Log in

Relevant bibliographies by topics / Chemical equilibrium – Simulation methods / Dissertations / Theses

To see the other types of publications on this topic, follow the link: Chemical equilibrium – Simulation methods.

Dissertations / Theses on the topic 'Chemical equilibrium – Simulation methods'

Author: Grafiati

Published: 4 June 2021

Last updated: 4 February 2022

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 dissertations / theses for your research on the topic 'Chemical equilibrium – Simulation methods.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse dissertations / theses on a wide variety of disciplines and organise your bibliography correctly.

1

Lee, Ming Ripman, and 李明. "Monte Carlo simulation for confined electrolytes." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2000. http://hub.hku.hk/bib/B31240513.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Lee, Ming Ripman. "Monte Carlo simulation for confined electrolytes /." Hong Kong : University of Hong Kong, 2000. http://sunzi.lib.hku.hk/hkuto/record.jsp?B22055009.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Fiore, Andrew M. (Andrew Michael). "Fast simulation methods for soft matter hydrodynamics." Thesis, Massachusetts Institute of Technology, 2019. https://hdl.handle.net/1721.1/122848.

Full text

Abstract:

Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2019<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references.<br>This thesis describes the systematic development of methods to perform large scale dynamic simulations of hydrodynamically interacting colloidal particles undergoing Brownian motion. Approximations to the hydrodynamic interactions between particles are built from the periodic fundamental solution for flow at zero Reynolds number and are methodically improved by introducing the multipole expansion and constraints on p

APA, Harvard, Vancouver, ISO, and other styles

4

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.

Full text

Abstract:

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2007.<br>Includes bibliographical references.<br>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

APA, Harvard, Vancouver, ISO, and other styles

5

Watson, Harry Alexander James. "Robust simulation and optimization methods for natural gas liquefaction processes." Thesis, Massachusetts Institute of Technology, 2018. http://hdl.handle.net/1721.1/115702.

Full text

Abstract:

Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2018.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (pages 313-324).<br>Natural gas is one of the world's leading sources of fuel in terms of both global production and consumption. The abundance of reserves that may be developed at relatively low cost, paired with escalating societal and regulatory pressures to harness low carbon fuels, situates natural gas in a position of growing importance to the global energy landscape. However, the nonuniform distribution of readil

APA, Harvard, Vancouver, ISO, and other styles

6

Leroux, Alain. "Modélisation d'écoulements supersoniques hors-équilibre chimique et thermique." Rouen, 1997. http://www.theses.fr/1997ROUES064.

Full text

Abstract:

Cette thèse concerne l'étude des écoulements supersoniques hors-équilibre chimique et vibrationnel. Le gaz étudié est l'air constitué de cinq espèces ( N2, O2, NO, N et O) et les trois types de molécules sont en déséquilibre vibrationnel. On s'intéresse plus particulièrement à la modélisation du déséquilibre. Dans cette optique, différents modèles de cinétique chimique sont testés. Dans le cas du déséquilibre thermique, notre intérêt s'est porté sur l'étude des temps de relaxation des collisions translation-vibration dans les équations de conservation des énergies de vibration. Après la présen

APA, Harvard, Vancouver, ISO, and other styles

7

So, Shi Kit. "Fundamental studies and methods development for the determination of cationic surfactants in capillary electrophoresis." HKBU Institutional Repository, 1999. http://repository.hkbu.edu.hk/etd_ra/264.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Szady, Michael Joseph. "Finite element methods for the time dependent simulation of viscoelastic fluid flows." Thesis, Massachusetts Institute of Technology, 1996. http://hdl.handle.net/1721.1/10914.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Fröhner, Christoph [Verfasser]. "Reaction-Diffusion Systems in and out of Equilibrium - Methods for Simulation and Inference / Christoph Fröhner." Berlin : Freie Universität Berlin, 2020. http://d-nb.info/1214641288/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Wei, Shuai. "Protein-Surface Interactions with Coarse-Grain Simulation Methods." BYU ScholarsArchive, 2013. https://scholarsarchive.byu.edu/etd/3943.

