Дисертації з теми "Grand Canonical Monte Carlo simulations"
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Long, Garrett Earle. "Comparative Surface Tension Predictions via Grand Canonical Transition Matrix Monte Carlo Simulation." Miami University / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=miami1533206970884063.
Повний текст джерелаAydogmus, Turkan. "Thermodynamic and transport properties of self-assembled monolayers from molecular simulations." Texas A&M University, 2004. http://hdl.handle.net/1969.1/3080.
Повний текст джерелаLyubchyk, Andriy. "Gas adsorption in the MIL-53(AI) metal organic framework. Experiments and molecular simulation." Doctoral thesis, Faculdade de Ciências e Tecnologia, 2013. http://hdl.handle.net/10362/10932.
Повний текст джерелаFCT - PhD Fellowship at Universidade Nova de Lisboa, Department of Chemistry (bolsa N SFRH/BD/45477/2008); FCT Program, project PTDC/AAC-AMB/108849/2008; NANO_GUARD, Project N°269138; Programme “PEOPLE” – Call ID “FP7-PEOPLE-2010-IRSES”
Lennox, Matthew James. "Industrially challenging separations via adsorption in metal-organic frameworks : a computational exploration." Thesis, University of Edinburgh, 2015. http://hdl.handle.net/1842/9929.
Повний текст джерелаPham, Tony. "Theoretical Investigations of Gas Sorption and Separation in Metal-Organic Materials." Scholar Commons, 2015. http://scholarcommons.usf.edu/etd/5759.
Повний текст джерелаNie, Yihan. "A multiphysics model for carbon nanotube based nanoelectromechanical contact switch." Thesis, Queensland University of Technology, 2018. https://eprints.qut.edu.au/122904/1/Yihan_Nie_Thesis.pdf.
Повний текст джерелаContreras, Camacho René Oliver. "Determinación del equilibrio líquido-vapor de agua, aromáticos y sus mezclas mediante simulación molecular." Doctoral thesis, Universitat Rovira i Virgili, 2002. http://hdl.handle.net/10803/8507.
Повний текст джерелаLa simulació molecular presenta l'avantatge d'oferir un marc teòric important per a cercar propietats termodinàmiques i de transport de fluids amb aplicacions industrials. En aquest treball es va explotar aquesta avantatge per predir l'equilibri líquid vapor d'aigua, components aromàtics i les seves mescles, tant a condicions sub com supercrítiques. Es va realitzar una comparació de diferents potencials intermoleculars, coneguts mitjançant el càlcul de propietats termodinàmiques de sistemes purs, que ha servit de punt de sortida per portar a terme una optimització de paràmetres transferibles per a un potencial intermolecular de propietats termodinàmiques d'un model simple d'aigua. En aquest model, les contribucions electrostàtiques s'aproximen mitjançant interaccions de curt abast en lloc de les típiques forces de Coulomb de llarg abast. En general, s'ha trobat grans desviacions respecte a les dades experimentals, tal com un valor de temperatura crítica de 360K, valor 50% allunyat del valor experimental. Degut a que aquests resultats ens indiquen la importància d'incloure les forces de Coulomb en el model molecular emprat per reproduir correctament les propietats d'aigua, el treball d'investigació s'ha enfocat en l'optimització dels paràmetres dels potencials TIP4P i SPC/E. Els resultats obtinguts mostren que és possible trobar una millor aproximació al punt crític experimental a partir de l'optimització del model SPC/E. No obstant, el bon acord amb els experiments del model original a condicions ambientals es perden usant els paràmetres del model optimitzat. Per altre banda, l'estimació de propietats de compostos aromàtics esta d'acord amb les dades experimentals permetent la reproducció de la densitat de líquid saturat, pressió de saturació i entalpia de vaporització per a compostos purs mitjançant el potencial AUA-Aromátics proposat. Finalment, en el cas de mescles s'ha aplicat el conjunt de paràmetres obtinguts per aromàtics. Les propietats termodinàmiques de la mescla binària aromàtic-aromàtic i aromàtic-aigua són analitzades en un ample rang de temperatures i pressions. Les desviacions trobades entre els valors calculats i els experimentals suggereixen aplicar un millor mètode d'optimització per a sistemes purs o, per altre banda, promoure un potencial d'interacció intermolecular més sofisticat. Les estimacions en condicions properes al punt crític tenen un bon acord amb les dades experimentals.
