Applications in Flexible Lithium Ion Batteries. [Internet] [Doctoral dissertation]. University of Houston; 2015. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/10657/5366.

Council of Science Editors:

Li Q. Mechanisms of Enhancing Solid Polymer Electrolytes Using Nanofillers and Ionic Liquid for Applications in Flexible Lithium Ion Batteries. [Doctoral Dissertation]. University of Houston; 2015. Available from: http://hdl.handle.net/10657/5366

6. Litinas, Iraklis. Μοριακή δυναμική εύκαμπτων μεγελομορίων σε ηλεκτρικό πεδίο.

Degree: 2016, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ)

URL: http://hdl.handle.net/10442/hedi/44040

► We study the transport properties and the dynamics of ions of flexiblemacromolecules in a dilute inert gas under the action of an electrostatic field, throughthe… (more)

▼ We study the transport properties and the dynamics of ions of flexiblemacromolecules in a dilute inert gas under the action of an electrostatic field, throughthe use of a Non-Equilibrium Molecular Dynamics method which has been developed.The method is applied in the study of oligopeptides which have been used in ionmobility spectrometers, using a proper molecular model and intermolecularinteractions. The structure of the molecule is represented by two equal sized hollowcylinders connected by a flexible joint. The variation of the angle between the twocylinders of the model represents an angular vibration and has been followed throughthe appropriate Lagrange equations of motion. We employ a site-site 12 – 6 – 4potential model for the peptide ion – molecule of inert gas interaction and a 12 – 6potential for the interaction between the atoms of the inert gas. The ion vibration isdescribed by an intramolecular potential as a function of the angle between the twocylinders of the model. To reproduce the ion motion we use a method that is based on two parallel MolecularDynamics simulation procedures. The atoms of the inert gas are simulatedindependently and remain always in equilibrium in the first procedure. In the secondprocedure, the peptide ions interact with images of the atoms of the inert gas, which aregenerated and stored in the computer memory for the duration of the collision betweenthe two species. Through this mechanism the ions reach a stationary state, as they losein collisions the energy that gain from the electrostatic field, while the atoms of the inertgas remain at equilibrium. The model is applied to the study flexible oligopeptides which adopt a helix – turn –helix motif. The observed evolution of the effective collision cross section of the ionswith the atoms of the inert gas and its dependence on the inert gas temperature, isinterpreted through the existence of two major interconverting conformers. The anglebetween the two cylinders of the model for the first conformer, described as coiled –coil, is small, while for the second one, described as extended, is close to 180o. At lowinert gas temperatures the two conformers coexist, but for higher temperatures theextended conformation dominates. The method reproduces the experimental peptide ion velocities and the effective crosssections of the conformers within the combined uncertainty of the experiment and the method. The mean kinetic energies of the ions, expressed as effective temperatures andangle distributions as a function of the inert gas temperature are calculated. Insimulations where the strength of the electric field is a variable and the temperature ofthe inert gas is constant, the method also predicts the dependence of ion mobility on thestrength of the electric field.…The method can further be used to predict correlations between the degrees offreedom as well as diffusion coefficients, which have not been measured so far.Extensions can be implemented by inserting additional degrees of freedom, like atorsion angle, or assuming uneven cylinder…

Subjects/Keywords: Μοριακή δυναμική; Εύκαμπτα μεγαλομόρια; Ιοντική ευκινησία; Molecular dynamics; Flexible macromolecules; Ionic mobility

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APA (6^th Edition):

Litinas, I. (2016). Μοριακή δυναμική εύκαμπτων μεγελομορίων σε ηλεκτρικό πεδίο. (Thesis). National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Retrieved from http://hdl.handle.net/10442/hedi/44040

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Litinas, Iraklis. “Μοριακή δυναμική εύκαμπτων μεγελομορίων σε ηλεκτρικό πεδίο.” 2016. Thesis, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Accessed April 15, 2021. http://hdl.handle.net/10442/hedi/44040.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Litinas, Iraklis. “Μοριακή δυναμική εύκαμπτων μεγελομορίων σε ηλεκτρικό πεδίο.” 2016. Web. 15 Apr 2021.

Vancouver:

Litinas I. Μοριακή δυναμική εύκαμπτων μεγελομορίων σε ηλεκτρικό πεδίο. [Internet] [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 2016. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/10442/hedi/44040.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Litinas I. Μοριακή δυναμική εύκαμπτων μεγελομορίων σε ηλεκτρικό πεδίο. [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 2016. Available from: http://hdl.handle.net/10442/hedi/44040

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

7. Teo, Koon Heng Ivan. Methods for increasing model accuracy and simulation time scales of biological processes with molecular dynamics.

Degree: PhD, Physics, 2016, University of Illinois – Urbana-Champaign

URL: http://hdl.handle.net/2142/95286

► This dissertation presents three research projects on novel methods in computational bio- physics. Each of these projects introduces methodologies to extend the capabilities of molecular… (more)

▼ This dissertation presents three research projects on novel methods in computational bio- physics. Each of these projects introduces methodologies to extend the capabilities of molecular dynamics simulations in one way or another. In the first chapter, molecular dynamics simulations and the central role they play in the field of structural biology is introduced to give the reader some background on the common basis of the projects. The second chapter describes the first of these projects, where the molecular dynamics flexible fitting method for refining molecular structures of macromolecules using experimental electron density data is extended to be able to handle high-resolution density data, which are becoming increasingly commonplace. The third chapter focuses on adaptive multilevel splitting, a replica-based sampling technique that was employed in molecular dynamics simulations to measure the rate of drug molecule dissociation, a process that occurs on the order of milliseconds and above, which is out of the reach of typical molecular dynamics simulations. In the final chapter, a kinetic model of diffusion is introduced. This model allows simulation of the diffusion of small molecules in arbitrary potentials, for example, those that characterize the space around and within a membrane protein channel. The adaptive discretization scheme allows simulations between the micro- to millisecond time scales, which are typical of diffusive processes. This collection of projects is a snapshot of the diversity and versatility of current problems in structural biology that can be addressed by molecular dynamics simulations. I hope to instill in the reader a sense of how method development in molecular dynamics will expand the contributions of the field to both scientific and practical pursuits in biology. Advisors/Committee Members: Schulten, Klaus (advisor), Aksimentiev, Oleksii (Committee Chair), Tajkhorshid, Emad (committee member), Chemla, Yann Robert (committee member), Hübler, Alfred Wilhelm (committee member).

Subjects/Keywords: molecular dynamics; cryo-electron microscopy; flexible fitting; adaptive multilevel splitting; rare event; kinetic model; benzamidine; trypsin; diffusion; Smoluchowski equation; self-organizing map; structure refinement

…Molecular Dynamics Flexible Fitting CHARMM Chemistry at HARvard Macromolecular Mechanics (… …Coefficient MD Molecular Dynamics MDFF Molecular Dynamics Flexible Fitting MscS… …Exchange Molecular Dynamics Flexible Fitting RMSD Root-Mean-Square Deviation RMSF Root-Mean… …of the well-known molecular dynamics flexible fitting (MDFF) algorithm to fit… …63, 64, 15, 65, 18, 19], including Molecular Dynamics Flexible Fitting (MDFF)…

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APA (6^th Edition):

Teo, K. H. I. (2016). Methods for increasing model accuracy and simulation time scales of biological processes with molecular dynamics. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/95286

Chicago Manual of Style (16^th Edition):

Teo, Koon Heng Ivan. “Methods for increasing model accuracy and simulation time scales of biological processes with molecular dynamics.” 2016. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed April 15, 2021. http://hdl.handle.net/2142/95286.

MLA Handbook (7^th Edition):

Teo, Koon Heng Ivan. “Methods for increasing model accuracy and simulation time scales of biological processes with molecular dynamics.” 2016. Web. 15 Apr 2021.

Vancouver:

Teo KHI. Methods for increasing model accuracy and simulation time scales of biological processes with molecular dynamics. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2016. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/2142/95286.