Full text

Abstract:

The interaction of proteins with surfaces is a major process involved in protein microarrays. Understanding protein-surface interactions is key to improving the performance of protein microarrays, but current understanding of the behavior of proteins on surfaces is lacking. Prevailing theories on the subject, which suggest that proteins should be stabilized when tethered to surfaces, do not explain the experimentally observed fact that proteins are often denatured on surfaces. This document outlines several studies done to develop a model which is capable of predicting the stabilization and de

APA, Harvard, Vancouver, ISO, and other styles

11

Banda, Peter. "Novel Methods for Learning and Adaptation in Chemical Reaction Networks." PDXScholar, 2015. https://pdxscholar.library.pdx.edu/open_access_etds/2329.

Full text

Abstract:

State-of-the-art biochemical systems for medical applications and chemical computing are application-specific and cannot be re-programmed or trained once fabricated. The implementation of adaptive biochemical systems that would offer flexibility through programmability and autonomous adaptation faces major challenges because of the large number of required chemical species as well as the timing-sensitive feedback loops required for learning. Currently, biochemistry lacks a systems vision on how the user-level programming interface and abstraction with a subsequent translation to chemistry shou

APA, Harvard, Vancouver, ISO, and other styles

12

de, Roulhac Selma Lee. "COMPARISON OF CHEMICAL PROCESS SIMULATION PROGRAMS FOR EDUCATION." Thesis, The University of Arizona, 1985. http://hdl.handle.net/10150/275282.

Full text

APA, Harvard, Vancouver, ISO, and other styles

13

Sherman, Steven Randall. "Computer modeling and its application to problems in fluid phase equilibria." Diss., Georgia Institute of Technology, 1995. http://hdl.handle.net/1853/10247.

Full text

APA, Harvard, Vancouver, ISO, and other styles

14

Zhang, Jingwei. "Numerical Methods for the Chemical Master Equation." Diss., Virginia Tech, 2009. http://hdl.handle.net/10919/30018.

Full text

Abstract:

The chemical master equation, formulated on the Markov assumption of underlying chemical kinetics, offers an accurate stochastic description of general chemical reaction systems on the mesoscopic scale. The chemical master equation is especially useful when formulating mathematical models of gene regulatory networks and protein-protein interaction networks, where the numbers of molecules of most species are around tens or hundreds. However, solving the master equation directly suffers from the so called "curse of dimensionality" issue. This thesis first tries to study the numerical properties

APA, Harvard, Vancouver, ISO, and other styles

15

Zinser, Alexander [Verfasser], Kai [Gutachter] Sundmacher, and Achim [Gutachter] Kienle. "Dynamic methods for thermodynamic equilibrium calculations in process simulation and process optimization / Alexander Zinser ; Gutachter: Kai Sundmacher, Achim Kienle." Magdeburg : Universitätsbibliothek Otto-von-Guericke-Universität, 2019. http://d-nb.info/1219937207/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

16

Patel, Sonal. "Determination of Phase Equilibria and the Critical Point Using Two-Phase Molecular Dynamics Simulations with Monte Carlo Sampling." BYU ScholarsArchive, 2012. https://scholarsarchive.byu.edu/etd/3587.

Full text

Abstract:

The two-phase MD technique employed in this work determines the liquid and vapor phase densities from a histogram of molecular densities within phase clusters in the simulation cell using a new Monte Carlo (MC) sampling method. These equilibrium densities are then fitted in conjunction with known critical-point scaling laws to obtain the critical temperature, and the critical density. This MC post-processing method was found to be more easily implemented in code, and it is efficient and easily applied to complex, structured molecules. This method has been successfully applied and benchmarked f

APA, Harvard, Vancouver, ISO, and other styles

17

Palmer, Kurt D. "Data collection plans and meta models for chemical process flowsheet simulators." Diss., Georgia Institute of Technology, 1998. http://hdl.handle.net/1853/24511.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Flynn, Julie. "Simulation of millisecond catalytic partial oxidation of methane in a monolithic reactor for the production of hydrogen using finite element methods." Thesis, McGill University, 2006. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=99409.

Full text

Abstract:

Hydrogen can be the key solution of all our energy needs in the future and to face climate change while reducing greenhouse gases. Syngas, H 2 and CO, is industrially produced by steam reforming of methane. A potential alternative is the catalytic partial oxidation of methane. The process is fast, exothermic and auto-thermal. A dual sequential bed catalyst is used, which makes use of a combustion catalyst followed by a reforming catalyst in order to carry out catalytic partial oxidation in two steps.<br>Numerical simulations using finite elements methods coupled with global kinetics are perfor

APA, Harvard, Vancouver, ISO, and other styles

19

Ameli, Mostafa. "Heuristic Methods for Calculating Dynamic Traffic Assignment Simulation-based dynamic traffic assignment: meta-heuristic solution methods with parallel computing Non-unicity of day-to-day multimodal user equilibrium: the network design history effect Improving traffic network performance with road banning strategy: a simulation approach comparing user equilibrium and system optimum." Thesis, Lyon, 2019. http://www.theses.fr/2019LYSET009.

