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Dissertations / Theses on the topic 'Force field developent'

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Published: 8 June 2024

Last updated: 19 July 2025

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1

Porwal, Vishal Kumar. "Theoretical Tools to Study Solvation in Liquid and Nanoconfined Phases." Electronic Thesis or Diss., Université de Lorraine, 2022. http://www.theses.fr/2022LORR0239.

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Le confinement à l’échelle moléculaire est l’un des domaines les plus fascinants et les plus complexes en constante évolution. Une fois rationalisées, les conséquences du confinement sur la structure moléculaire et électronique des chromophores peuvent être utilisées pour affiner leurs propriétés optiques et ainsi les exploiter dans le développement de nouvelles technologies. En chimie des matériaux, démêler la nature complexe des phases nanoconfinées peut guider dans la synthèse de nouveaux composés aux propriétés polyvalentes. Ce projet est consacré au développement de stratégies computation

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2

Razavi, Seyed Mostafa. "CROSS-PLATFORM FORCE FIELD DEVELOPMENT BASED ON FORCE-SMOOTHED POTENTIAL MODELS." University of Akron / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=akron1590770530909963.

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3

DURHAM, PHILIP R. "Force Field Development for Calbindin D9k." University of Cincinnati / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1218547540.

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4

Zollars, Eric Stafford Pierce Niles A. "Force field development in protein design /." Diss., Pasadena, Calif. : Caltech, 2006. http://resolver.caltech.edu/CaltechETD:etd-06052006-155305.

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5

Li, Xinbi. "Developing and Validating a Complete Second-order Polarizable Force Field for Proteins." Digital WPI, 2015. https://digitalcommons.wpi.edu/etd-dissertations/196.

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One of the central tasks for biomolecular modeling is to develop accurate and computationally cheap methods. In this dissertation, we present the development of a brand new polarizable force fieldâ€”Polarizable Simulations with Second order Interaction Model (POSSIM) involving electrostatic polarization. The POSSIM framework combines accuracy of a polarizable force field and computational efficiency of the second-order approximation of the full-scale induced point dipole polarization formalism. POSSIM force field has been extended to include parameters for small molecules serving as models for

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6

SA, QINA. "Developing the Polarizable Force Field: Focus on Amino Acid Residues." Digital WPI, 2011. https://digitalcommons.wpi.edu/etd-theses/1010.

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"Polarizable force field has been successfully used in molecular modeling for years, especially in biological and protein simulations. In this research thesis, development of a new polarizable force field ―POSSIM (POlarizable Simulations with Second order Interaction Model) involving electrostatic polarization is described and parameters for several protein residues were produced. In this research thesis, the POSSIM force field was extended to the side chains of the following residues: lysine, glutamic acid, prontonated hisidine, phenylalanine and tryptophan. This work involved producing para

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7

Isegawa, Miho. "Development of polarizable force field with charge response kernel." 京都大学 (Kyoto University), 2009. http://hdl.handle.net/2433/126573.

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8

Jiao, Yuanfang. "The development of accurate force fields for protein simulation." Diss., Kansas State University, 2012. http://hdl.handle.net/2097/13946.

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Doctor of Philosophy<br>Department of Chemistry<br>Paul E. Smith<br>Computer simulations have provided a wealth of information concerning a wide range of systems. The precision of computer simulation results depends on the degree of sampling (time scales) achieved, while the accuracy of the results (given sufficient sampling) depends on the quality of force field used. A force field provides a description of the energy for a system of interest. Recently, we have been developing a Kirkwood Buff (KB) force field for molecular dynamics simulations of biological systems. This force field is based

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9

Morley, S. David. "The development of the COSMIC force field for biomolecular applications." Thesis, University of Nottingham, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.335404.

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10

Sharma, Ity. "Developing and validating Fuzzy-Border continuum solvation model with POlarizable Simulations Second order Interaction Model (POSSIM) force field for proteins." Digital WPI, 2015. https://digitalcommons.wpi.edu/etd-dissertations/393.

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"The accurate, fast and low cost computational tools are indispensable for studying the structure and dynamics of biological macromolecules in aqueous solution. The goal of this thesis is development and validation of continuum Fuzzy-Border (FB) solvation model to work with the Polarizable Simulations Second-order Interaction Model (POSSIM) force field for proteins developed by Professor G A Kaminski. The implicit FB model has advantages over the popularly used Poisson Boltzmann (PB) solvation model. The FB continuum model attenuates the noise and convergence issues commonly present in numeri

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11

Awati, Rohan Vivek. "Development of accurate computational methods for simulations of adsorption and diffusion in zeolites." Diss., Georgia Institute of Technology, 2016. http://hdl.handle.net/1853/54945.