Council of Science Editors:

Teo KHI. Methods for increasing model accuracy and simulation time scales of biological processes with molecular dynamics. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2016. Available from: http://hdl.handle.net/2142/95286

University of Minnesota

8. Gupta, Abhineet. Flight Dynamics Model of A Small Flexible Aircraft.

Degree: PhD, Aerospace Engineering and Mechanics, 2019, University of Minnesota

URL: http://hdl.handle.net/11299/211757

► The presence of aeroservoelastic effects in the flight dynamics of flexible aircraft presents significant challenges in terms of performance degradation and instability. In order to… (more)

▼ The presence of aeroservoelastic effects in the flight dynamics of flexible aircraft presents significant challenges in terms of performance degradation and instability. In order to develop control system for such aircraft, an accurate flight dynamics model is needed. Developing such a model is an multi-disciplinary effort and re- quires theoretical and experimental knowledge and research. This thesis describes the development of the flight dynamics model of a small, flexible aircraft. Each step of the multi-stage process of the development of the flight dynamics model is described. The steps include designing and conducting vibration experiments on the aircraft for system identification of the structural dynamics and the devel- opment of a finite element model based structural model based on the acquired data. Aerodynamic models are developed and implemented using modifications of standard vortex and doublet lattice methods. The purpose of the modifications is to capture the geometric nonlinearity. The effects of these complex phenomena on the flight dynamics and instability (flutter) are analyzed. Mean axes based flight dynamics equations are utilized. These subcomponents are implemented in the simulation software SIMULINK to obtain the flight dynamics model. Flight tests are conducted to obtain data which is used to update the flight dynamics model by updating the aerodynamics model of the aircraft. A correction matrices based approach is used for this purpose. The resulting model has low computational cost but is capable of capturing complex behavior like geometric nonlinearities and un- steady aerodynamics. The low computational cost and modularity of the flight dynamics model makes it ideal for analysis of the effect of various kinds of aero- dynamics and structural phenomena. For example, the significant effects of the capturing the geometrically nonlinear aerodynamics on flutter characteristics of the aircraft are easily evaluated by this model without long, tedious and resource intensive computations. The model is also suitable for Monte-Carlo analysis to estimate the effect of various kinds of open-loop and closed-loop uncertainties.

Subjects/Keywords: Aeroelasticity; Flexible Aircraft; Flight Dynamics

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

APA (6^th Edition):

Gupta, A. (2019). Flight Dynamics Model of A Small Flexible Aircraft. (Doctoral Dissertation). University of Minnesota. Retrieved from http://hdl.handle.net/11299/211757

Chicago Manual of Style (16^th Edition):

Gupta, Abhineet. “Flight Dynamics Model of A Small Flexible Aircraft.” 2019. Doctoral Dissertation, University of Minnesota. Accessed April 15, 2021. http://hdl.handle.net/11299/211757.

MLA Handbook (7^th Edition):

Gupta, Abhineet. “Flight Dynamics Model of A Small Flexible Aircraft.” 2019. Web. 15 Apr 2021.

Vancouver:

Gupta A. Flight Dynamics Model of A Small Flexible Aircraft. [Internet] [Doctoral dissertation]. University of Minnesota; 2019. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/11299/211757.

Council of Science Editors:

Gupta A. Flight Dynamics Model of A Small Flexible Aircraft. [Doctoral Dissertation]. University of Minnesota; 2019. Available from: http://hdl.handle.net/11299/211757

Delft University of Technology

9. Srinivasan, P. Atomistic Simulations of Nickel-Titanium Shape-Memory Alloys.

Degree: 2020, Delft University of Technology

URL: http://resolver.tudelft.nl/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; urn:NBN:nl:ui:24-uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; 2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; 10.4233/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; urn:isbn:978-94-6384-106-1 ; urn:NBN:nl:ui:24-uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; http://resolver.tudelft.nl/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3

► Shape-memory Alloys (SMAs) exhibit tremendous mechanical properties owing to their reversible phase transformation between the austenitic and the martensitic phase. Out of these, equi-atomic nickel-titanium… (more)

Subjects/Keywords: shape memory alloys; molecular dynamics; interatomic potential fitting; martensitic transformation

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APA (6^th Edition):

Srinivasan, P. (2020). Atomistic Simulations of Nickel-Titanium Shape-Memory Alloys. (Doctoral Dissertation). Delft University of Technology. Retrieved from http://resolver.tudelft.nl/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; urn:NBN:nl:ui:24-uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; 2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; 10.4233/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; urn:isbn:978-94-6384-106-1 ; urn:NBN:nl:ui:24-uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; http://resolver.tudelft.nl/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3

Chicago Manual of Style (16^th Edition):

Srinivasan, P. “Atomistic Simulations of Nickel-Titanium Shape-Memory Alloys.” 2020. Doctoral Dissertation, Delft University of Technology. Accessed April 15, 2021. http://resolver.tudelft.nl/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; urn:NBN:nl:ui:24-uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; 2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; 10.4233/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; urn:isbn:978-94-6384-106-1 ; urn:NBN:nl:ui:24-uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; http://resolver.tudelft.nl/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3.

MLA Handbook (7^th Edition):

Srinivasan, P. “Atomistic Simulations of Nickel-Titanium Shape-Memory Alloys.” 2020. Web. 15 Apr 2021.

Vancouver:

Srinivasan P. Atomistic Simulations of Nickel-Titanium Shape-Memory Alloys. [Internet] [Doctoral dissertation]. Delft University of Technology; 2020. [cited 2021 Apr 15]. Available from: http://resolver.tudelft.nl/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; urn:NBN:nl:ui:24-uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; 2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; 10.4233/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; urn:isbn:978-94-6384-106-1 ; urn:NBN:nl:ui:24-uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; http://resolver.tudelft.nl/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3.

Council of Science Editors:

Srinivasan P. Atomistic Simulations of Nickel-Titanium Shape-Memory Alloys. [Doctoral Dissertation]. Delft University of Technology; 2020. Available from: http://resolver.tudelft.nl/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; urn:NBN:nl:ui:24-uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; 2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; 10.4233/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; urn:isbn:978-94-6384-106-1 ; urn:NBN:nl:ui:24-uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3 ; http://resolver.tudelft.nl/uuid:2f6f7731-fdb3-4a90-b1ba-5d275b1979d3

Anna University

10. Priyadarshini M. Studies on periplasmic chaperone lola and outer membrane protein lolb in escherichia coli An analysis of lipoprotein interactions leading to identification of inhibitors a molecular dynamics and in silico study;.

Degree: Studies on periplasmic chaperone lola and outer membrane protein lolb in escherichia coli An analysis of lipoprotein interactions leading to identification of inhibitors a molecular dynamics and in silico study, 2015, Anna University

URL: http://shodhganga.inflibnet.ac.in/handle/10603/34560

►

The crystal structures of LolA and LolB have been solved and extensive studies have been performed on these biomolecules Takeda et al 2003 Despite the… (more)

Subjects/Keywords: Molecular dynamics

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APA (6^th Edition):

M, P. (2015). Studies on periplasmic chaperone lola and outer membrane protein lolb in escherichia coli An analysis of lipoprotein interactions leading to identification of inhibitors a molecular dynamics and in silico study;. (Thesis). Anna University. Retrieved from http://shodhganga.inflibnet.ac.in/handle/10603/34560

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

M, Priyadarshini. “Studies on periplasmic chaperone lola and outer membrane protein lolb in escherichia coli An analysis of lipoprotein interactions leading to identification of inhibitors a molecular dynamics and in silico study;.” 2015. Thesis, Anna University. Accessed April 15, 2021. http://shodhganga.inflibnet.ac.in/handle/10603/34560.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

M, Priyadarshini. “Studies on periplasmic chaperone lola and outer membrane protein lolb in escherichia coli An analysis of lipoprotein interactions leading to identification of inhibitors a molecular dynamics and in silico study;.” 2015. Web. 15 Apr 2021.

