subject:( Monte Carlo simulations)

University of Georgia

1. Gross, Jonathan. Parallel Monte Carlo simulations of coarse-grained flexible polymers to obtain structural phase diagrams.

Degree: PhD, Physics, 2013, University of Georgia

URL: http://purl.galileo.usg.edu/uga_etd/gross_jonathan_201308_phd

► In this computational study the focus is put on the thermodynamic behavior of coarse- grained models for flexible polymers. Structural transitions of polymer conformations as… (more)

Subjects/Keywords: Monte Carlo Simulations

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APA (6^th Edition):

Gross, J. (2013). Parallel Monte Carlo simulations of coarse-grained flexible polymers to obtain structural phase diagrams. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/gross_jonathan_201308_phd

Chicago Manual of Style (16^th Edition):

Gross, Jonathan. “Parallel Monte Carlo simulations of coarse-grained flexible polymers to obtain structural phase diagrams.” 2013. Doctoral Dissertation, University of Georgia. Accessed December 08, 2019. http://purl.galileo.usg.edu/uga_etd/gross_jonathan_201308_phd.

MLA Handbook (7^th Edition):

Gross, Jonathan. “Parallel Monte Carlo simulations of coarse-grained flexible polymers to obtain structural phase diagrams.” 2013. Web. 08 Dec 2019.

Vancouver:

Gross J. Parallel Monte Carlo simulations of coarse-grained flexible polymers to obtain structural phase diagrams. [Internet] [Doctoral dissertation]. University of Georgia; 2013. [cited 2019 Dec 08]. Available from: http://purl.galileo.usg.edu/uga_etd/gross_jonathan_201308_phd.

Council of Science Editors:

Gross J. Parallel Monte Carlo simulations of coarse-grained flexible polymers to obtain structural phase diagrams. [Doctoral Dissertation]. University of Georgia; 2013. Available from: http://purl.galileo.usg.edu/uga_etd/gross_jonathan_201308_phd

2. Sahali, Mohand Akli. Evaluation des effets des paramètres du tournage : modélisation et optimisation multi-objectifs basées sur des méthodes de soft computing – stratégies et précision.

Degree: 2016, Université M'Hamed Bougara Boumerdès

URL: http://dlibrary.univ-boumerdes.dz:8080/handle/123456789/2938

►

173 p. : ill. ; 30 cm

La quasi-totalité des travaux, dédiés à l'optimisation des paramètres de coupe en tournage, repose sur des stratégies d’optimisation… (more)

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173 p. : ill. ; 30 cm

La quasi-totalité des travaux, dédiés à l'optimisation des paramètres de coupe en tournage, repose sur des stratégies d’optimisation classiques, qui ont toutefois été appliquées efficacement à l'échelle industrielle. Cependant, la robustesse et la fiabilité de ce procédé ont été négligées à tort, car l'existence de quelques facteurs incontrôlables peut altérer la justesse des résultats obtenus et affecter d’écarts risquant de dégrader la qualité des pièces usinées, la productivité et le matériel usinant. Dans un premier temps, nous avons identifié les sources d’incertitudes relatives au procédé de tournage. Puis la quantification et la modélisation des incertitudes ainsi que la maîtrise des mesures de robustesse basée sur différents critères statistiques nous ont permis de développer une approche pour l’optimisation multi-objectifs des paramètres de coupe en nous basant sur une technique d’optimisation innovante de la classe des Soft-Computing, qui a permis de déterminer et de départager les optima performants, robustes et fiables. Nous avons, à cet effet, développé et implémenté sous Matlab™, un algorithme génétique efficient de type Monte Carlo-Genetic Algorithm, intégrant un mécanisme d’évaluation robuste de la fonction « fitness » basée sur les simulations de Monte-Carlo pour le seul calcul de la mesure de robustesse. Cette première approche a été validée, après une application illustrative pour la minimisation du coût et du temps de production sous contraintes des limitations de production liées au système Pièce-Outil-Machine, ayant permis la détermination des résultats performants et robustes, ainsi que leur identification. Cette approche a également montré des limitations concernant la satisfaction des contraintes de production imposées. Dans un deuxième temps, une approche fiabiliste pour l’optimisation multi-objectifs est proposée, introduisant un concept de fiabilité pragmatique basé sur des probabilités de défaillance pour contourner et maîtriser le risque de violation des contraintes d’optimisation stochastiques. Cette deuxième approche est basée sur l’algorithme génétique de tri non dominé probabiliste, dit P-NSGA-II, qui intègre les simulations Monte-Carlo pour un calcul précis aussi bien de la fiabilité, que de la robustesse. L’efficience et l'efficacité de cette approche ont été vérifiées par la résolution de deux problèmes numériques de référence. Les deux cas d’étude traités, qui sont d’une extrême complexité, sont relatifs aux opérations d’ébauche multi-passes et de finition, et se caractérisent par des espaces de recherche, respectivement «clos» et « déformé ». Dans les deux situations explorées, les solutions optimales obtenues par la mise en oeuvre de l'algorithme P-NSGA-II, sont analysées, discutées et comparées avec les résultats obtenus et publiés dans des travaux de recherche de références. En conclusion, cette approche a permis de générer et de départager de façon efficace et précise des solutions performantes, robustes et fiables