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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 effect of the zeolite framework flexiblity on the single component and binary diffusion of various gases were discussed. Results indicate that for tight fitting molecules the rigid framework approximation can produce order(s) of magnitude difference in diffusivities as compared to the simulations performed with a fully flexible framework. We proposed two simple methods in which the flexible structure of a zeolite is approximated as a

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12

Sarsam, Joanne. "Development and application of atomistic force fields for ionic materials." Thesis, Imperial College London, 2013. http://hdl.handle.net/10044/1/12253.

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In the field of molecular dynamics (MD), the time evolution of a set of interacting atoms is determined by integrating their equations of motion using Newton’s Second Law. By using efficient potentials that capture the essential physics of a material, the properties of systems containing tens of thousands of atoms can be accurately modelled. This thesis describes three substantial developments in the science and simulation of ionic materials. In the opening chapters, we provide an introduction to the field of atomistic simulation, covering the theory and methods used in both classical molecula

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13

Williamson, Ricky Lawrence. "Near-field optical and shear force microscopy : instrument development, theoretical background and applications." Thesis, University of Bristol, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.296690.

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14

Mick, Jason Richard. "Force field development with GOMC, a fast new Monte Carlo molecular simulation code." Thesis, Wayne State University, 2016. http://pqdtopen.proquest.com/#viewpdf?dispub=10105010.

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<p> In this work GOMC (GPU Optimized Monte Carlo) a new fast, flexible, and free molecular Monte Carlo code for the simulation atomistic chemical systems is presented. The results of a large Lennard-Jonesium simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented <i>n</i>-6 force fields include force fields for noble gases and branched alkanes. These force fields are shown to be the most accurate LJ or n-6 force fields to date

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15

Ugarte, La Torre Diego Renato. "Force field development for performing coarse-grained molecular dynamics simulations of biological membranes." Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/265177.

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16

Shah, Premal S. Rees Douglas C. "Advances in force field development and sequence optimization methods for computational protein design /." Diss., Pasadena, Calif. : California Institute of Technology, 2005. http://resolver.caltech.edu/CaltechETD:etd-04042005-142719.

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17

Del, Frate Gianluca. "Development, validation and application of accurate molecular force fields for complex soft matter systems." Doctoral thesis, Scuola Normale Superiore, 2018. http://hdl.handle.net/11384/85815.

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18

Lee, Michael V. "Development of chemomechanical functionalization and nanografting on silicon surfaces /." Diss., CLICK HERE for online access, 2007. http://contentdm.lib.byu.edu/ETD/image/etd2023.pdf.

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19

Winger, Moritz Christoph Ludwig. "Classical molecular dynamics simulations at different levels of resolution : force field development and applications /." Zürich : ETH, 2008. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=18076.

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20

Hempel, Sascha [Verfasser]. "Force Field Development for Activity Coefficient Calculations in Aqueous Amino Acid Solutions / Sascha Hempel." München : Verlag Dr. Hut, 2015. http://d-nb.info/1069020559/34.

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21

Verma, Abhinav. "Development and application of a free energy force field for all atom protein folding." Karlsruhe : Forschungszentrum Karlsruhe, 2007. http://d-nb.info/987646559/34.

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22

McAliley, James Hodges. "Development of improved torsional potentials in classical force field descriptions of poly (lactic acid)." Connect to this title online, 2009. http://etd.lib.clemson.edu/documents/1252938067/.

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Thesis (Ph.D.) -- Clemson University, 2009.<br>Contains additional supplemental file. Title from first page of PDF file. Document formatted into pages; contains xxxv, 339 p. ; also includes graphics (chiefly col.).

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23

Verma, Abhinav [Verfasser]. "Development and application of a free energy force field for all atom protein folding / Abhinav Verma." Karlsruhe : Forschungszentrum Karlsruhe, 2007. http://d-nb.info/987646559/34.

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24

Musanur, Abrar Siraj. "Development of an empirical force field and molecular dynamics simulation of N,N'-dialkylimidazolium ionic liquids." Thesis, Stellenbosch : Stellenbosch University, 2004. http://hdl.handle.net/10019.1/53737.