Vancouver:

M P. Studies on periplasmic chaperone lola and outer membrane protein lolb in escherichia coli An analysis of lipoprotein interactions leading to identification of inhibitors a molecular dynamics and in silico study;. [Internet] [Thesis]. Anna University; 2015. [cited 2021 Apr 15]. Available from: http://shodhganga.inflibnet.ac.in/handle/10603/34560.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

M P. Studies on periplasmic chaperone lola and outer membrane protein lolb in escherichia coli An analysis of lipoprotein interactions leading to identification of inhibitors a molecular dynamics and in silico study;. [Thesis]. Anna University; 2015. Available from: http://shodhganga.inflibnet.ac.in/handle/10603/34560

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of Oklahoma

11. Wallace, Jason Avery. CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS.

Degree: PhD, 2012, University of Oklahoma

URL: http://hdl.handle.net/11244/319485

► Lastly, we combine the generalized reaction field treament of long-range electrostatics and a charge-neutralization procedure which together allow fully explicit-solvent CpHMD (ECpHMD) to deliver pKa… (more)

Subjects/Keywords: Molecular dynamics

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

APA (6^th Edition):

Wallace, J. A. (2012). CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS. (Doctoral Dissertation). University of Oklahoma. Retrieved from http://hdl.handle.net/11244/319485

Chicago Manual of Style (16^th Edition):

Wallace, Jason Avery. “CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS.” 2012. Doctoral Dissertation, University of Oklahoma. Accessed April 15, 2021. http://hdl.handle.net/11244/319485.

MLA Handbook (7^th Edition):

Wallace, Jason Avery. “CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS.” 2012. Web. 15 Apr 2021.

Vancouver:

Wallace JA. CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS. [Internet] [Doctoral dissertation]. University of Oklahoma; 2012. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/11244/319485.

Council of Science Editors:

Wallace JA. CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS. [Doctoral Dissertation]. University of Oklahoma; 2012. Available from: http://hdl.handle.net/11244/319485

University of Oklahoma

12. Wallace, Jason Avery. CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS.

Degree: PhD, 2012, University of Oklahoma

URL: http://hdl.handle.net/11244/318535

► Lastly, we combine the generalized reaction field treament of long-range electrostatics and a charge-neutralization procedure which together allow fully explicit-solvent CpHMD (ECpHMD) to deliver pKa… (more)

Subjects/Keywords: Molecular dynamics

Record Details Similar Records Cite « Share

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APA (6^th Edition):

Wallace, J. A. (2012). CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS. (Doctoral Dissertation). University of Oklahoma. Retrieved from http://hdl.handle.net/11244/318535

Chicago Manual of Style (16^th Edition):

Wallace, Jason Avery. “CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS.” 2012. Doctoral Dissertation, University of Oklahoma. Accessed April 15, 2021. http://hdl.handle.net/11244/318535.

MLA Handbook (7^th Edition):

Wallace, Jason Avery. “CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS.” 2012. Web. 15 Apr 2021.

Vancouver:

Wallace JA. CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS. [Internet] [Doctoral dissertation]. University of Oklahoma; 2012. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/11244/318535.

Council of Science Editors:

Wallace JA. CONSTANT-pH MOLECULAR DYNAMICS SIMULATIONS: DEVELOPMENT AND APPLICATIONS. [Doctoral Dissertation]. University of Oklahoma; 2012. Available from: http://hdl.handle.net/11244/318535

University of Toronto

13. Abbasi, Humayoon. Simulation of Flexible Aircraft.

Degree: 2010, University of Toronto

URL: http://hdl.handle.net/1807/24523

►

This study aims to improve flight simulation of flexible aircraft. More specifically, this thesis concentrates on comparing two flexible aircraft flight simulation models. Both modeling… (more)

Subjects/Keywords: Simulation; Flexible; Deformable; Flight Dynamics; 0538

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APA (6^th Edition):

Abbasi, H. (2010). Simulation of Flexible Aircraft. (Masters Thesis). University of Toronto. Retrieved from http://hdl.handle.net/1807/24523

Chicago Manual of Style (16^th Edition):

Abbasi, Humayoon. “Simulation of Flexible Aircraft.” 2010. Masters Thesis, University of Toronto. Accessed April 15, 2021. http://hdl.handle.net/1807/24523.

MLA Handbook (7^th Edition):

Abbasi, Humayoon. “Simulation of Flexible Aircraft.” 2010. Web. 15 Apr 2021.

Vancouver:

Abbasi H. Simulation of Flexible Aircraft. [Internet] [Masters thesis]. University of Toronto; 2010. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/1807/24523.

Council of Science Editors:

Abbasi H. Simulation of Flexible Aircraft. [Masters Thesis]. University of Toronto; 2010. Available from: http://hdl.handle.net/1807/24523

Delft University of Technology

14. Natella, M. (author). Coupled Nonlinear Aeroelasticity and Flight Dynamics for Stability Analysis of Flexible Wing Structures.

Degree: 2015, Delft University of Technology

URL: http://resolver.tudelft.nl/uuid:39984220-1d55-43fb-b42c-8a692a979211

►

The present work thus develops a low-fidelity formulation to investigate the flight dynamic stability of a flexible wing structure. The model is verified against other… (more)

Subjects/Keywords: aeroelasticity; flight dynamics; flexible wings; stability analysis

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APA (6^th Edition):

Natella, M. (. (2015). Coupled Nonlinear Aeroelasticity and Flight Dynamics for Stability Analysis of Flexible Wing Structures. (Masters Thesis). Delft University of Technology. Retrieved from http://resolver.tudelft.nl/uuid:39984220-1d55-43fb-b42c-8a692a979211

Chicago Manual of Style (16^th Edition):

Natella, M (author). “Coupled Nonlinear Aeroelasticity and Flight Dynamics for Stability Analysis of Flexible Wing Structures.” 2015. Masters Thesis, Delft University of Technology. Accessed April 15, 2021. http://resolver.tudelft.nl/uuid:39984220-1d55-43fb-b42c-8a692a979211.

MLA Handbook (7^th Edition):

Natella, M (author). “Coupled Nonlinear Aeroelasticity and Flight Dynamics for Stability Analysis of Flexible Wing Structures.” 2015. Web. 15 Apr 2021.

Vancouver:

Natella M(. Coupled Nonlinear Aeroelasticity and Flight Dynamics for Stability Analysis of Flexible Wing Structures. [Internet] [Masters thesis]. Delft University of Technology; 2015. [cited 2021 Apr 15]. Available from: http://resolver.tudelft.nl/uuid:39984220-1d55-43fb-b42c-8a692a979211.

Council of Science Editors:

Natella M(. Coupled Nonlinear Aeroelasticity and Flight Dynamics for Stability Analysis of Flexible Wing Structures. [Masters Thesis]. Delft University of Technology; 2015. Available from: http://resolver.tudelft.nl/uuid:39984220-1d55-43fb-b42c-8a692a979211

Hong Kong University of Science and Technology

15. Liu, Chong. Molecular dynamics simulation of nanochannel flows.

Degree: 2011, Hong Kong University of Science and Technology

URL: http://repository.ust.hk/ir/Record/1783.1-7201 ; https://doi.org/10.14711/thesis-b1146181 ; http://repository.ust.hk/ir/bitstream/1783.1-7201/1/th_redirect.html

► Nanoscale fluid flow systems involve both microscopic and macroscopic parameters, which may couple with each another and lead to many special properties. The primary objective… (more)

Subjects/Keywords: Nanofluids ; Molecular dynamics ; Fluid dynamics

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APA (6^th Edition):

Liu, C. (2011). Molecular dynamics simulation of nanochannel flows. (Thesis). Hong Kong University of Science and Technology. Retrieved from http://repository.ust.hk/ir/Record/1783.1-7201 ; https://doi.org/10.14711/thesis-b1146181 ; http://repository.ust.hk/ir/bitstream/1783.1-7201/1/th_redirect.html

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Liu, Chong. “Molecular dynamics simulation of nanochannel flows.” 2011. Thesis, Hong Kong University of Science and Technology. Accessed April 15, 2021. http://repository.ust.hk/ir/Record/1783.1-7201 ; https://doi.org/10.14711/thesis-b1146181 ; http://repository.ust.hk/ir/bitstream/1783.1-7201/1/th_redirect.html.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Liu, Chong. “Molecular dynamics simulation of nanochannel flows.” 2011. Web. 15 Apr 2021.

Vancouver:

Liu C. Molecular dynamics simulation of nanochannel flows. [Internet] [Thesis]. Hong Kong University of Science and Technology; 2011. [cited 2021 Apr 15]. Available from: http://repository.ust.hk/ir/Record/1783.1-7201 ; https://doi.org/10.14711/thesis-b1146181 ; http://repository.ust.hk/ir/bitstream/1783.1-7201/1/th_redirect.html.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Liu C. Molecular dynamics simulation of nanochannel flows. [Thesis]. Hong Kong University of Science and Technology; 2011. Available from: http://repository.ust.hk/ir/Record/1783.1-7201 ; https://doi.org/10.14711/thesis-b1146181 ; http://repository.ust.hk/ir/bitstream/1783.1-7201/1/th_redirect.html

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Georgia Tech

16. Awati, Rohan Vivek. Development of accurate computational methods for simulations of adsorption and diffusion in zeolites.