Full text

Abstract:

Les systèmes de transport sont caractérisés de manière dynamique non seulement par des interactions non linéaires entre les différents composants, mais également par des boucles de rétroaction entre l'état du réseau et les décisions des utilisateurs. En particulier, la congestion du réseau impacte à la fois la répartition de la demande locale en modifiant les choix d’itinéraire et la demande multimodale globale. Selon les conditions du réseau, ils peuvent décider de changer, par exemple, leur mode de transport. Plusieurs équilibres peuvent être définis pour les systèmes de transport. L'équilib

APA, Harvard, Vancouver, ISO, and other styles

20

Alonso, Benito Gerard. "Models and Computational Methods Applied to Industrial Gas Separation Processes and Enhanced Oil Recovery." Doctoral thesis, Universitat de Barcelona, 2019. http://hdl.handle.net/10803/668115.

Full text

Abstract:

Two main topics are treated in this doctoral thesis from a theoretical and computational point of view: the gas capture and separation from post-combustion flue gases, and the enhanced oil recovery from oil reservoirs. The first topic evaluates the separation of CO2 using three different materials. First, several zeolites from the Faujasite family are studied with a combination of Density Functional Theory (DFT) and Monte Carlo methods. The former is employed to understand the driving mechanisms of adsorption, whereas the latter served to assess the separation of CO2 from a flue gas formed by

APA, Harvard, Vancouver, ISO, and other styles

21

Dolgov, Sergey. "Tensor product methods in numerical simulation of high-dimensional dynamical problems." Doctoral thesis, Universitätsbibliothek Leipzig, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-151129.

Full text

Abstract:

Quantification of stochastic or quantum systems by a joint probability density or wave function is a notoriously difficult computational problem, since the solution depends on all possible states (or realizations) of the system. Due to this combinatorial flavor, even a system containing as few as ten particles may yield as many as $10^{10}$ discretized states. None of even modern supercomputers are capable to cope with this curse of dimensionality straightforwardly, when the amount of quantum particles, for example, grows up to more or less interesting order of hundreds. A traditional approach

APA, Harvard, Vancouver, ISO, and other styles

22

Rodrigues, Rodolfo. "Modelagem cinética e de equilíbrio combinadas para simulação de processos de gaseificação." reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2015. http://hdl.handle.net/10183/140478.

Full text

Abstract:

A gaseificação é um processo de conversão termoquímica que compreende a oxidação parcial de um combustível para convertê-lo em uma mistura gasosa (“syngas”). Geralmente a modelagem desses processos utiliza uma descrição cinética detalhada ou os aproximam ao equilíbrio químico. Ambas as abordagens têm vantagens e desvantagens, bem como limitações. O objetivo deste trabalho foi o desenvolvimento de uma nova modelagem fenomenológica de processos de gaseificação através de um modelo “híbrido” aqui chamado de modelo híbrido adaptativo por zonas (HAZ). Este modelo assumiu que o gaseificador é repres

APA, Harvard, Vancouver, ISO, and other styles

23

Boström, Charlotta, and Anna Rosén. "Fibre-to-Board - Validation of the Simulation Model and Development of Laboratory Methods to Receive Input Data." Thesis, Karlstad University, Faculty of Technology and Science, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:kau:diva-598.

Full text

Abstract:

<p>Fibre-to-board is a simulation model developed at Stora Enso Research Centre Karlstad. Within this model isotropic hand sheet properties are used as input data for prediction of the final multi ply board properties. In order to improve and verify the calculations from simulations in Fibre-to-board so that these will correspond better with the results from the measurements on the paper/board machine, it was requested at RCK to investigate the possibility to optimize the input data to the model.</p><p>Standardized hand sheet forming always results in sheets with properties far away from those

APA, Harvard, Vancouver, ISO, and other styles

24

Hellander, Andreas. "Multiscale Stochastic Simulation of Reaction-Transport Processes : Applications in Molecular Systems Biology." Doctoral thesis, Uppsala universitet, Avdelningen för teknisk databehandling, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-152098.