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Thesis (MSc)--Stellenbosch University, 2004<br>ENGLISH ABSTRACT: In an ongoing study an empirical force field that can correctly model N,N'- dialkylimidazolium halide ionic liquids, the Imidazolium Ionic Liquid Force Field - IILFF, was developed based on experimental data obtained from the Cambridge Structural Database (CSD) and data calculated using Gaussian98. Different conformations of the isolated cations were optimised at the Hartree-Fock level using the 6-31G(d) basis set. Structural, vibrational and partial atomic charge data of the lowest energy conformation of each cation were t

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25

Shang, Guangyi. "Development of a shear force scanning near-field optical microscope for biological applications: imaging ans spectroscopy." Reims, 2004. http://www.theses.fr/2004REIMS005.

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Un microscope à champ proche optique basé sur un nouveau senseur de force fonctionnant dans le mode cisaillement a été développé. Il peut être combiné à un microspectrofluorimètre confocal laser pour des applications biologiques et utilisé dans différents modes de fonctionnement. Le mécanisme de détection des forces de cisaillement a été expérimentalement étudié. Il s'avère que l'origine principale de ce mécanisme est le contact intermittent de la sonde avec la surface de l'échantillon qui permet de contrôler la distance pointe-surface. Les paramètres expérimentaux concernant l'imagerie ainsi

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26

Kraska, Jenna M., Ann Marie Swisher, Michael W. Ramsey, et al. "Relationship of Peak Isometric Strength to Rate of Force Development Among Collegiate Track and Field Athletes." Digital Commons @ East Tennessee State University, 2008. https://dc.etsu.edu/etsu-works/4096.

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Explosive strength, a function of rate of force development (RFD), is a primary determinant for the amount of peak force that can be produced in critical sport performance time periods ( e.g. foot contact time). Evidence indicates that maximum strength and RFD are correlated. However, the characteristics of this relationship are not well established among athletes. This study examined the relationship of peak isometric force (IPF) and RFD from a mid-thigh pull, among male and female track and field athletes. Athletes were 12 sprinters (S), 10 jumpers (JP) and 12 cross-country runners (XC). For

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27

Naseem-Khan, Sehr. "Development of a polarizable ab initio force field : From separability of intermolecular interactions to condensed phase properties." Thesis, Sorbonne université, 2018. http://www.theses.fr/2018SORUS564.

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Grâce aux récents progrès de l’informatique, il devient alors possible d’utiliser des champs de forces polarisables sophistiqués tel que SIBFA. En effet, le potentiel intermoléculaire SIBFA et ses gradients sont désormais implémentés dans le code Tinker-HP. La calibration initiale de SIBFA est basée sur la méthode RVS, une méthode de décomposition de l’énergie seulement accessible au niveau Hartree-Fock. Ainsi, les objectifs de ce travail sont double : i) choisir une nouvelle méthode référence de décomposition de l’énergie afin d’obtenir les paramètres de SIBFA au niveau corrélé ; ii) réaliser

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28

Razavi, Seyed Mostafa. "OPTIMIZATION OF A TRANSFERABLE SHIFTED FORCE FIELD FOR INTERFACES AND INHOMOGENEOUS FLUIDS USING THERMODYNAMIC INTEGRATION." University of Akron / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1481881698375321.

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29

Konrad, Manuel [Verfasser], and W. [Akademischer Betreuer] Wenzel. "Development and application of force fields for molecular simulations / Manuel Konrad ; Betreuer: W. Wenzel." Karlsruhe : KIT-Bibliothek, 2021. http://d-nb.info/1238147887/34.

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30

Gee, Moon Bae. "Computer simulation and theory of amino acid interactions in solution." Diss., Manhattan, Kan. : Kansas State University, 2010. http://hdl.handle.net/2097/4272.

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31

Waibel, Christian [Verfasser], and Joachim [Akademischer Betreuer] Groß. "Development of a polarizable transferable force field for vapor-liquid equilibria calculations / Christian Waibel ; Betreuer: Joachim Groß." Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2019. http://d-nb.info/1199397695/34.

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32

Webb, Benjamin M. "Development of polarizable force fields and hybrid QM/MM methods for the study of reaction mechanisms." Thesis, University of Oxford, 2003. http://ora.ox.ac.uk/objects/uuid:5bf68dc6-0d39-464e-b145-16e255b043c4.