Degree: PhD, Chemical and Biomolecular Engineering, 2016, Georgia Tech

URL: http://hdl.handle.net/1853/54945

► The overall objective of this thesis has been to develop accurate computational methods for the diffusion and adsorption of small gases in zeolites. Firstly, the… (more)

Subjects/Keywords: Molecular simulations; Force field; Flexible framework

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APA (6^th Edition):

Awati, R. V. (2016). Development of accurate computational methods for simulations of adsorption and diffusion in zeolites. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/54945

Chicago Manual of Style (16^th Edition):

Awati, Rohan Vivek. “Development of accurate computational methods for simulations of adsorption and diffusion in zeolites.” 2016. Doctoral Dissertation, Georgia Tech. Accessed April 15, 2021. http://hdl.handle.net/1853/54945.

MLA Handbook (7^th Edition):

Awati, Rohan Vivek. “Development of accurate computational methods for simulations of adsorption and diffusion in zeolites.” 2016. Web. 15 Apr 2021.

Vancouver:

Awati RV. Development of accurate computational methods for simulations of adsorption and diffusion in zeolites. [Internet] [Doctoral dissertation]. Georgia Tech; 2016. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/1853/54945.

Council of Science Editors:

Awati RV. Development of accurate computational methods for simulations of adsorption and diffusion in zeolites. [Doctoral Dissertation]. Georgia Tech; 2016. Available from: http://hdl.handle.net/1853/54945

University of Cincinnati

17. DURHAM, PHILIP R. Force Field Development for Calbindin D9k.

Degree: MS, Arts and Sciences : Chemistry, 2008, University of Cincinnati

URL: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1218547540

► The potential energy surfaces of both calcium binding sites in calbindin D9k were determined in DFT calculations using the Gaussian031 program. The potential energy surfaces… (more)

Subjects/Keywords: Biochemistry; Biophysics; Chemistry; molecular dynamics; force field; calbindin; monte carlo; fitting; gaussian; energy minimization

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APA (6^th Edition):

DURHAM, P. R. (2008). Force Field Development for Calbindin D9k. (Masters Thesis). University of Cincinnati. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=ucin1218547540

Chicago Manual of Style (16^th Edition):

DURHAM, PHILIP R. “Force Field Development for Calbindin D9k.” 2008. Masters Thesis, University of Cincinnati. Accessed April 15, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1218547540.

MLA Handbook (7^th Edition):

DURHAM, PHILIP R. “Force Field Development for Calbindin D9k.” 2008. Web. 15 Apr 2021.

Vancouver:

DURHAM PR. Force Field Development for Calbindin D9k. [Internet] [Masters thesis]. University of Cincinnati; 2008. [cited 2021 Apr 15]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1218547540.

Council of Science Editors:

DURHAM PR. Force Field Development for Calbindin D9k. [Masters Thesis]. University of Cincinnati; 2008. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1218547540

University of Alberta

18. Zhou,Yang. Molecular Dynamics Study of A Water Soluble, Upper Critical Solution Temperature Polymer.

Degree: MS, Department of Chemical and Materials Engineering, 2014, University of Alberta

URL: https://era.library.ualberta.ca/files/rb68xf375

► Thermo-responsive polymers have been the subject of research in academic and applied science over the past few decades. Among them, water-soluble thermo-responsive polymers draw most… (more)

Subjects/Keywords: Molecular dynamics simulation

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APA (6^th Edition):

Zhou,Yang. (2014). Molecular Dynamics Study of A Water Soluble, Upper Critical Solution Temperature Polymer. (Masters Thesis). University of Alberta. Retrieved from https://era.library.ualberta.ca/files/rb68xf375

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Chicago Manual of Style (16^th Edition):

Zhou,Yang. “Molecular Dynamics Study of A Water Soluble, Upper Critical Solution Temperature Polymer.” 2014. Masters Thesis, University of Alberta. Accessed April 15, 2021. https://era.library.ualberta.ca/files/rb68xf375.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

MLA Handbook (7^th Edition):

Zhou,Yang. “Molecular Dynamics Study of A Water Soluble, Upper Critical Solution Temperature Polymer.” 2014. Web. 15 Apr 2021.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Vancouver:

Zhou,Yang. Molecular Dynamics Study of A Water Soluble, Upper Critical Solution Temperature Polymer. [Internet] [Masters thesis]. University of Alberta; 2014. [cited 2021 Apr 15]. Available from: https://era.library.ualberta.ca/files/rb68xf375.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Council of Science Editors:

Zhou,Yang. Molecular Dynamics Study of A Water Soluble, Upper Critical Solution Temperature Polymer. [Masters Thesis]. University of Alberta; 2014. Available from: https://era.library.ualberta.ca/files/rb68xf375

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

University of Manchester

19. Gowers, Richard. Developing dual-scale models for structured liquids and polymeric materials.

Degree: 2016, University of Manchester

URL: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:301532

► Computer simulation techniques for exploring the microscopic world are quickly gaining popularity as a tool to complement theoretical and experimental approaches. Molecular dynamics (MD) simulations… (more)

▼ Computer simulation techniques for exploring the microscopic world are quickly gaining popularity as a tool to complement theoretical and experimental approaches. Molecular dynamics (MD) simulations allow the motion of an N–body soft matter system to be solved using a classical mechanics description. The scope of these simulations are however limited by the available computational power, requiring the development of multiscale methods to make better use of available resources.Dual scale models are a novel form of molecular model which simultaneously feature particles at two levels of resolution. This allows a combination of atomistic and coarse-grained (CG) force fields to be used to describe the interactions between particles. By using this approach, targeted details in a molecule can be described at high resolution while other areas are treated with fewer degrees of freedom. This approach aims to allow for simulating the key features of a system at a reduced computational cost. In this thesis, two generations of a methodology for constructing dual scale models are presented and applied to various materials including polyamide, polyethene, polystyrene and octanol. Alongside a variety of well known atomistic force fields, these models all use iterative Boltzmann inversion (IBI) force fields to describe the CG interactions. In addition the algorithms and data structures for implementing dual scale MD are detailed, and expanded to include a multiple time step (MTS) scheme for optimising its peformance.Overall the IBI and atomistic force fields were compatible with each other and able to correctly reproduce the expected structural results. The first generation methodology featured bonds directly between atoms and beads, however these did not produce the correct structures. The second generation used only atomistic resolution bonds and this improved the intramolecular structures greatly for a relatively minor cost. In both the polyamide and octanol systems studied, the models were also able to properly describe the hydrogen bonding. For the CG half of the force field, it was possible to either use preexisting force field parameters or develop new parameters in situ. The resulting dynamical behaviour of the models was unpredictable and remains an open question both for CG and dual scale models.The theoretical performance of these models is faster than the atomistic counterpart because of the reduced number of pairwise interactions that must be calculated and this scaling was seen with the proposed reference implementation. The MTS scheme was successful in improving the performance with no effects on the quality of results. In summary this work has shown that dual scale models are able to correctly reproduce the structural behaviour of atomistic models at a reduced computational cost. With further steps towards making these models more accessible, they will become an exciting new option for many types of simulation. Advisors/Committee Members: SIPERSTEIN, FLOR F, Siperstein, Flor, Carbone, Paola.

Subjects/Keywords: molecular dynamics; multiscale

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

APA (6^th Edition):

Gowers, R. (2016). Developing dual-scale models for structured liquids and polymeric materials. (Doctoral Dissertation). University of Manchester. Retrieved from http://www.manchester.ac.uk/escholar/uk-ac-man-scw:301532

Chicago Manual of Style (16^th Edition):

Gowers, Richard. “Developing dual-scale models for structured liquids and polymeric materials.” 2016. Doctoral Dissertation, University of Manchester. Accessed April 15, 2021. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:301532.