Full text

Abstract:

Quantitative descriptions of reaction kinetics formulated at the stochastic mesoscopic level are frequently used to study various aspects of regulation and control in models of cellular control systems. For this type of systems, numerical simulation offers a variety of challenges caused by the high dimensionality of the problem and the multiscale properties often displayed by the biochemical model. In this thesis I have studied several aspects of stochastic simulation of both well-stirred and spatially heterogenous systems. In the well-stirred case, a hybrid method is proposed that reduces the

APA, Harvard, Vancouver, ISO, and other styles

25

Malinen, I. (Ilkka). "Improving the robustness with modified bounded homotopies and problem-tailored solving procedures." Doctoral thesis, Oulun yliopisto, 2011. http://urn.fi/urn:isbn:9789514293382.

Full text

Abstract:

Abstract The aim of this work is to improve the overall robustness in equation-oriented chemical engineering simulation work. Because the performance of locally convergent solving methods is strongly dependent on a favourable initial guess, bounded homotopy methods were investigated as a way to enlarge the domain of convergence. Bounded homotopies make it possible to keep the homotopy path inside a feasible problem domain. Thus the fatal errors possibly caused by unfeasible variable values in thermodynamic subroutines can be avoided. To enable the utilization of a narrow bounding zone, modif

APA, Harvard, Vancouver, ISO, and other styles

26

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.

Full text

APA, Harvard, Vancouver, ISO, and other styles

27

Darkwah, Kwabena. "APPLICATION OF PROCESS SYSTEMS ENGINEERING TOOLS AND METHODS TO FERMENTATION-BASED BIOREFINERIES." UKnowledge, 2018. https://uknowledge.uky.edu/cme_etds/83.

Full text

Abstract:

Biofuels produced from lignocellulosic biomass via the fermentation platform are sustainable energy alternatives to fossil fuels. Process Systems Engineering (PSE) uses computer-based tools and methods to design, simulate and optimize processes. Application of PSE tools to the design of economic biorefinery processes requires the development of simulation approaches that can be integrated with existing, mature PSE tools used to optimize traditional refineries, such as Aspen Plus. Current unit operation models lack the ability to describe unsteady state fermentation processes, link unsteady sta

APA, Harvard, Vancouver, ISO, and other styles

28

Magadi, Suma. "Use of an Integrate Method to Trace Coexistence Curves: Application to Pure and Multi-Component Mixtures." University of Akron / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=akron1399555573.

Full text

APA, Harvard, Vancouver, ISO, and other styles

29

Damiani, Leonardo Hax. "SHPECK : um software de modelagem de especiação geoquímica." reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2015. http://hdl.handle.net/10183/131869.

Full text

Abstract:

Um software de modelagem de especiação geoquímica é responsável pelo cálculo da distribuição das espécies dissolvidas entre solutos e complexos aquosos, e também computar os índices de saturação para diferentes minerais. Neste trabalho nós apresentamos SHPECK, um software desenvolvido para modelar sistemas de equilíbrio geoquímico usando condições de balanço de massa baseadas no conceito da lei de fases (GARRELS; CHRIST, 1965). SHPECK gera um sistema de equações de ação de massa acopladas com restrições de equilíbrio e resolve com a utilização do método se Newton-Raphson. Nosso software aceita

APA, Harvard, Vancouver, ISO, and other styles

30

Aghaaminiha, Mohammadreza. "Application of Molecular Simulations and Machine Learning Methods to Study Biological and Metallic Interfaces in Aqueous Environment." Ohio University / OhioLINK, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou162818080313617.

Full text

APA, Harvard, Vancouver, ISO, and other styles

31

Aghaaminiha, Mohammadreza. "Application of Molecular Simulations and Machine Learning Methods to Study Biological and Metallic Interfaces in Aqueous Environment." Ohio University / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou162818080313617.

Full text

APA, Harvard, Vancouver, ISO, and other styles

32

Justina, Hellen Mathei Della. "Interação entre as áreas funcionais do sistema visual e do sistema vestibular: estudo com RMF e EGV." Universidade Tecnológica Federal do Paraná, 2014. http://repositorio.utfpr.edu.br/jspui/handle/1/850.