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Computational chemists have successfully simulated many systems by applying the principles of quantum mechanics, while approximate molecular mechanical models have seen great utility in problems of biochemical interest. In recent years, a number of methods have been developed to combine the advantages of both techniques. In this study the so-called QM/MM method is developed and applied to the determination of the free energy of a simple Menshutkin S<sub>N</sub>2 chemical reaction. This is an extremely demanding process, well beyond the computational capacity of an average workstation, and thus

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33

Wu, Xiaojing. "Contribution to the Development of Advanced Approaches for Electron and Molecular Dynamics Simulations in Extended Biomolecules." Thesis, Université Paris-Saclay (ComUE), 2018. http://www.theses.fr/2018SACLS252/document.

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Cette thèse porte sur deux projets visant au développement de nouvelles approches pour simuler les dynamiques moléculaire et électronique avec application à des biomolécules étendues. Dans la première partie nous cherchons à améliorer significativement la précision des simulations des propriétés rédox des protéines. Dans ce contexte, l'objectif est de recourir à de champ de force reposant sur une description multipolaire des interactions électrostatiques (AMOEBA) pour estimer les potentiels redox d'hémoprotéines. Nous avons dérivé des paramètres pour AMOEBA afin de décrire précisément les inte

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34

Mngadi, Vela. "Development of a force field with condensed phase consistent charges for N,N' - dialkylimidazolium room temperature ionic liquids." Master's thesis, University of Cape Town, 2015. http://hdl.handle.net/11427/20001.

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Most force field models for Room temperature ionic liquids cannot properly elucidate statics and dynamics. It is in this context that we set to assess the most efficient way to model RTILs while maintaining the integrity of the liquids statics and dynamics. The development approach begins with the investigation of the effects that the linear scaling of partial atomic charges on nonpolarisable force fields from a reference potential has on the structure and dynamics of the room temperature ionic liquids (RTILs) 1-butyl-3-methylimidazolium tetraflouroborate [C4MIM][BF4] and 1-butyl-3-methylimida

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Govind, Rajan Ananth. "Atomistic modeling and simulations of 2D materials : chemical vapor deposition, nanoporous defects, force-field development, wetting, and friction." Thesis, Massachusetts Institute of Technology, 2019. https://hdl.handle.net/1721.1/121706.

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This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.<br>Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2019<br>Cataloged from student-submitted PDF version of thesis.<br>Includes bibliographical references.<br>Two-dimensional (2D) materials, such as, graphene, transition metal dichalcogenides (TMDs) (e.g., molybdenum disulfide (MoS₂)), and hexagonal boron nitride (hBN), have recently received considerable attention, due to their layer-number-dependent optoele

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36

Zhang, Hao. "Model development and stability analysis for a turbocharger rotor system under multi-field coupled forces." Thesis, University of Huddersfield, 2012. http://eprints.hud.ac.uk/id/eprint/15019/.

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Automotive turbochargers have been widely applied in vehicles in order to increase the power output of internal combustion engines by increasing the air to fuel ratio entering the piston cylinders. Turbochargers use the exhaust flow to spin a turbine at speeds of up to 140,000 r/min. Under such extreme working conditions, even a weak vibration can lead to the bearing failure and the whole turbocharger destroyed. In order to guarantee a safe operation, it is necessary to carry out a theoretical research on the dynamics performance of turbochargers. Therefore, the primary objective of this resea

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Aktosun, Erdem. "Identification of hydrodynamic forces developed by flapping fins in a watercraft propulsion flow field." ScholarWorks@UNO, 2014. http://scholarworks.uno.edu/td/1900.

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In this work, the data analysis of oscillating flapping fins is conducted for mathematical model. Data points of heave and surge force obtained by the CFD (Computational Fluid Dynamics) for different geometrical kinds of flapping fins. The fin undergoes a combination of vertical and angular oscillatory motion, while travelling at constant forward speed. The surge thrust and heave lift are generated by the combined motion of the flapping fins, especially due to the carrier vehicle’s heave and pitch motion will be investigated to acquire system identification with CFD data available while the fi

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38

Kraska, Jenna M., Ann M. Kinser, Corey B. Whitted, et al. "Relationship of Isometric Peak Force and Rate of Force Development to Coaches Rank, Agility, and Agility Endurance Charactristics Among Female American Collegiate Football (Soccer) Players." Digital Commons @ East Tennessee State University, 2007. https://dc.etsu.edu/etsu-works/4097.

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Kulkarni, Ambarish R. "Multiscale modeling of nanoporous materials for adsorptive separations." Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/53053.