MLA Handbook (7^th Edition):

Gowers, Richard. “Developing dual-scale models for structured liquids and polymeric materials.” 2016. Web. 15 Apr 2021.

Vancouver:

Gowers R. Developing dual-scale models for structured liquids and polymeric materials. [Internet] [Doctoral dissertation]. University of Manchester; 2016. [cited 2021 Apr 15]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:301532.

Council of Science Editors:

Gowers R. Developing dual-scale models for structured liquids and polymeric materials. [Doctoral Dissertation]. University of Manchester; 2016. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:301532

Cornell University

20. Pochodylo, Amy. Metal Complexation By Phytochelatins And Microcystins: A Molecular Dynamics Study.

Degree: M.S., Environmental Toxicology, Environmental Toxicology, 2014, Cornell University

URL: http://hdl.handle.net/1813/37018

► A better understanding of the metal-peptide complexes formed by phytochelatins and microcystins is necessary to understand the role of these peptides in algal cells and… (more)

Subjects/Keywords: microcystins; molecular dynamics

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APA (6^th Edition):

Pochodylo, A. (2014). Metal Complexation By Phytochelatins And Microcystins: A Molecular Dynamics Study. (Masters Thesis). Cornell University. Retrieved from http://hdl.handle.net/1813/37018

Chicago Manual of Style (16^th Edition):

Pochodylo, Amy. “Metal Complexation By Phytochelatins And Microcystins: A Molecular Dynamics Study.” 2014. Masters Thesis, Cornell University. Accessed April 15, 2021. http://hdl.handle.net/1813/37018.

MLA Handbook (7^th Edition):

Pochodylo, Amy. “Metal Complexation By Phytochelatins And Microcystins: A Molecular Dynamics Study.” 2014. Web. 15 Apr 2021.

Vancouver:

Pochodylo A. Metal Complexation By Phytochelatins And Microcystins: A Molecular Dynamics Study. [Internet] [Masters thesis]. Cornell University; 2014. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/1813/37018.

Council of Science Editors:

Pochodylo A. Metal Complexation By Phytochelatins And Microcystins: A Molecular Dynamics Study. [Masters Thesis]. Cornell University; 2014. Available from: http://hdl.handle.net/1813/37018

McMaster University

21. Saidi, Peyman. Simulation Based Study of Solidification in Aluminum-Silicon System.

Degree: PhD, 2015, McMaster University

URL: http://hdl.handle.net/11375/18358

►

Using molecular dynamics (MD) and boundary element method (BEM), different aspects of solidification in the aluminum silicon system are studied. The angular embedding atom model… (more)

▼

Using molecular dynamics (MD) and boundary element method (BEM), different aspects of solidification in the aluminum silicon system are studied. The angular embedding atom model (AEAM) was implemented on LAMMPS, and the necessary potentials are developed. Firstly, a modified version of the Stillinger-Weber (SW) interatomic potential for pure Si is proposed. The advantage of this potential is that, in contrast to the original SW form, the modified version allows one to grow diamond cubic crystal structures from the melt at high temperatures. Additionally, an Al-Si binary potential of the AEAM type is able to accurately predict the experimental enthalpy of mixing. It is also able to predict an Al-Si phase diagram with a eutectic concentration for the liquid that agrees with experiment within 4 at% and a eutectic temperature that differs from experiment by only 13 K. Considering the importance of step mobility and step free energy on the solidification growth rate, chapters 3 and 4 are devoted to calculation of these concepts using MD simulations. In chapter 3 the step mobility, which is the proportionality constant between the velocity and driving force, was determined for the alloy with melt composition of Al-90%Si as a function of temperature and composition. It was found that mobility decreases fairly rapidly with the addition of Al solute. Also, from the variation with temperature, it appears the mobility is proportional to the interdiffusion coefficient in the liquid. It is observed that for the Al-60%Si alloy diffusion-controlled growth is the dominant scenario, even for a few degrees of undercooling. In chapter 4 equilibrium molecular dynamics (MD) simulations and the capillaryfluctuations method (CFM) are employed to calculate crystal-melt step free energies at three different melt compositions. Anisotropy of steps are investigated by setting up the systems with different crystal orientations of steps on the high-symmetry interface plane, (111) in this case. A complete isotropy of step free energy is observed for Al-60%Si and Al-90%Si alloying systems, while CFM failed in determining step free energy in Al-30%Si due to lack of step roughness. In chapter 5 the BEM is utilized to numerically compute the concentration profile in a fluid phase in contact with an infinite array of equally spaced surface steps. In addition, under the assumption that step motion is controlled by diffusion through the fluid phase, the growth rate is computed and the effect of step spacing, supersaturation and boundary layer width is studied. BEM calculations were also used to study the phenomenon of step bunching during crystal growth and it is found that, in the absence of elastic strain energy, a sufficiently large perturbation in the position of a step from its regular spacing will lead to a step bunching instability.

Thesis

Doctor of Philosophy (PhD)

Advisors/Committee Members: Hoyt, J. Jeffrey, Materials Science and Engineering.

Subjects/Keywords: Molecular Dynamics; Solidification

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APA (6^th Edition):

Saidi, P. (2015). Simulation Based Study of Solidification in Aluminum-Silicon System. (Doctoral Dissertation). McMaster University. Retrieved from http://hdl.handle.net/11375/18358

Chicago Manual of Style (16^th Edition):

Saidi, Peyman. “Simulation Based Study of Solidification in Aluminum-Silicon System.” 2015. Doctoral Dissertation, McMaster University. Accessed April 15, 2021. http://hdl.handle.net/11375/18358.

MLA Handbook (7^th Edition):

Saidi, Peyman. “Simulation Based Study of Solidification in Aluminum-Silicon System.” 2015. Web. 15 Apr 2021.

Vancouver:

Saidi P. Simulation Based Study of Solidification in Aluminum-Silicon System. [Internet] [Doctoral dissertation]. McMaster University; 2015. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/11375/18358.

Council of Science Editors:

Saidi P. Simulation Based Study of Solidification in Aluminum-Silicon System. [Doctoral Dissertation]. McMaster University; 2015. Available from: http://hdl.handle.net/11375/18358

22. Bao, Jie. Ultrafast Photoelectron Spectroscopy and Mass Spectrometry as Probes for Structural Dynamics of Highly Excited Large Molecular Systems.

Degree: PhD, Chemistry, 2011, Brown University

URL: https://repository.library.brown.edu/studio/item/bdr:11189/

► Understanding the molecular structural dynamics of highly excited, large molecules on various dynamics levels has been a challenge for both experimentalists and theorists. We approach… (more)

Subjects/Keywords: Ultrafast Molecular Dynamics

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APA (6^th Edition):

Bao, J. (2011). Ultrafast Photoelectron Spectroscopy and Mass Spectrometry as Probes for Structural Dynamics of Highly Excited Large Molecular Systems. (Doctoral Dissertation). Brown University. Retrieved from https://repository.library.brown.edu/studio/item/bdr:11189/

Chicago Manual of Style (16^th Edition):

Bao, Jie. “Ultrafast Photoelectron Spectroscopy and Mass Spectrometry as Probes for Structural Dynamics of Highly Excited Large Molecular Systems.” 2011. Doctoral Dissertation, Brown University. Accessed April 15, 2021. https://repository.library.brown.edu/studio/item/bdr:11189/.

MLA Handbook (7^th Edition):

Bao, Jie. “Ultrafast Photoelectron Spectroscopy and Mass Spectrometry as Probes for Structural Dynamics of Highly Excited Large Molecular Systems.” 2011. Web. 15 Apr 2021.

Vancouver:

Bao J. Ultrafast Photoelectron Spectroscopy and Mass Spectrometry as Probes for Structural Dynamics of Highly Excited Large Molecular Systems. [Internet] [Doctoral dissertation]. Brown University; 2011. [cited 2021 Apr 15]. Available from: https://repository.library.brown.edu/studio/item/bdr:11189/.

Council of Science Editors:

Bao J. Ultrafast Photoelectron Spectroscopy and Mass Spectrometry as Probes for Structural Dynamics of Highly Excited Large Molecular Systems. [Doctoral Dissertation]. Brown University; 2011. Available from: https://repository.library.brown.edu/studio/item/bdr:11189/

23. Raviprasad, Muniyamuthu. Influence of Molecular Interactions on Elastic Properties and Oxygen Diffusion in PolyButylene Terephthalate Polymer: A Molecular Dynamics Study.

