Teses / dissertações sobre o tema "Force field developent"
Crie uma referência precisa em APA, MLA, Chicago, Harvard, e outros estilos
Veja os 50 melhores trabalhos (teses / dissertações) para estudos sobre o assunto "Force field developent".
Ao lado de cada fonte na lista de referências, há um botão "Adicionar à bibliografia". Clique e geraremos automaticamente a citação bibliográfica do trabalho escolhido no estilo de citação de que você precisa: APA, MLA, Harvard, Chicago, Vancouver, etc.
Você também pode baixar o texto completo da publicação científica em formato .pdf e ler o resumo do trabalho online se estiver presente nos metadados.
Veja as teses / dissertações das mais diversas áreas científicas e compile uma bibliografia correta.
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.
Texto completo da fonteConfinement on a molecular scale is one of the most fascinating and complexfields in continuous progress. Once rationalized, the consequences of confinement on themolecular and electronic structure of chromophores can be used to fine-tune their optical properties and thus exploit them in the development of photochemical technologies. In material chemistry, untangling the complex nature of nanoconfined phases can help provide essential knowledge to fine-tune the synthesis of new compounds with versatile properties. This project is devoted to the development of ad hoc computational strategies to achieve a molecular interpretation of the impact of the environment on the conformational, vibrational, and optical properties of organic molecules. In collaboration with an experimental group, we analyzed the behavior of organic anions confined in the interlayer of clay like materials. Focusing on the evolution of the carboxylate bands with increasing hydration, we characterized the changes in the binding modes of the anion by using classical molecular dynamics simulations. The second part of the project, carried out with Italian collaborators, is based on an integrated multilevel approach providing a sophisticated force field for 2,2’-bipyridine-3,3’-diol. This molecule undergoes excited state intramolecular proton transfer, and experimental data point to a fine sensitivity of its properties to a nanoconfined environment. Our study of the potential energy surface and the absorption spectrum in water using a sequential classical-quantum mechanical approach brought significant progress in the characterization of the tautomeric equilibria and their effect on the optical properties of the chromophore
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.
Texto completo da fonteDURHAM, PHILIP R. "Force Field Development for Calbindin D9k". University of Cincinnati / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1218547540.
Texto completo da fonteZollars, Eric Stafford Pierce Niles A. "Force field development in protein design /". Diss., Pasadena, Calif. : Caltech, 2006. http://resolver.caltech.edu/CaltechETD:etd-06052006-155305.
Texto completo da fonteLi, Xinbi. "Developing and Validating a Complete Second-order Polarizable Force Field for Proteins". Digital WPI, 2015. https://digitalcommons.wpi.edu/etd-dissertations/196.
Texto completo da fonteSA, QINA. "Developing the Polarizable Force Field: Focus on Amino Acid Residues". Digital WPI, 2011. https://digitalcommons.wpi.edu/etd-theses/1010.
Texto completo da fonteIsegawa, Miho. "Development of polarizable force field with charge response kernel". 京都大学 (Kyoto University), 2009. http://hdl.handle.net/2433/126573.
Texto completo da fonteJiao, Yuanfang. "The development of accurate force fields for protein simulation". Diss., Kansas State University, 2012. http://hdl.handle.net/2097/13946.
Texto completo da fonteDepartment of Chemistry
Paul E. Smith
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 on the KB Theory of solutions, emphasizing the accurate description of intermolecular interactions, and reasonably reproducing a range of other physical properties from experiment. In this approach simulation results in terms of KB integrals can be directly compared with experimental data through a KB analysis of the solution properties. The approach therefore provides a simple and clear method to test the capability of a force field. Here we firstly studied a series of alcohol-water mixtures in an attempt to validate the transferability and additivity of the force field. A general fluctuation theory was applied to investigate the properties of these systems, and to compare with computer simulation results. The possible effects of cosolvents on peptides and proteins were then investigated using N-methylacetamide as model for the peptide backbone and urea as cosolvent. A possible explanation for the urea denaturation of protein structure was provided using a thermodynamics point of view involving transfer free energies and preferential interactions obtained from the KB integrals. Finally, potentials for protein backbone and sidechain torsions were developed by fitting to quantum mechanical calculations and NMR data. Simulations of a variety of peptides and proteins in aqueous solutions were then performed to demonstrate the overall reliability of the force field.