Molecular simulation presents the advantage of providing a unified theoretical framework to model fluid properties for industrial applications. In this work we exploit this advantage to predict thermodynamic properties of pure water and aromatics and their mixtures at sub- and supercritical conditions. A comprehensive comparison of different intermolecular potentials has been carried out in order to analyze model predictions for pure component properties. In addition, an optimization of transferable parameters has been performed for an intermolecular potential for aromatics and water. In the case of water, an analysis and evaluation of the thermodynamic properties of a simple model has been performed. In this model, the electrostatic contributions are approximated by short-range interactions instead of the typical long-range Coulombic forces. On the whole, we found huge deviations with experimental data, such as a critical temperature value of 360K, 50% far away from the experimental value. Since, these calculations indicate the importance of including the electrostatic contribution in order to correctly model water, we also focus on reproducing critical properties from an optimization of the well known TIP4P and SPC/E water model parameters. Results obtained show that a better approximation to the critical point prediction is possible from the optimization of the SPC/E parameters, however, the good agreement with experiments for the original model at room conditions vanishes using the optimized parameters. On the other hand, thermodynamic property estimations of aromatic molecules are in good agreement with experimental data and we are able to reproduce saturation liquid densities, saturation pressures, vaporization enthalpies and liquid structure for pure compounds. Finally, in the case of mixtures, we applied the optimized set of parameters obtained for aromatics. The thermodynamic properties of binary aromatic-aromatic and aromatic water mixtures are analyzed over a wide range of temperatures and pressures. Deviations between the predicted and experimental values are found at low temperatures and high densities suggesting that a better optimization process needs to be performed for the pure systems or a more sophisticated intermolecular interaction potential is needed. Nevertheless, the estimations close to critical conditions are in good agreement with experimental data.
Bernardin, Frederick E. "Application of Semi-Grand Canonical Monte Carlo (SGMC) methods to describe non-equilibrium polymer systems." Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/42428.
Повний текст джерелаIncludes bibliographical references.
Understanding the structure of materials, and how this structure affects their properties, is an important step towards the understanding that is necessary in order to apply computational methods to the end of designing materials to fit very specific needs. Such needs include specific optical and mechanical properties. In polymers, the ability to easily create orientation through a variety of processes allows the production of materials that, while chemically similar, exhibit a wide variety of optical and mechanical properties. The ability to illuminate the connections between structure and optical or mechanical properties depends on the ability to reliably interpret a wide variety of experimental measurements. I assert that thermodynamic consistency and energy minimization is an integral part of this endeavor; reliable analyses of structure and properties are built upon the foundation of a minimum-free-energy ensemble of configurations that reproduces the experimental results. This project encompasses three goals, which make up this thesis: 1) to show how sets of experimental measurements are integrated into simulations to produce thermodynamically consistent, minimum-free-energy ensembles; 2) to show how these ensembles can characterize the conformations of macromolecules, which are not available from direct simulation; 3) to show how dynamic processes, which create inhomogeneous systems can be incorporated, along with experimental structural measurements, into thermodynamically consistent, minimum-free-energy ensembles. To achieve the first of these goals, we describe the application of the Semi-Grand Canonical Monte Carlo (SGMC) method to analyze and interpret experimental data for non-equilibrium polymer melts and glasses. Experiments that provide information about atomic-level ordering, e.g. birefringence, are amenable to this approach.