Full text

Abstract:

CAPES, CNPq<br>O equilíbrio estático corporal é comandado por três sistemas sensoriais: o sistema vestibular, responsável pelas informações sobre a posição e os movimentos da cabeça; o sistema visual, que informa a posição espacial dos objetos em relação ao nosso corpo; e o sistema proprioceptivo, que controla a postura e a movimentação corporal. Estes três sistemas devem funcionar sempre em sintonia, caso contrário, o indivíduo apresentará problemas de equilíbrio. Dessa forma, é importante caracterizar as regiões corticais, bem como suas interações, envolvidas neste processo. Para isto, é nec

APA, Harvard, Vancouver, ISO, and other styles

33

Szekely, Tamas. "Stochastic modelling and simulation in cell biology." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:f9b8dbe6-d96d-414c-ac06-909cff639f8c.

Full text

Abstract:

Modelling and simulation are essential to modern research in cell biology. This thesis follows a journey starting from the construction of new stochastic methods for discrete biochemical systems to using them to simulate a population of interacting haematopoietic stem cell lineages. The first part of this thesis is on discrete stochastic methods. We develop two new methods, the stochastic extrapolation framework and the Stochastic Bulirsch-Stoer methods. These are based on the Richardson extrapolation technique, which is widely used in ordinary differential equation solvers. We believed that i

APA, Harvard, Vancouver, ISO, and other styles

34

Filippini, Gaëlle. "Simulation moléculaire de monocouches auto-assemblées sur l'or." Phd thesis, Université Blaise Pascal - Clermont-Ferrand II, 2013. http://tel.archives-ouvertes.fr/tel-00905250.

Full text

Abstract:

Ce travail concerne l'étude de monocouches auto-assemblées (SAMs) sur l'or par simulation moléculaire. Des SAMs électroactives formées de chaines ferrocenylalcanethiols et alcanethiols et des SAMs constituées de β-cyclodextrines immobilisées sur des surfaces pouvant donner lieu à la formation de complexes d'inclusion à l'interface ont été étudiées. L'objectif était d'obtenir des grandeurs macroscopiques qui soient directement comparables aux grandeurs expérimentales. Pour cela, des simulations de dynamique moléculaire ont été couplées à des calculs de perturbation thermodynamique afin d'obteni

APA, Harvard, Vancouver, ISO, and other styles

35

Furlani, Luiz Gustavo Cassilatti. "Flutuações cambiais e política monetária no Brasil : evidências econométricas e de simulação." reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2008. http://hdl.handle.net/10183/14996.

Full text

Abstract:

A literatura sobre economia monetária vem despertando interesse crescente dentro da macroeconomia. Devido aos avanços computacionais, os modelos têm se tornado cada vez mais complexos e precisos, permitindo estudar detalhadamente as relações entre as variáveis reais da economia e as variáveis nominais. Dessa forma, através de um modelo de equilíbriogeral estocástico e dinâmico (DSGE) baseado em Gali e Monacelli (2005), é proposto e estimado um modelo para a economia brasileira através de métodos bayesianos, com o intuito de avaliar se o Banco Central do Brasil (BCB) considera variações cambiai

APA, Harvard, Vancouver, ISO, and other styles

36

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.

Full text

APA, Harvard, Vancouver, ISO, and other styles

37

Povoleri, Fernanda Barbosa. "Modelagem e simulação da formação de hidratos de metano: um estudo do equilíbrio termodinâmico sólido-líquido-vapor." Universidade do Estado do Rio de Janeiro, 2007. http://www.bdtd.uerj.br/tde_busca/arquivo.php?codArquivo=708.

Full text

Abstract:

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior<br>O objetivo do presente trabalho é apresentar um estudo sobre o equilíbrio de fases sólido-líquido-vapor para hidratos de metano. A análise do equilíbrio trifásico sólido-líquido-vapor tem encontrado diversas aplicações para sistemas hidrocarboneto-água, uma vez que permite, por exemplo, a determinação da região de estabilidade de hidratos de metano e hidratos de gás natural. Inicialmente foi feita uma pesquisa sobre o estado da arte no que diz respeito ao comportamento termodinâmico e equilíbrio de fases de hidratos. Foram impleme

APA, Harvard, Vancouver, ISO, and other styles

38

Debry, Edouard. "Modélisation et simulation numérique de la dynamique des aérosols atmosphériques." Phd thesis, Ecole des Ponts ParisTech, 2004. http://pastel.archives-ouvertes.fr/pastel-00001030.