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.
Texto completo da fonteSharma, 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.
Texto completo da fonteAwati, 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.
Texto completo da fonteSarsam, Joanne. "Development and application of atomistic force fields for ionic materials". Thesis, Imperial College London, 2013. http://hdl.handle.net/10044/1/12253.
Texto completo da fonteWilliamson, 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.
Texto completo da fonteMick, 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.
Texto completo da fonteIn 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 n-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 for these compounds, capable of reproducing pure fluid behavior and binary mixture behavior to a high degree of accuracy.
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.
Texto completo da fonteShah, 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.
Texto completo da fonteDel, 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.
Texto completo da fonteLee, 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.
Texto completo da fonteWinger, 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.
Texto completo da fonteHempel, 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.
Texto completo da fonteVerma, 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.
Texto completo da fonteMcAliley, 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/.
Texto completo da fonteContains additional supplemental file. Title from first page of PDF file. Document formatted into pages; contains xxxv, 339 p. ; also includes graphics (chiefly col.).
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.
Texto completo da fonteMusanur, 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.
Texto completo da fonteENGLISH 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 taken as observables during optimisation of the force field parameters. Initial parameters of the IILFF were taken from existing force fields and were optimised using the above mentioned data. The IILFF was used to minimise isolated cations as well as crystals. These results were successfully tested against isolated cations minimised using Gaussian98 and the experimental crystals. Finally, the melting process of the 1,3-dimethylimidazolium chloride crystal was studied using an NPT ensemble starting from an ordered crystal cell and increasing the simulation temperature beyond the experimental melting temperature. The IILFF was then used to calculate the potential energy of the system.
AFRIKAANSE OPSOMMING: In 'n voortgaande studie om 'n empiriese kragveld te bou wat N,N' -dialkielimidasoliumhalied ioniese vloeistowwe korrek kan modelleer is die Imidasolium Ioniese Vloeistof Kragveld (nVK) ontwikkel. Die kragveld is ontwikkel gebasseer op eksperimentele data verkry uit die Cambridge Strukturele Databasis (CSD) asook uit data vanaf Gaussian98 berekeninge. Verskillende konformasies van die geïsoleerde katione is geoptimiseer deur middel van Hartree Fock 6-31G(d) berekeninge. Strukturele data, asook vibrasies en gedeeltelike atoom ladings van die laagste energie konformasie van elke katioon is gebruik as waarneembare veranderlikes vir die bepaling van die optimale kragveld parameters. Beginwaardes vir die nVK is geneem uit bestaande kragvelde en geoptimiseer met behulp van bogenoemde data. Die IIVK is gebruik om geïsoleerde katione asook kristalle te minimiseer. Die resultate is suksesvol getoets teen geïsoleerde katione wat met behulp van Gaussian98 geminimiseer is en eksperimenteel bepaalde kristalle. Laastens is die smeltproses van die 1,3-dimetielimidasolium chloried kristal bestudeer met behulp van 'n NPT ensemble. Daar is begin by 'n geordende kristal en die simulasie temperatuur is verhoog tot meer as die eksperimentele smeltpunt. Die IIVK is dan gebruik om die potensiële energie van die sisteem te bepaal.
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.