Degree: 2012, North Dakota State University

URL: http://hdl.handle.net/10365/26732

► In most barrier applications, both mechanical and diffusion properties of the material are important. In this thesis the evaluation of molecular mechanisms responsible for the… (more)

Subjects/Keywords: Polybutenes; Molecular dynamics

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APA (6^th Edition):

Raviprasad, M. (2012). Influence of Molecular Interactions on Elastic Properties and Oxygen Diffusion in PolyButylene Terephthalate Polymer: A Molecular Dynamics Study. (Thesis). North Dakota State University. Retrieved from http://hdl.handle.net/10365/26732

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Raviprasad, Muniyamuthu. “Influence of Molecular Interactions on Elastic Properties and Oxygen Diffusion in PolyButylene Terephthalate Polymer: A Molecular Dynamics Study.” 2012. Thesis, North Dakota State University. Accessed April 15, 2021. http://hdl.handle.net/10365/26732.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Raviprasad, Muniyamuthu. “Influence of Molecular Interactions on Elastic Properties and Oxygen Diffusion in PolyButylene Terephthalate Polymer: A Molecular Dynamics Study.” 2012. Web. 15 Apr 2021.

Vancouver:

Raviprasad M. Influence of Molecular Interactions on Elastic Properties and Oxygen Diffusion in PolyButylene Terephthalate Polymer: A Molecular Dynamics Study. [Internet] [Thesis]. North Dakota State University; 2012. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/10365/26732.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Raviprasad M. Influence of Molecular Interactions on Elastic Properties and Oxygen Diffusion in PolyButylene Terephthalate Polymer: A Molecular Dynamics Study. [Thesis]. North Dakota State University; 2012. Available from: http://hdl.handle.net/10365/26732

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Victoria University of Wellington

24. Mahelona, Keoni Kealoha. Molecular Dynamics: A Study on Slip, Drops, and Graphene.

Degree: 2011, Victoria University of Wellington

URL: http://hdl.handle.net/10063/1975

► Molecular dynamics (MD) is a computational tool used to study physical systems by modeling the atomic-scale interactions between atoms. MD can accurately predict the properties… (more)

▼ Molecular dynamics (MD) is a computational tool used to study physical systems by modeling the atomic-scale interactions between atoms. MD can accurately predict the properties of materials where models are well developed. For new materials, models may be in their early stages and may lack the ability to produce accurate results; however, MD can still provide insight into the physical properties of these new materials. This thesis will use MD to study two different systems. First, the Lennard-Jones (L-J) liquid is used to study how the intrinsic slip lengths of atomic sized surfaces add to produce an effective slip of a larger surface made up of these atomic constituents. The results show that the effective slip of a surface is dominated by its smallest slip, and these results show good agreement with a theory that predicts effective slip given the intrinsic slip and roughness of a surface. The L-J model is also used to investigate the rolling and sliding motion of viscous drops on super-hydrophobic surfaces. The effects of drop size, slip length, and gravity on drop velocities are investigated, and a model that predicts drop speed given the characteristics of a drop and a surface is proposed. The model shows good agreement with simulation results, especially for certain regimes. Second, graphene is studied with MD using various atomistic models. The energies of layers of graphene are reproduced using an Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential, and the energies required to exfoliate graphene from crystal graphite and nickel nano-particles are calculated. The calculations from MD show good agreement with literature and experiment, and these results demonstrate how simple models in MD can produce useful results to aid research and experiment. Finally, the formation of nano-bubbles in graphene grown on platinum is studied using the AIREBO and L-J potentials. The basic formation of graphene nano-bubbles is demonstrated by compressing the edges of graphene flakes. The simulations highlight the importance of proper boundary conditions, such as atom pinning, in order to produce tall, smooth nano-bubbles. The results also suggest that accurate models will be required to effectively demonstrate bubble formation. Advisors/Committee Members: Hendy, Shaun.

Subjects/Keywords: Molecular dynamics; Liquids

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

APA (6^th Edition):

Mahelona, K. K. (2011). Molecular Dynamics: A Study on Slip, Drops, and Graphene. (Masters Thesis). Victoria University of Wellington. Retrieved from http://hdl.handle.net/10063/1975

Chicago Manual of Style (16^th Edition):

Mahelona, Keoni Kealoha. “Molecular Dynamics: A Study on Slip, Drops, and Graphene.” 2011. Masters Thesis, Victoria University of Wellington. Accessed April 15, 2021. http://hdl.handle.net/10063/1975.

MLA Handbook (7^th Edition):

Mahelona, Keoni Kealoha. “Molecular Dynamics: A Study on Slip, Drops, and Graphene.” 2011. Web. 15 Apr 2021.

Vancouver:

Mahelona KK. Molecular Dynamics: A Study on Slip, Drops, and Graphene. [Internet] [Masters thesis]. Victoria University of Wellington; 2011. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/10063/1975.

Council of Science Editors:

Mahelona KK. Molecular Dynamics: A Study on Slip, Drops, and Graphene. [Masters Thesis]. Victoria University of Wellington; 2011. Available from: http://hdl.handle.net/10063/1975

University of Oklahoma

25. Konatham, Deepthi. Equilibrium and Transport Properties of Systems Containing Graphene Sheets (-Oil Nanocomposites and Membranes) from Molecular Dynamics Simulations.

Degree: PhD, 2014, University of Oklahoma

URL: http://hdl.handle.net/11244/13876

► In the second part of the thesis umbrella sampling simulations were employed to study the transport of water molecules and ions through the membranes incorporating… (more)

Subjects/Keywords: graphene; molecular dynamics

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

APA (6^th Edition):

Konatham, D. (2014). Equilibrium and Transport Properties of Systems Containing Graphene Sheets (-Oil Nanocomposites and Membranes) from Molecular Dynamics Simulations. (Doctoral Dissertation). University of Oklahoma. Retrieved from http://hdl.handle.net/11244/13876

Chicago Manual of Style (16^th Edition):

Konatham, Deepthi. “Equilibrium and Transport Properties of Systems Containing Graphene Sheets (-Oil Nanocomposites and Membranes) from Molecular Dynamics Simulations.” 2014. Doctoral Dissertation, University of Oklahoma. Accessed April 15, 2021. http://hdl.handle.net/11244/13876.

MLA Handbook (7^th Edition):

Konatham, Deepthi. “Equilibrium and Transport Properties of Systems Containing Graphene Sheets (-Oil Nanocomposites and Membranes) from Molecular Dynamics Simulations.” 2014. Web. 15 Apr 2021.

Vancouver:

Konatham D. Equilibrium and Transport Properties of Systems Containing Graphene Sheets (-Oil Nanocomposites and Membranes) from Molecular Dynamics Simulations. [Internet] [Doctoral dissertation]. University of Oklahoma; 2014. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/11244/13876.

Council of Science Editors:

Konatham D. Equilibrium and Transport Properties of Systems Containing Graphene Sheets (-Oil Nanocomposites and Membranes) from Molecular Dynamics Simulations. [Doctoral Dissertation]. University of Oklahoma; 2014. Available from: http://hdl.handle.net/11244/13876

Rutgers University

26. Li, Ting, 1989-. Study the interaction between hydrophilic silica surface and planar DMPC bilayers by using molecular dynamics.

Degree: MS, Chemical and Biochemical Engineering, 2016, Rutgers University

URL: https://rucore.libraries.rutgers.edu/rutgers-lib/49254/

► This work studies the interaction of lipid bilayer with hydrophilic silica surface. Main attention is paid to the dependence of the disjoining pressure Π on… (more)

Subjects/Keywords: Molecular dynamics; Silica

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APA (6^th Edition):

Li, Ting, 1. (2016). Study the interaction between hydrophilic silica surface and planar DMPC bilayers by using molecular dynamics. (Masters Thesis). Rutgers University. Retrieved from https://rucore.libraries.rutgers.edu/rutgers-lib/49254/

Chicago Manual of Style (16^th Edition):

Li, Ting, 1989-. “Study the interaction between hydrophilic silica surface and planar DMPC bilayers by using molecular dynamics.” 2016. Masters Thesis, Rutgers University. Accessed April 15, 2021. https://rucore.libraries.rutgers.edu/rutgers-lib/49254/.