(cont.) Closure of the inverse problem of determining the structural detail from limited data is achieved by selecting the lowest-free-energy ensemble of configurations that reproduces the experimental data. The free energy is calculated using the thermodynamic potential of the appropriate semi-grand canonical (SGC) ensemble ... , as defined by the experimental data. To illustrate the method we examine uniaxially oriented polyethylene melts of average chain length up to C400. The simulation results are analyzed for features not explicitly measured by birefringence, such as the density, torsion angle distribution, molecular scale orientation and free energy, to understand more fully the underlying features of these non-equilibrium states. The stress-optical rule for polyethylene is evaluated in this way. The second goal is achieved through multi-scale modeling, which requires the selection and preservation of information crucial to understanding the behavior of a system at appropriate length and time scales. For a description of processed polymers, such a model must successfully link rheological properties with atomic-level structure. We propose a method for the calculation of an important rheological state descriptor, the configuration tensor
(cont.) Because the characteristic relaxation times of processed polymer chains often span several orders of magnitude, it is commonly the case that partial relaxation of the chains is frozen into the final product. We report results of molecular simulations by the Semi-grand Canonical Monte Carlo (SGMC) method to study the orientation-dependent elasticity of glassy polystyrene as a function of both the system-average degree of orientation and the degree of relaxation of chain ends at a constant average degree of orientation, in accord with the tube model of Doi and Edwards. Our simulations reproduce quantitatively the experimentally observed changes in the tensile modulus E33 as a function of both average orientation and inhomogeneity of the orientation due to partial relaxation. The results show that the partial relaxation of the polymer chains is sufficient to explain the observed variation of mechanical properties for samples that differ in processing history, yet have the same observed birefringence.
by Frederick E. Bernardin, III.
Ph.D.
O'Keeffe, Christopher James. "Spatial updating of grand canonical Monte Carlo algorithms generalization to soft-core potentials, binary fluids, and parallel implementation /." Diss., Restricted to subscribing institutions, 2008. http://proquest.umi.com/pqdweb?did=1619833461&sid=1&Fmt=2&clientId=1564&RQT=309&VName=PQD.
Повний текст джерелаFaro, Tatiana Mello da Costa 1987. "Nanoestruturas de carbono para o armazenamento de hidrogênio : estudos computacionais." [s.n.], 2015. http://repositorio.unicamp.br/jspui/handle/REPOSIP/248875.
Повний текст джерелаTese (doutorado) - Universidade Estadual de Campinas, Instituto de Química
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Resumo: Atualmente, a economia mundial depende do uso de combustíveis fósseis para a geração de energia. Esse modelo apresenta problemas ambientais graves, uma vez que o petróleo é um material não-renovável e muito poluente. O gás hidrogênio apresenta-se como uma alternativa promissora para substituir os combustíveis utilizados atualmente devido a um conjunto de características positivas: ele é atóxico, tem uma alta densidade energética gravimétrica e gera apenas água como produto de sua combustão. Apesar de tais vantagens, ele ainda não é utilizado comercialmente em larga escala. O maior empecilho tecnológico para que o hidrogênio possa substituir os combustíveis fósseis está no seu armazenamento. Existem diversas propostas para armazenar o hidrogênio, como tanques contendo o hidrogênio nas formas de gás pressurizado ou de líquido, além de sistemas sólidos que permitam a sua adsorção. Todavia, nenhum sistema construído até então foi capaz de armazenar o hidrogênio de forma tão barata, segura e eficaz quanto seria necessário. Nanoestruturas de carbono são vistas como uma boa alternativa para construir dispositivos de armazenamento de hidrogênio baseados na fisissorção. Os nanopapiros de carbono, formados por folhas de grafeno enroladas no formato de um papiro, são considerados particularmente promissores para armazenar o hidrogênio, uma vez que possuem uma alta área superficial, extremidades abertas e distâncias intercamadas facilmente controláveis. Na primeira etapa deste trabalho, realizamos simulações de Dinâmica Molecular (MD) para estudar a dinâmica e a estabilidade de diversos nanopapiros em função de alguns dos seus parâmetros estruturais. Posteriormente, aplicamos o método de Monte Carlo Grand-Canônico (GCMC) para estudar o processo de adsorção de hidrogênio em nanopapiros selecionados, de forma a caracterizar quantitativamente e qualitativamente as fases adsorvidas