Full text

Abstract:

Des modèles de chimie transport permettent le suivi réaliste des polluants en phase gazeuse dans l'atmosphère. Cependant, lapollution atmosphérique se trouve aussi sous forme de fines particules en suspension, les aérosols, qui interagissent avec la phase gazeuse, le rayonnement solaire, et possèdent une dynamique propre. Cette thèse a pour objet la modélisation et la simulation numérique de l'Equation Générale de la Dynamique des aérosols (GDE). La partie I traite de quelques points théoriques de la modélisation des aérosols. La partie II est consacrée à l'élaboration du module d'aérosols rés

APA, Harvard, Vancouver, ISO, and other styles

39

Riojas, Amanda G. "Application of the Correlation Consistent Composite Approach to Biological Systems and Noncovalent Interactions." Thesis, University of North Texas, 2015. https://digital.library.unt.edu/ark:/67531/metadc801886/.

Full text

Abstract:

Advances in computing capabilities have facilitated the application of quantum mechanical methods to increasingly larger and more complex chemical systems, including weakly interacting and biologically relevant species. One such ab initio-based composite methodology, the correlation consistent composite approach (ccCA), has been shown to be reliable for the prediction of enthalpies of formation and reaction energies of main group species in the gas phase to within 1 kcal mol-1, on average, of well-established experiment, without dependence on experimental parameterization or empirical correcti

APA, Harvard, Vancouver, ISO, and other styles

40

Neyt, Jean-Claude. "Calcul de la tension interfaciale de mélanges gaz / eau, gaz / huile et huile / eau par simulation moléculaire." Phd thesis, Université Blaise Pascal - Clermont-Ferrand II, 2013. http://tel.archives-ouvertes.fr/tel-00962483.

Full text

Abstract:

La prédiction de valeurs de tension interfaciale des fluides est capitale dans de nombreuses applications industrielles. Les techniques de simulation moléculaire et l'évolution rapide des moyens de calcul intensif permettent depuis quelques années de prédire des valeurs de tension interfaciale pour des systèmes complexes. Des travaux concernant des équilibres liquide / vapeur des corps purs SO2, O2, N2 et Ar montrent que les modèles choisi pour chaque molécule peuvent influencer la qualité des prédictions de tension interfaciale. Des simulations d'équilibres gaz acide / alcane de type CO2 / n-

APA, Harvard, Vancouver, ISO, and other styles

41

Silva, Bruna Maria da. "Desenvolvimento de protocolo biomédico de avaliação de tratamento de crianças com paralisia cerebral por meio do baropodômetro eletrônico computadorizado." Universidade Tecnológica Federal do Paraná, 2016. http://repositorio.utfpr.edu.br/jspui/handle/1/1868.

Full text

Abstract:

A encefalopatia crônica da infância não progressiva, comumente conhecida como paralisia cerebral (PC), trata-se de uma doença que afeta o sistema nervoso central e esta diretamente relacionada à prematuridade e a asfixia perinatal. As disfunções motoras causadas por essa afecção limitam as crianças a realizaram atividades e tarefas diárias, a partir dessa incapacidade tratamentos veem sido desenvolvidos e aplicados para melhorar a qualidade de vida desses indivíduos, como tratamentos cirúrgicos, medicamentosos, de adaptação e fisioterapêutico. No entanto, na prática, a avaliação desses pacient

APA, Harvard, Vancouver, ISO, and other styles

42

Nichele, Sylvain. "Modélisation physique et simulations numériques des écoulements dans les disjoncteurs électriques haute tension." Thesis, Aix-Marseille 1, 2011. http://www.theses.fr/2011AIX10110/document.

Full text

Abstract:

Les simulations numériques sont devenues un outil indispensable dans la conception des chambres de coupure des disjoncteurs électriques haute tension. Elles sont utilisées non seulement dans le dimensionnement des différentes pièces, mais elles fournissent également une aide précieuse dans la compréhension des phénomènes intervenant entre les deux électrodes au moment de la coupure. L’arc électrique généré entre ces deux électrodes rassemble de nombreux domaines de la physique plus ou moins complexes. Tous ces phénomènes ne sont pas encore parfaitement compris. Avec l’évolution de la puissance

APA, Harvard, Vancouver, ISO, and other styles

43

Tranchida, Julien. "Multiscale description of dynamical processes in magnetic media : from atomistic models to mesoscopic stochastic processes." Thesis, Tours, 2016. http://www.theses.fr/2016TOUR4027/document.