MLA Handbook (7^th Edition):

Li, Ting, 1989-. “Study the interaction between hydrophilic silica surface and planar DMPC bilayers by using molecular dynamics.” 2016. Web. 15 Apr 2021.

Vancouver:

Li, Ting 1. Study the interaction between hydrophilic silica surface and planar DMPC bilayers by using molecular dynamics. [Internet] [Masters thesis]. Rutgers University; 2016. [cited 2021 Apr 15]. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/49254/.

Council of Science Editors:

Li, Ting 1. Study the interaction between hydrophilic silica surface and planar DMPC bilayers by using molecular dynamics. [Masters Thesis]. Rutgers University; 2016. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/49254/

Rutgers University

27. Whittaker, John W., 1992-. Molecular dynamics simulations of biopolymers in materials science and medicine.

Degree: MS, Computational and Integrative Biology, 2018, Rutgers University

URL: https://rucore.libraries.rutgers.edu/rutgers-lib/57089/

► Biopolymers are the molecular building blocks of the natural world and are a focal point of many areas of active research. Despite their universality, many… (more)

Subjects/Keywords: Biopolymers; Molecular dynamics

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APA (6^th Edition):

Whittaker, John W., 1. (2018). Molecular dynamics simulations of biopolymers in materials science and medicine. (Masters Thesis). Rutgers University. Retrieved from https://rucore.libraries.rutgers.edu/rutgers-lib/57089/

Chicago Manual of Style (16^th Edition):

Whittaker, John W., 1992-. “Molecular dynamics simulations of biopolymers in materials science and medicine.” 2018. Masters Thesis, Rutgers University. Accessed April 15, 2021. https://rucore.libraries.rutgers.edu/rutgers-lib/57089/.

MLA Handbook (7^th Edition):

Whittaker, John W., 1992-. “Molecular dynamics simulations of biopolymers in materials science and medicine.” 2018. Web. 15 Apr 2021.

Vancouver:

Whittaker, John W. 1. Molecular dynamics simulations of biopolymers in materials science and medicine. [Internet] [Masters thesis]. Rutgers University; 2018. [cited 2021 Apr 15]. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/57089/.

Council of Science Editors:

Whittaker, John W. 1. Molecular dynamics simulations of biopolymers in materials science and medicine. [Masters Thesis]. Rutgers University; 2018. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/57089/

28. Sanfedino, Francesco. Experimental validation of a high accuracy pointing system : Validation expérimentale d’un système de pointage de grande précision.

Degree: Docteur es, Automatique, 2019, Toulouse, ISAE

URL: http://www.theses.fr/2019ESAE0009

►

Dans la quasi-totalité des missions d'observation de la Terre requérant une grande précision de pointage, les micro-vibrations sont le principal élément dégradant les performances de… (more)

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Dans la quasi-totalité des missions d'observation de la Terre requérant une grande précision de pointage, les micro-vibrations sont le principal élément dégradant les performances de pointage. Les principales sources de micro-perturbations sont les roues et, lorsqu'il y en a, les refroidisseurs cryogéniques. D’autres sources de perturbations sont les propulseurs chimiques, les moteurs pas à pas de l'antenne solaire, les mécanismes d'entraînement,… L'objectif de cette thèse (NPI) est de concevoir et de valider un système de pointage actif de haute précision à base d’actionneurs piézoélectriques capable de rejeter les micro-vibrations au niveau d’un miroir, avec des pénalités de masse et de puissance contrôlées. Les caractéristiques attendues de ce système sont : • une grande bande passante en boucle fermée : typiquement jusqu'à 100 Hz • une faible erreur résiduelle: typiquement inférieure à 50-100 rad (ordre de grandeur approximatif) • un encombrement et une masse faibles (à quantifier au cours de la thèse) • une puissance requise minimale (à optimiser au cours de la thèse) • la modularité • une possible évolution Ce sujet est fortement pluridisciplinaire (mécanique, automatique, optique et instrumentation). Les défis scientifiques de la thèse sont : • la conception d’un système de pointage actif à bande passante élevée avec impact de masse et de volume faible et une puissance requise à minimiser • la commande robuste du système de pointage actif permettant de rejeter des micro-perturbations dont le spectre varie en fonction des phases de la mission • la tenue des performances en précision • la définition d'une méthodologie générique de conception intégrée applicable à d'autres systèmes de pointage (plusieurs degrés de liberté, ...)

On almost all high accuracy pointing Science and Earth observation missions, micro-vibrations are the major contributor to pointing performances degradations (RPE). The main sources of micro-disturbances being the wheels and, when present, the cry-coolers. Other disturbance sources may originate from chemical thrusters, antenna stepper motors, Solar Array Drive Mechanisms (SADM), antenna trimming mechanisms, or payload mechanisms set either inside the sensitive payload, or inside another payload of the same spacecraft. The objective of this NPI is to investigate and validate a high accuracy active pointing system able to reject micro-vibrations at instrument level: • large control bandwidth : typically up to 100Hz • low residual error : typically lower than 50-100nrad (rough order magnitude to be further defined in the frame of this NPI) • low mass and volume impacts • scalable • modular This subject is strongly multidisciplinary (mechanics, control theory, optics and instrumentation). The scientific challenges of the thesis are: • the design of an active pointing system with high bandwidth, low impact of mass and volume and minimized power • the robust control of the active pointing system allowing to reject micro-disturbances whose spectrum varies according to the phases of the…

Advisors/Committee Members: Pommier-Budinger, Valérie (thesis director), Alazard, Daniel (thesis director).

Subjects/Keywords: Micro-vibrations; Dynamique flexible; Contrôle rôbuste; Fusion senseurs; Microvibrations; Flexible dynamics; Robust control; Hybrid sensing

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

APA (6^th Edition):

Sanfedino, F. (2019). Experimental validation of a high accuracy pointing system : Validation expérimentale d’un système de pointage de grande précision. (Doctoral Dissertation). Toulouse, ISAE. Retrieved from http://www.theses.fr/2019ESAE0009

Chicago Manual of Style (16^th Edition):

Sanfedino, Francesco. “Experimental validation of a high accuracy pointing system : Validation expérimentale d’un système de pointage de grande précision.” 2019. Doctoral Dissertation, Toulouse, ISAE. Accessed April 15, 2021. http://www.theses.fr/2019ESAE0009.

MLA Handbook (7^th Edition):

Sanfedino, Francesco. “Experimental validation of a high accuracy pointing system : Validation expérimentale d’un système de pointage de grande précision.” 2019. Web. 15 Apr 2021.

Vancouver:

Sanfedino F. Experimental validation of a high accuracy pointing system : Validation expérimentale d’un système de pointage de grande précision. [Internet] [Doctoral dissertation]. Toulouse, ISAE; 2019. [cited 2021 Apr 15]. Available from: http://www.theses.fr/2019ESAE0009.

Council of Science Editors:

Sanfedino F. Experimental validation of a high accuracy pointing system : Validation expérimentale d’un système de pointage de grande précision. [Doctoral Dissertation]. Toulouse, ISAE; 2019. Available from: http://www.theses.fr/2019ESAE0009

Université Paris-Sud – Paris XI

29. Memari Namin, Peyman. Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling.

Degree: Docteur es, Chimie physique, 2011, Université Paris-Sud – Paris XI

URL: http://www.theses.fr/2001PA112016

►

La perméabilité aux gaz et aux liquides des matériaux polymères est une propriété qui est mise à profit dans de nombreux domaines industriels. Cette thèse… (more)

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La perméabilité aux gaz et aux liquides des matériaux polymères est une propriété qui est mise à profit dans de nombreux domaines industriels. Cette thèse est effectuée dans l'optique de mieux appréhender la problématique de l'étanchéité des conduites flexibles par les polymères. Ainsi, les perméabilités de H2S, CO2 et CH4 dans le polyéthylène (PE) ont fait l'objet d'une étude effectuée dans le contexte de cette thèse. La perméabilité est une propriété qui résulte de la solubilisation des gaz dans le polymère puis de la diffusion de ces produits à travers la matière. La solubilité, qui caractérise l’aptitude d’un gaz à pouvoir s’absorber dans le polymère, est une propriété d’équilibre, qui pourra être étudiée par les techniques de Monte Carlo. La diffusion, qui caractérise l’aptitude d’un gaz à se mouvoir plus ou moins rapidement dans le réseau polymère, sera quant à elle, étudiée par dynamique moléculaire. Au dessous de la température de fusion, le polyéthylène est à l'état semi-cristallin. Cet état est composé de régions contenant des chaînes orientées aléatoirement (régions amorphes) et des régions contenant des chaînes orientées sur un réseau (régions cristallines). La morphologie complexe des polymères semi-cristallins présente des hétérogénéités de dimensions nanométriques, ce qui est difficilement accessible par la simulation moléculaire. A fin d'étudier la solubilité et la diffusion de gaz dans le polyéthylène semi-cristallin, nous modéliserons uniquement la phase amorphe au cours de ce travail. Par contre, l’effet des régions cristallines sur la phase amorphe sera pris en compte dans la simulation par une contrainte ad-hoc.