Abstract: Presently, the world economy depends on the use of fossil fuels to generate energy. This model presents serious environmental problems, since petroleum is a non-renewable and very pollutant material. Hydrogen gas presents itself as a promising alternative to substitute the fuels currently used due to a few positive characteristics: it is non-toxic, possesses a high gravimetric energetic density and only generates water as a combustion byproduct. In spite of all these advantages, hydrogen still isn't used commercially in a large scale. The biggest technological drawback for hydrogen to substitute fossil fuels is in its storage. There are many proposed ways to store hydrogen, such as tanks containing highly pressurized or liquid hydrogen, or solid systems that allow its adsorption. However, no system built up to the date had been able to store hydrogen as cheap, safe and efficiently as necessary. Carbon nanostructures are seen as a good alternative to build hydrogen storage devices based on physisorption. Carbon nanoscrolls, formed by graphene sheets scrolled in a papirus-like shape, are considered as particularly promising adsorption materials, since they possess a high surface area, open edges and easily controllable interlayer distances. In the first step of this work, we made Molecular Dynamics (MD) simulations to study the dynamics and the stability of several nanoscrolls as a function of their structural parameters. Subsequently, we used the Grand-Canonical Monte Carlo (GCMC) method to study the hydrogen adsorption process in selected nanoscrolls, as to characterize the adsorbed phases quantitatively and qualitatively
Doutorado
Físico-Química
Doutora em Ciências
Godet, Olivier. "Simulations de la caméra d'imagerie grand champ d'éclairs : modélisation des régions internes des noyaux actifs de galaxies." Toulouse 3, 2005. https://tel.archives-ouvertes.fr/tel-00011955.
Повний текст джерелаPinto, da Costa Jose´ Ma´rio Cerqueira. "Structural characterization of carbonaceous engine deposits." Thesis, University of Edinburgh, 2010. http://hdl.handle.net/1842/4682.
Повний текст джерелаHaber, René. "Transition Matrix Monte Carlo Methods for Density of States Prediction." Doctoral thesis, Universitätsbibliothek Chemnitz, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-146873.
Повний текст джерелаGodet, Olivier. "Simulations de la caméra d'imagerie grand champ d'ECLAIRS – Modélisation des régions internes des Noyaux Actifs de Galaxies." Phd thesis, Université Paul Sabatier - Toulouse III, 2005. http://tel.archives-ouvertes.fr/tel-00011955.
Повний текст джерелаDans la seconde partie de cette thèse, nous nous intéressons à l'apport du code de photo-ionisation, Titan, dans l'interprétation des spectres de haute résolution des NAG, obtenus en X avec les satellites XMM-Newton et Chandra. Nous montrons que les formalismes approchés utilisés pour résoudre le transfert radiatif induisent des interprétations imprécises des spectres des NAG en X, car les flux de raies calculées (notamment les raies de résonance) sont systématiquement surestimés par 30% pour des milieux avec une densité de colonne totale CD < 1021 cm-2 à un ordre de grandeur pour des milieux avec CD > 1024 cm-2. A partir d'une étude théorique du triplet de raies des ions héliumoïdes, nous mettons également en évidence un jeu de diagnostics spectroscopiques. Ces diagnostics permettent de déterminer la densité, la densité de colonne totale et le paramètre d'ionisation des milieux photo-ionisés observés, à partir de la mesure des flux de raies et de la température des continus de recombinaison radiative.
Sacquin-Mora, Sophie. "Fluides nanoconfinés dans des systèmes de basse symétrie : Simulations et théorie." Phd thesis, Université Paris Sud - Paris XI, 2003. http://tel.archives-ouvertes.fr/tel-00008790.
Повний текст джерелаNour, Zalfa. "Modélisation de l'adsorption des molécules à fort impact sur l'environnement et la santé dans des matériaux nanoporeux en couplant des approches quantiques et classiques." Thesis, Montpellier, Ecole nationale supérieure de chimie, 2011. http://www.theses.fr/2011ENCM0001/document.