Full text

Abstract:

Les propriétés magnétiques détaillées des solides peuvent être vu comme le résultat de l'interaction de plusieurs sous-systèmes: celui des spins effectifs, portant l'aimantation, celui des électrons et celui du réseau crystallin. Différents processus permettent à ces sous-systèmes d'échanger de l'énergie. Parmis ceux-ci, les phénomènes de relaxation jouent un rôle prépondérants. Cependant, la complexité de ces processus en rend leur modélisation ardue. Afin de prendre en compte ces interactions de façon abordable aux calculs, l'approche de Langevin est depuis longtemps appliquée à la dynamique

APA, Harvard, Vancouver, ISO, and other styles

44

Asses, Yasmine. "Conception par modélisation et criblage in silico d'inhibiteurs du récepteur c-Met." Phd thesis, Université Henri Poincaré - Nancy I, 2011. http://tel.archives-ouvertes.fr/tel-00653609.

Full text

Abstract:

L'enjeu des travaux effectués au cours de cette thèse est l'extraction in silico de molécules potentiellement intéressantes dans le processus d'inhibition du récepteur tyrosine kinase c-Met. La faculté de cette protéine à interagir dans les phénomènes d'embryogenèse et de réparation tissulaires rendent son inhibition cruciale dans les traitements contre les développements tumoraux où c-Met se trouve impliquée. Dans ce but, la stratégie que nous avons employée implique l'utilisation de plusieurs méthodes in silico de conception rationnelle de médicaments. Nous avons utilisé comme support les mu

APA, Harvard, Vancouver, ISO, and other styles

45

Clifford, Scott Llewellyn. "Low-pressure vapour-liquid equilibrium and molecular simulation of carboxylic acids." Thesis, 2004. http://hdl.handle.net/10413/4282.

Full text

APA, Harvard, Vancouver, ISO, and other styles

46

Rueda, Lina María. "Modeling and control of multicomponent distillation systems separating highly non-ideal mixtures." Thesis, 2005. http://hdl.handle.net/2152/2294.

Full text

APA, Harvard, Vancouver, ISO, and other styles

47

Moodley, Suren. "Monte Carlo molecular simulation of binary fluid-phase equilibrium using heterogeneous mixing parameters." Thesis, 2012. http://hdl.handle.net/10413/8984.

Full text

APA, Harvard, Vancouver, ISO, and other styles

48

"Molecular simulation of vapour-liquid equilibrium using beowulf clusters." Thesis, 2010. http://hdl.handle.net/10413/1541.

Full text

APA, Harvard, Vancouver, ISO, and other styles

49

Du, Preez Nicholas Bruce. "Determination of phase equilibria for long-chain linear hydrocarbons by Monte Carlo simulation." Thesis, 2005. http://hdl.handle.net/10413/2846.

Full text

Abstract:

The focus of this study was to determine the coexistence phase equilibria for three groups of long-chain linear hydrocarbons (n-alkanes, 1-alkenes and 1-alcohols) using Monte Carlo simulation. Three common transferable united-atom force fields were used in the simulations: OPLS-UA (Jorgensen et al., 1984), TraPPE-UA (Martin and Siepmann, 1998) and NERD (Nath, Escobedo, de Pablo and Patramai, 1998). Isothermal phase equilibria was calculated over a temperature range from approximately the normal boiling point up to just below the critical temperature. The liquid and vapour densities and vapour

APA, Harvard, Vancouver, ISO, and other styles

50

Ye, Isaac Keeheon. "Investigation of the scalar variance and scalar dissipation rate in URANS and LES." Thesis, 2011. http://hdl.handle.net/10012/5801.

Full text

Abstract:

Large-eddy simulation (LES) and unsteady Reynolds-averaged Navier-Stokes (URANS) calculations have been performed to investigate the effects of different mathematical models for scalar variance and its dissipation rate as applied to both a non-reacting bluff-body turbulent flow and an extension to a reacting case. In the conserved scalar formalism, the mean value of a thermo-chemical variable is obtained through the PDF-weighted integration of the local description over the conserved scalar, the mixture fraction. The scalar variance, one of the key parameters for the determination of a presume

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!