The gas permeability through the polymers is a property that is exploited in many industrial fields. The objective of this thesis is to better understand the problem of sealing of flexible pipes with polymers. Thus, the permeability of H2S, CO2 and CH4 in polyethylene (PE) was studied during this work. Permeability is a property resulting from the dissolution of gases in the polymer and then diffusion of these products through the material. Solubility, which characterizes the ability of a gas to be absorbed in the polymer, is a property of equilibrium, which can be studied by Monte Carlo techniques. Diffusion coefficient, which characterizes the ability of a gas to move more or less rapidly into the polymer network, will in turn studied by molecular dynamics.Below the melting temperature, polyethylene is in semi-crystalline state. This state is composed of regions containing randomly oriented chains (amorphous regions) and regions containing chains oriented regularly on a network (crystalline regions). The complex morphology of semi-crystalline polymers has nanometric heterogeneities, which is not easily accessible by molecular simulation. In order to study the solubility and diffusion coefficient of gases in semi-crystalline polyethylene, we model only the amorphous phase in this work. However, the effect of crystalline regions on the amorphous phase will be taken into account in the…

Advisors/Committee Members: Rousseau, Bernard (thesis director).

Subjects/Keywords: Simulation moléculaire; Monte Carlo (méthode de simulation); Dynamique moléculaire; Solubilité; Diffusion; Polymère; Semi-cristallin; Gaz; Etanchéité; Conduites flexibles; Polyéthylène; Molecular simulation; Monte Carlo (simulatio method); Molecular dynamics; Solubility; Diffusion; Polymer; Semi-crystalline; Gas; Sealing; Flexible pipeline; Polyethylene

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APA (6^th Edition):

Memari Namin, P. (2011). Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling. (Doctoral Dissertation). Université Paris-Sud – Paris XI. Retrieved from http://www.theses.fr/2001PA112016

Chicago Manual of Style (16^th Edition):

Memari Namin, Peyman. “Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling.” 2011. Doctoral Dissertation, Université Paris-Sud – Paris XI. Accessed April 15, 2021. http://www.theses.fr/2001PA112016.

MLA Handbook (7^th Edition):

Memari Namin, Peyman. “Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling.” 2011. Web. 15 Apr 2021.

Vancouver:

Memari Namin P. Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling. [Internet] [Doctoral dissertation]. Université Paris-Sud – Paris XI; 2011. [cited 2021 Apr 15]. Available from: http://www.theses.fr/2001PA112016.

Council of Science Editors:

Memari Namin P. Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling. [Doctoral Dissertation]. Université Paris-Sud – Paris XI; 2011. Available from: http://www.theses.fr/2001PA112016

Université Paris-Sud – Paris XI

30. Memari Namin, Peyman. Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling.

Degree: Docteur es, Chimie physique, 2011, Université Paris-Sud – Paris XI

URL: http://www.theses.fr/2011PA112016

►

La perméabilité aux gaz et aux liquides des matériaux polymères est une propriété qui est mise à profit dans de nombreux domaines industriels. Cette thèse… (more)

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La perméabilité aux gaz et aux liquides des matériaux polymères est une propriété qui est mise à profit dans de nombreux domaines industriels. Cette thèse est effectuée dans l'optique de mieux appréhender la problématique de l'étanchéité des conduites flexibles par les polymères. Ainsi, les perméabilités de H2S, CO2 et CH4 dans le polyéthylène (PE) ont fait l'objet d'une étude effectuée dans le contexte de cette thèse. La perméabilité est une propriété qui résulte de la solubilisation des gaz dans le polymère puis de la diffusion de ces produits à travers la matière. La solubilité, qui caractérise l’aptitude d’un gaz à pouvoir s’absorber dans le polymère, est une propriété d’équilibre, qui pourra être étudiée par les techniques de Monte Carlo. La diffusion, qui caractérise l’aptitude d’un gaz à se mouvoir plus ou moins rapidement dans le réseau polymère, sera quant à elle, étudiée par dynamique moléculaire. Au dessous de la température de fusion, le polyéthylène est à l'état semi-cristallin. Cet état est composé de régions contenant des chaînes orientées aléatoirement (régions amorphes) et des régions contenant des chaînes orientées sur un réseau (régions cristallines). La morphologie complexe des polymères semi-cristallins présente des hétérogénéités de dimensions nanométriques, ce qui est difficilement accessible par la simulation moléculaire. A fin d'étudier la solubilité et la diffusion de gaz dans le polyéthylène semi-cristallin, nous modéliserons uniquement la phase amorphe au cours de ce travail. Par contre, l’effet des régions cristallines sur la phase amorphe sera pris en compte dans la simulation par une contrainte ad-hoc.

The gas permeability through the polymers is a property that is exploited in many industrial fields. The objective of this thesis is to better understand the problem of sealing of flexible pipes with polymers. Thus, the permeability of H2S, CO2 and CH4 in polyethylene (PE) was studied during this work. Permeability is a property resulting from the dissolution of gases in the polymer and then diffusion of these products through the material. Solubility, which characterizes the ability of a gas to be absorbed in the polymer, is a property of equilibrium, which can be studied by Monte Carlo techniques. Diffusion coefficient, which characterizes the ability of a gas to move more or less rapidly into the polymer network, will in turn studied by molecular dynamics.Below the melting temperature, polyethylene is in semi-crystalline state. This state is composed of regions containing randomly oriented chains (amorphous regions) and regions containing chains oriented regularly on a network (crystalline regions). The complex morphology of semi-crystalline polymers has nanometric heterogeneities, which is not easily accessible by molecular simulation. In order to study the solubility and diffusion coefficient of gases in semi-crystalline polyethylene, we model only the amorphous phase in this work. However, the effect of crystalline regions on the amorphous phase will be taken into account in the…

Advisors/Committee Members: Rousseau, Bernard (thesis director).

Subjects/Keywords: Simulation moléculaire; Monte Carlo (méthode de simulation); Dynamique moléculaire; Solubilité; Diffusion; Polymère; Semi-cristallin; Gaz; Etanchéité; Conduites flexibles; Polyéthylène; Molecular simulation; Monte Carlo (simulatio method); Molecular dynamics; Solubility; Diffusion; Polymer; Semi-crystalline; Gas; Sealing; Flexible pipeline; Polyethylene

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APA (6^th Edition):

Memari Namin, P. (2011). Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling. (Doctoral Dissertation). Université Paris-Sud – Paris XI. Retrieved from http://www.theses.fr/2011PA112016

Chicago Manual of Style (16^th Edition):

Memari Namin, Peyman. “Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling.” 2011. Doctoral Dissertation, Université Paris-Sud – Paris XI. Accessed April 15, 2021. http://www.theses.fr/2011PA112016.

MLA Handbook (7^th Edition):

Memari Namin, Peyman. “Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling.” 2011. Web. 15 Apr 2021.

Vancouver:

Memari Namin P. Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling. [Internet] [Doctoral dissertation]. Université Paris-Sud – Paris XI; 2011. [cited 2021 Apr 15]. Available from: http://www.theses.fr/2011PA112016.

Council of Science Editors:

Memari Namin P. Perméation des gaz dans les polymères semi-cristallins par modélisation moléculaire : Gas permeability in the semi-crystalline polymers using molecular modelling. [Doctoral Dissertation]. Université Paris-Sud – Paris XI; 2011. Available from: http://www.theses.fr/2011PA112016

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