Повний текст джерелаCO adsorption in CuI and Na+ exchanged faujasite has been modeled by mean of quantum (DFT) and classical (Monte Carlo) approaches. By mean of the DFT calculations, faujasite potential energy surface has been explored. Different types of CO interactions with the cations have been highlighted, for each one of them CO adsorption effects on the structural and energetic parameters have been analyzed, and calculations of the CO stretching frequency have been performed. Thanks to our calculated values, a new attribution of CO adsorption spectra in CuY and NaY has been established. On another side, by mean of Monte Carlo simulations in the Grand Canonical ensemble, faujasite adsorption properties regarding CO (isotherms and enthalpies) have been modeled, and the CO adsorption mechanism has been established at the microscopic level. The implementation of these simulations has required the derivation of a new force field describing the CO/faujasite and CO/CO interactions
Berlendis, Simon. "Recherche de la production exotique de paires de quarks top de même signe au LHC avec le détecteur ATLAS." Thesis, Université Grenoble Alpes (ComUE), 2017. http://www.theses.fr/2017GREAY052/document.
Повний текст джерелаThe Standard Model, which describes the particle interactions at quantum level, is an imperfect theory. It has several theoretical problems and is unable to explain astrophysical observations like the dark matter and the baryonic asymmetry of the universe. Several beyond-standard models have been proposed to solve some of these issues, and predict new-physics phenomena at high energy. The aim of this thesis is to search for these phenomena in proton-proton collisions produced by the Large Hadron Collider at a center-of-mass energy of 13 TeV. Part of the studies presented in this thesis was dedicated to the search for production of same-sign top quarks based on R-parity violating supersymmetric models. These processes lead to a signature of same-sign leptons and b-jets, which have the advantage to be lowly contaminated by the Standard Model background.The studies presented in this thesis focused on two analyses, both searching for new-physics phenomena of different nature in same-sign leptons events in data recorded by the ATLAS detector. A first analysis focused on supersymmetric processes with data recorded in 2015 and in 2016 with 36.1 fb$^{-1}$ of integrated luminosity. Same-sign top quarks signals were implemented using R-parity violating supersymmetric processes, and signal regions associated to these processes were optimized. A second analysis focused on exotic (non-supersymmetric) processes with data recorded in 2015 with 3.2 fb$^{-1}$ of integrated luminosity. This analysis was motivated by a modest excess seen in two signal regions in the 8 TeV results. Several studies were focused on the development and the validation of background estimation methods.No deviations from the Standard Model predictions were observed the signal regions considered in both analyses. The 8 TeV excess is therefore not confirmed with the most recent data. Exclusion limits on new-physics models were extracted, in particular for the R-parity violating supersymmetric models that were used to produce the same-sign top quarks processes
Jimenez, Arturo Martinez. "A Grand Canonical Monte Carlo Molecular Study of a Weak Polyampholyte." Thesis, 2016. http://hdl.handle.net/10754/610540.
Повний текст джерелаMaia, João Miguel Macau da. "Molecular simulation of gas adsorption equilibria in nanoporous materials." Master's thesis, 2014. http://hdl.handle.net/10362/13866.
Повний текст джерелаManokaran, Rajasekaran. "Exploring water dynamics and gas separations in graphene oxide surfaces and nanopores." Thesis, 2020. https://etd.iisc.ac.in/handle/2005/4516.
Повний текст джерелаOlmsted, Martha Corbett. "Grand Canonical Monte Carlo analysis of the thermodynamic of processes involving oligomeric and polymeric DNA." 1991. http://catalog.hathitrust.org/api/volumes/oclc/27695504.html.
Повний текст джерелаTypescript. Vita. eContent provider-neutral record in process. Description based on print version record. Includes bibliographical references.
Choong, Wai Keong. "The determination of contact angle of water on graphite surface using grand canonical transition matrix Monte Carlo /." 2007. http://proquest.umi.com/pqdweb?did=1441199861&sid=6&Fmt=2&clientId=39334&RQT=309&VName=PQD.
Повний текст джерелаTitle from PDF title page (viewed on unex. 17, 2008) Available through UMI ProQuest Digital Dissertations. Thesis adviser: Errington, Jeffrey R., Kofke, David A. Includes bibliographical references.
Amir, Sahar. "Accelerating Monte Carlo Molecular Simulations Using Novel Extrapolation Schemes Combined with Fast Database Generation on Massively Parallel Machines." Thesis, 2013. http://hdl.handle.net/10754/292974.
Повний текст джерела