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The detrimental effects of rising CO₂ levels on the global climate have made carbon abatement technologies one of the most widely researched areas of recent times. In this thesis, we first present a techno-economic analysis of a novel approach to directly capture CO₂ from air (Air Capture) using highly selective adsorbents. Our process modeling calculations suggest that the monetary cost of Air Capture can be reduced significantly by identifying adsorbents that have high capacities and optimum heats of adsorption. The search for the best performing material is not limited to Air Capture, but i

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Painter, Keith B., G. Gregory Haff, Michael W. Ramsey, et al. "Strength Gains: Block Vs DUP Weight-Training among Track and Field Athletes." Digital Commons @ East Tennessee State University, 2012. https://dc.etsu.edu/etsu-works/4132.

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Recently, the comparison of “periodized” strength training methods has been a focus of both exercise and sport science. Daily undulating periodization (DUP), using daily alterations in repetitions, has been developed and touted as a superior method of training, while block forms of programming for periodization have been questioned. Therefore, the purpose of this study is to compare block to DUP in Division I track and field athletes. Thirty-one athletes were assigned to either a 10-wk block or DUP training group in which sex, year, and event were matched. Over the course of the study, there w

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Keller, Michel. "Development of a multi-scale approach using chemical kinetics and reactive force field molecular dynamics to model soot formation and oxidation." Thesis, Institut polytechnique de Paris, 2019. http://www.theses.fr/2019IPPAE005.

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La présente étude décrit la mise au point d'une approche multi-échelles pour la modélisation des processus pendant la formation et l'oxydation précoce de la suie. Pour ce faire, des calculs cinétiques détaillés et macroscopiques en phase gazeuse sont utilisés, à l'aide de Chemkin, pour modéliser la combustion dans un réacteur fermé hétérogène dans des conditions diverses. Afin d'étudier l'impact de la température, du mélange de carburant et du rapport d'équivalence, une gamme de ces trois paramètres a été analysée. A partir des résultats des calculs de cinétique de réaction, des molécules pert

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Jämbeck, Joakim P. M. "Computer Simulations of Heterogenous Biomembranes." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-101297.

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Molecular modeling has come a long way during the past decades and in the current thesis modeling of biological membranes is the focus. The main method of choice has been classical Molecular Dynamics simulations and for this technique a model Hamiltonian, or force field (FF), has been developed for lipids to be used for biological membranes. Further, ways of more accurately simulate the interactions between solutes and membranes have been investigated. A FF coined Slipids was developed and validated against a range of experimental data (Papers I-III). Several structural properties such as area

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Swisher, Anna Meisinger. "Anthropometric, Strength, and Power Determinants of Throwing Performance in Collegiate Throwers." Digital Commons @ East Tennessee State University, 2009. https://dc.etsu.edu/etd/1866.

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The purpose of this study was to identify the anthropometric, strength, and power characteristics that best predict throwing performance. Seventeen male D-I throwers (age = 19.1 ± 1.2 y; body mass = 115.1 ± 15.3 kg; height = 1.85 ± 0.06 m) were assessed for maximum strength and power. A five variable linear regression (r = 0.94, r2 = 0.88, F(5,11) = 15.89, p < 0.001, SEE = 0.68) explained 88% of the variation in shot put (SP) performance. A five variable linear regression (r = 0.91, r2 = 0.83, F(5,11) = 10.509, p = 0.001, SEE = 1.18) explained 83% of the variation in weight throw (WT) performa

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Lobanova, Olga. "Development of coarse-grained force fields from a molecular based equation of state for thermodynamic and structural properties of complex fluids." Thesis, Imperial College London, 2014. http://hdl.handle.net/10044/1/26139.

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In spite of the vast array of modelling techniques and force fields available, the study of the phase behaviour, structure, microstructure, and dynamics of mixtures remains a challenging task. A systematic coarse-graining (CG) methodology is employed in this thesis involving the parameterisation of force fields using a top-down approach, by effectively describing a large number of target macroscopic thermodynamic states with a rigorous molecular-based equation of state. A recent incarnation of the Statistical Associating Fluid Theory (SAFT-gamma) is used. The underlying force field is based on

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Swisher, Ann Marie, Jenna M. Kraska, Michael W. Ramsey, et al. "The Relationship of Peak Isometric Strength to Peak Aerobic Power and 3000 M Performance in Cross-country Runners." Digital Commons @ East Tennessee State University, 2008. https://dc.etsu.edu/etsu-works/4095.