Texto completo da fonteBased on a new force sensor, a shear force scanning near-field optical microscope (ShF-SNOM), that can be operated in the different modes and combined with a confocal laser microspectrofluorometer (CLMF) for biological applications, has been developed. Shear force mechanism was experimentally studied and the knocking mechanism is the main origin responsible for shear force distance control in our system. Experimental parameters concerning the shear force imaging and artifacts due to probe geometric effects are discussed. Shear force and near-field imaging of a silicon grating in the reflection mode, imaging and spectroscopy of electroluminescent structures in the collection mode are demonstrated respectively. As a preliminary study for biological applications, the distribution of P-glycoprotein (P-gp) in the plasma membrane of human small cell lung cancer cells were investigated with sub-diffraction limit resolution. The distribution of P-gp in the cell membrane was found to be not homogenous and cluster formation of P-gp in the membrane was observed. In addition, fluorescence spectra were recorded in a single living cell of human breast adenocarcinoma cells stained with the fluorescent dye JC-1. The variations in fluorescence spectra were measured with vertical resolution of about 100 nm. These results suggest that our system would be a promising tool for biological applications and provide valuable information for understanding some biological problems
Kraska, Jenna M., Ann Marie Swisher, Michael W. Ramsey, C. Nelson, William A. Sands, G. Gregory Haff, H. Hasegawa, Jeff McBride, Margaret E. Stone e Michael H. Stone. "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.
Texto completo da fonteNaseem-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.
Texto completo da fonteThanks to the recent progresses of computer sciences de-multiplying the available computational resources, the possibility of using sophisticated polarizable force fields such as SIBFA becomes a reality. Indeed, the SIBFA intermolecular potential and its gradients are now implemented in the Tinker-HP package. The original calibration of SIBFA was based on the RVS method, an energy decomposition analysis only available at the Hartree–Fock level of theory. Therefore, the goals of this work are double : i) choosing a new energy decomposition analysis reference scheme in order to upgrade the SIBFA parameters at the correlated level of theory ; ii) performing molecular dynamics. The first part of this thesis is dedicated to the study of the separability of the ab initio intermolecular interaction energy predicted by both variational and perturbational Energy Decomposition Analysis methods. We have made improvements for the induction energy term within the SAPT(DFT) method, and we have proposed a new charge transfer definition. The second part of this thesis is dedicated to the development of the SIBFA polarizable water model and to our definition of a strategy to compute condensed phase properties. The ab initio study of the separability of the total SAPT(DFT) intermolecular interaction energy has led the SIBFA potential to achieve both full separability of its components and high accuracy at the post Hartree-Fock level. This thesis marks a turning-point for the SIBFA potential, finalizing its global bottom-up strategy going from gas phase ab initio computations towards molecular dynamics simulations and accurate condensed phase properties predictions
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.
Texto completo da fonteKonrad, Manuel [Verfasser], e 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.
Texto completo da fonteWaibel, Christian [Verfasser], e 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.
Texto completo da fonteGee, 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.
Texto completo da fonteWebb, 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.
Texto completo da fonteWu, 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.
Texto completo da fonteThis thesis involves two projects devoted to the development of advanced approaches for simulating molecular and electron dynamics in extended biomolecules. The first project aims at significantly improving the accuracy of redox potentials of proteins by numerical simulations. A sophisticated force field relying on a multipolar description of electrostartic interactions (AMOEBA) is used to perform molecular dynamics simulations onheme proteins. We derived parameters for AMOEBA to accurately describe electrostatic interactions with hemein both ferrous and ferric states. Very encouraging improvements are obtained compared to the standard force fields. The second project aims at developing original approaches for simulating ultrafast electron dynamics in biomolecules in contact to polarizable environments. We devised acombination of Real-time Time-Dependent Density Functional Theory (RT-TDDFT) and polarizable Molecular Mechanics (MMpol). An efficient and robust implementation of this method has been realized in deMon2k software. Density fitting techniques allow to reduce the computational cost of RT-TDDFT/MMpol propagations. The methodology is applied to understand the mechanisms of energy dissipation of a peptide excited by a laser pulse
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.
Texto completo da fonteGovind, 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.
Texto completo da fonteThesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2019
Cataloged from student-submitted PDF version of thesis.
Includes bibliographical references.
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 optoelectronic, mechanical, and barrier properties. However, physical understanding of the controlled synthesis and interfacial behavior of 2D materials is still lacking. In this thesis: First, I construct a generalized mechanistic model for the growth of TMD monolayers using chemical vapor deposition (CVD). Combining kinetic Monte Carlo (KMC) simulations and a chemical engineering transport model, I am able to predict the experimentally-observed shape and size evolution of the MoS₂ morphology inside a CVD reactor. Second, I address the challenge of solving the Isomer Cataloging Problem (ICP) for lattice nanopores in 2D materials.
Combining electronic structure density functional theory (DFT) calculations, KMC simulations, and chemical graph theory, I generate a catalog of unique, most-probable isomers of 2D lattice nanopores, demonstrating remarkable agreement with experimental microscopy data for nanopores in graphene and hBN. Third, I study the photoluminescent properties of nanoporous defects in hBN by combining my solution to the ICP with extensive hybrid DFT calculations of electronic bandgaps. Doing so, I map the experimentally-observed emission energies to one or more defect shapes in hBN, thereby demonstrating structure-property relationships for defects in hBN, with implications for single-photon emission from hBN devices. Fourth, using molecular dynamics (MD) simulations, I show that electrostatic interactions play a negligible role in determining the contact angle and the friction coefficient of water on the MoS₂ basal plane.
I show that other planes (e.g., the zigzag plane) are polar with respect to interactions with water, thereby illustrating the role of edge effects in MoS₂. Fifth, I combine lattice dynamics calculations with DFT-based MD simulations to develop a force field for hBN for use in mechanical and interfacial applications. The force field predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy, and demonstrates remarkable agreement with the interlayer and water-hBN binding energies predicted by advanced ab initio calculations. Finally, using MD simulations, I study the wetting and frictional properties of hBN by three different liquids of varying degrees of polarity. I infer that electrostatic interactions affect the frictional properties of various liquids in contact with hBN to different extents, and propose the mean-squared total lateral force as a physical metric to rationalize this observation.
This finding implies that liquids with lower wettability can exhibit higher friction on hBN surfaces. In conclusion, the theoretical and simulation methods developed and applied in this thesis should inform the synthesis of 2D materials, and their use in various applications, such as, optoelectronic devices, mechanical composites, and membranes for gas separation and water desalination.
by Ananth Govind Rajan.
Ph. D.
Ph.D. Massachusetts Institute of Technology, Department of Chemical Engineering
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/.
Texto completo da fonteAktosun, Erdem. "Identification of hydrodynamic forces developed by flapping fins in a watercraft propulsion flow field". ScholarWorks@UNO, 2014. http://scholarworks.uno.edu/td/1900.
Texto completo da fonteKraska, Jenna M., Ann M. Kinser, Corey B. Whitted, Jon Keller, Michael W. Ramsey, G. Gregory Haff, William A. Sands, Margaret E. Stone e Michael H. Stone. "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.
Texto completo da fonteKulkarni, Ambarish R. "Multiscale modeling of nanoporous materials for adsorptive separations". Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/53053.
Texto completo da fontePainter, Keith B., G. Gregory Haff, Michael W. Ramsey, Jeff McBride, N. Travis Triplett, William A. Sands, Hugh S. Lamont, Margaret E. Stone e Michael H. Stone. "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.
Texto completo da fonteKeller, 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.