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Certain variables: peak aerobic power (PAP), running economy, and lactate threshold, act as limiting factors for endurance running. However, all of the mechanisms underlying high-level endurance running are not completely clear. Alterations in maximum and explosive strength P27 have been shown to effect positive changes in endurance performance, likely by altering P28 running economy. If strength related factors affect running economy, then this should be evident in the running performance of long-distance runners and perhaps PAP. The purpose of this study was to examine the relationships betw

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Ansorg, Kay [Verfasser], and Bernd [Gutachter] Engels. "Development of Accurate Physically Grounded Force Fields for Intermolecular Cation-$\pi$ Interactions based on SAPT Energy Decomposition Analysis and Computational Investigation of Covalent Irreversible Vinyl Sulfone-based Protease Inhibitors / Kay Ansorg. Gutachter: Bernd Engels." Würzburg : Universität Würzburg, 2016. http://d-nb.info/111204101X/34.

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Parot, Jeremie. "Développement méthodologique du fractionnement par couplage flux / force (AF4) et spectroscopie optique pour l'étude de la matière organique dissoute aquatique : application aux estuaires de Seine et de Gironde." Thesis, Bordeaux, 2016. http://www.theses.fr/2016BORD0363/document.

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La matière organique dissoute (MOD) est constituée d’un mélange hétérogène et complexe de molécules. Elle intervient dans de nombreux processus physiques, biologiques et chimiques dans les milieux aquatiques, et notamment dans les grands cycles biogéochimiques ou le transport et la biodisponibilité des contaminants.Ainsi un des enjeux actuels de nombreux domaines de recherche (chimie, écologie, océanographie) est de mieux comprendre et caractériser la MOD dans l’environnement. Dans ce contexte-là, l’objectif de ces travaux a été le développement d’une méthodologie analytique pour l’analyse et

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Drechsel, Nils Jan Daniel 1980. "Development of a multiscale protocol for the study of energetics of protein dymanics." Doctoral thesis, Universitat Pompeu Fabra, 2013. http://hdl.handle.net/10803/125071.

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Multiscale Molecular Dynamics is a popular trend in the field of computational chemistry and physics. Coarse-grained force-fields have been around for years, and used independently, but used cooperatively with all-atom force-fields combines their advantages and cancels their disadvantages. This seems to be the case, however, only when they are both compatible. In this thesis, a Multiscale Molecular Dynamics Protocol is introduced, based on earlier work by Benjamin Messer, Z. Fan, Arieh Warshel, and in other parts by Christopher Fennel and Ken Dill. The protocol consists of the following tool-s

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Bhatti, Asif Iqbal. "Calculs ab-initio et simulations atomistiques des propriétés thermodynamiques et cinétiques de complexes de métaux de transition utilisés comme batteries." Thesis, Université Grenoble Alpes (ComUE), 2018. http://www.theses.fr/2018GREAI092/document.

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Abstract:

Ce travail théorique vise à étudier, via les méthodes Premiers Principes, les propriétés des complexes de métaux de transitions, left[Mleft(dmbpyright)_{3}right]^{n+}nCi^{-} pour un usage en batterie. Pour cette étude ab-initio, les composés mono et bi-nucléaires ont été retenus. La pertinance de notre modélisation a été validée sur les composés mononucléaires. Nous nous sommes interessé au complexes de Fe, Ru et Cu pour lesquels une validation expérimentale était possible. Notre étude a principalement consisté à faire varier les degrés de liberté que nous possédons pour optimiser le voltage e

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Beckstein, Pascal. "Methodenentwicklung zur Simulation von Strömungen mit freier Oberfläche unter dem Einfluss elektromagnetischer Wechselfelder." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2018. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-232474.

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Abstract:

Im Bereich der industriellen Metallurgie und Kristallzüchtung treten bei zahlreichen Anwendungen, wo magnetische Wechselfelder zur induktiven Beeinflussung von leitfähigen Werkstoffen eingesetzt werden, auch Strömungen mit freier Oberfläche auf. Das Anwendungsspektrum reicht dabei vom einfachen Aufschmelzen eines Metalls in einem offenen Tiegel bis hin zur vollständigen Levitation. Auch der sogenannte RGS-Prozess, ein substratbasiertes Kristallisationsverfahren zur Herstellung siliziumbasierter Dünnschichtmaterialien, ist dafür ein Beispiel. Um bei solchen Prozessen die Interaktion von Magnetf

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