Texto completo da fonteIn the present study bond formation reactions between soot precursors and their role in the soot inception process is investigated. The soot precursors were generated in macroscopic detailed gas-phase kinetic calculations and according to certain criteria introduced in simulation boxes to model bond formation between soot precursor molecules with reactive force field molecular dynam-ics modeling. The impacts of temperature, fuel mixture and equivalence ratio have been investigated on the rate and structure of the newly formed molecules. The resulting structures compare well to previously reported experimental results. Furthermore, the bond formation rate between PAH is found to be linearly correlated with the temperature at which the PAH precursors are generated, while fuel and equivalence ratio do not have a direct impact on the reaction rate. The generated growth structures are lumped in: 1) directly linked, 2) aliphatically linked and 3) pericondensed polycyclic hydrocarbons. It is found that the amount of aliphatically linked PAH increases with the amount of aliphatic content of fuel mixture. Finally, a reaction scheme is presented displaying the most representative reaction pathways to form growth structures in each lumping class and their eventual intercon-version. The present work – that applies a combined approach of macroscopic gas-phase kinetic calculations and atomistic reactive force field simulations – offers a good alternative to obtain structural differences of nascent soot for a broad range of thermodynamic conditions and detailed reaction mechanisms for soot inception process
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.
Texto completo da fonteSwisher, 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.
Texto completo da fonteLobanova, 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.
Texto completo da fonteSwisher, Ann Marie, Jenna M. Kraska, Michael W. Ramsey, Keith B. Painter, C. Gooden, Andrew S. Layne, William A. Sands 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.
Texto completo da fonteAnsorg, Kay [Verfasser], e 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.
Texto completo da fonteParot, 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.
Texto completo da fonteDissolved organic matter (DOM) is a heterogeneous and complex mixture of molecules. It is involved in many physical, biological and chemical processes in aquatic ecosystems, especially in the major biogeochemical cycles or transport and bioavailability of contaminants.Thus one of the current issues in many areas of research (chemistry, ecology, oceanography) is to better understand and characterize DOM in the environment. In this context, the aim of this work was the development of an analytical methodology for DOM analysis and separation, depending on its size, by asymmetrical flow field-flow fractionation (AF4). The development focused on the mobile phase, the cross-flow, the focus time and the use of organic macromolecules standards close to DOM, in order to calculate its molecular weight.This optimized method, coupled with a UV/Vis detector, equipped with a 1kDa membrane, a 490μm spacer and a mobile phase of 5 mM phosphate buffer allowed us to study the MOD dynamics in estuarine environments.The application of this method coupled to optical spectroscopy techniques (absorbance and fluorescence) permitted the study of MOD in the Seine and Gironde estuaries and to highlight the tidal and the seasonal effects on the size and type of DOM.Furthermore, different statistical approaches have been developed to better understand the multiple variables (analytical or environmental), especially linear regression models or self-organizing maps (Kohonen)
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.
Texto completo da fonteLas simulaciones de dinámica molecular multiescala (Multiscale Molecular Dynamics) son una tendencia al alza en el sector de la Química y la Física computacionales. Los coarse-grained force-fields o campos de fuerza de grano grueso han existido desde hace años, utilizados de forma independiente, y también en cooperación con all-atom force-fields o campos de fuerza de todos los átomos dónde se combinan sus ventajas y cancelan sus desventajas. En este último caso sólo es cierto cuando los dos force-fields son compatibles. En esta tesis, introduzco un protocolo de Multiscale Molecular Dynamics basado en parte a trabajos anteriores de Benjamin Messer, Z. Fan, Arieh Warshel, y también en los de Christopher Fennell y Ken Dill. El protocolo consiste el siguiente conjunto de herramientas: 1. Un método de parametrización con cuál creé un nuevo coarse-grained force-field llamado AmberCG. 2. Un ciclo termodinámico multiescala utilizado en un contexto de perturbación de energía libre para usar cooperativamente el mejor de los coarse-grained force-fields y el de los all-atom force-fields. 3. Una variable colectiva que realiza una liberalización del espacio de fases para mejorar la separación de los estados de productos y reactivo. 4. Un nuevo algoritmo para calcular las cantidades funcionales en esferas limitadas por complicadas superficies accesibles al solvente - que como un caso especial calcula la cantidad de superficie accesible a solvente. 5. Un nuevo algoritmo basado en un buffer de profundidad, para identificar los átomos que forman activamente el límite de las superficies accesibles al solvente. La ejecución del protocolo implica los siguientes pasos: 1. Construcción de un coarse-grained force-field, basado en un all-atom force-field. Esto implica la creación de potenciales coarse-grained y la optimización de sus parámetros contra las estructuras de referencia seleccionados y sus conformaciones. 2. Parametrización de un modelo de solvatación compatible con el force-field. 3. Uso del coarse-grained force-field para muestrear el espacio con formacional de una reacción. 4. La corrección de los resultados coarse-grained con un all-atom force-field. 5. Análisis de los resultados utilizando coordenadas colectivas adecuadas. 6. Repetición hasta alcanzar las precisiones deseadas. Alternativamente, los métodos del protocolo pueden ser utilizados de forma independiente. Esto simplifica los cálculos y procura mantener, si no mejorar, la precisión. Sin embargo, todo tiene un coste y con frecuencia, los métodos incluirán inexactitudes que superarán el umbral aceptable. Aun y así, el protocolo multiescala es una técnica iterativa, en la que la deficiencia puede ser detectada, y el protocolo ajustado para restablecer el equilibrio.
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.
Texto completo da fonteAbstract Standard redox potentials for mono and bi-nuclear transition metal (TM) complexes left[Mleft(dmbpyright)_{3}right]^{n+}nCi^{-}, have been investigated using First Principles Calculation. Three metal centers are investigated: Fe, Ru, and Cu. Our modeling is validated on mono-nuclear compounds. This approach consists in determining the best small polymer (bi-nuclear) made out of these monomers for a battery application. For that, we varied the three available degrees of freedom i.e., the nature of the central TM atom (Fe, Ru, and Cu), counter-ions Ci=PF_{6}^{-}, TFSI^{-} and ClO_{4}^{-} in interaction with the polymer, and the alkyl chain -left(CH_{2}right)_{n}- of length n that connects both mono-nuclear in the bi-nuclear compound. The Iron compound with -left(CH_{2}right)_{n=6}- is found to be the best candidate. The left[Culeft(dmbpyright)_{2}right]^{n+}nCi^{-} complex shows too much structure deformation upon loading, making it less reliable for cathode material. Moreover, we studied two XC functional, PBE and PBE0 and found, for three complexes PBE approximation retains the ligand field picture whereas PBE0 functional induces an exaggerated and unexpected band dispersion by dissolving the ligand field picture expected for the octahedral environment of the TM in the studied complexes. These findings validate that hybrid functional for which it was designed to localize and cancel self-interaction error does not work for all system. More particularly, the PBE0 approximation fails to model the three complexes (Fe, Ru, and Cu) in functional conditions (in the field made by the counter-ions).Abstract Further, we have developed an atomistic potential relying on the Force Field scheme for the Iron complex in order to study the dynamical properties of this compound at larger simulation scale (3D reticulated polymerization made of our Fe complex monomers). We made an intensive use of our DFT data (energies, geometries, spin-state configurations and calculated vibrational properties) to develop the required parameters entering the model. Moreover, computational techniques (written python language) were developed specifically to create a 3D structure of transition metal complexes satisfying the condition to be fully reticulated. Bounding conditions had to be designed and a procedure aiming at fixing reliable and physical effective charges on each atom of the simulation cell (compatible with DFT results) were developed. Our first simulations have been attached to calculate the diffusion coefficients of the counter-ions in both the fully loaded and unloaded states. A more ambitious and realistic calculation aims at investigating the paths of the counter-ions when one single center starts to be loaded in an unloaded environment.Abstract Keyword: Polymer, Electrochemistry, Li-ion Battery, DFT, Force Field development, 3D structure, Atomistic modeling
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.
Texto completo da fonte