Subjects/Keywords: Modélisation; Tournage; Simulations Monte-Carlo

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

APA (6^th Edition):

Sahali, M. A. (2016). Evaluation des effets des paramètres du tournage : modélisation et optimisation multi-objectifs basées sur des méthodes de soft computing – stratégies et précision. (Thesis). Université M'Hamed Bougara Boumerdès. Retrieved from http://dlibrary.univ-boumerdes.dz:8080/handle/123456789/2938

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

Chicago Manual of Style (16^th Edition):

Sahali, Mohand Akli. “Evaluation des effets des paramètres du tournage : modélisation et optimisation multi-objectifs basées sur des méthodes de soft computing – stratégies et précision.” 2016. Thesis, Université M'Hamed Bougara Boumerdès. Accessed December 08, 2019. http://dlibrary.univ-boumerdes.dz:8080/handle/123456789/2938.

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

MLA Handbook (7^th Edition):

Sahali, Mohand Akli. “Evaluation des effets des paramètres du tournage : modélisation et optimisation multi-objectifs basées sur des méthodes de soft computing – stratégies et précision.” 2016. Web. 08 Dec 2019.

Vancouver:

Sahali MA. Evaluation des effets des paramètres du tournage : modélisation et optimisation multi-objectifs basées sur des méthodes de soft computing – stratégies et précision. [Internet] [Thesis]. Université M'Hamed Bougara Boumerdès; 2016. [cited 2019 Dec 08]. Available from: http://dlibrary.univ-boumerdes.dz:8080/handle/123456789/2938.

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

Council of Science Editors:

Sahali MA. Evaluation des effets des paramètres du tournage : modélisation et optimisation multi-objectifs basées sur des méthodes de soft computing – stratégies et précision. [Thesis]. Université M'Hamed Bougara Boumerdès; 2016. Available from: http://dlibrary.univ-boumerdes.dz:8080/handle/123456789/2938

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

University of Waterloo

3. Lee, Yong Hwan. Transition Matrix Monte Carlo Methods for Complex Systems.

Degree: 2019, University of Waterloo

URL: http://hdl.handle.net/10012/14525

► The aim of this thesis is to develop efficient transition matrix Monte Carlo simulation methods for complex systems(e.g., spin glasses) that enable one to construct… (more)

▼ The aim of this thesis is to develop efficient transition matrix Monte Carlo simulation methods for complex systems(e.g., spin glasses) that enable one to construct the transition matrix from which the density of states is calculated with high accuracy. In this thesis, I explore a series of the transition matrix Monte Carlo techniques that are newly developed to generate the density of states with high accuracy for various systems that exhibit phase transitions. The Ising model and the Potts model are used to demonstrate the performance of each methods. Especially, the specific heat curve of the two-dimensional Ising model is evaluated and compared to the exact result as a stringent accuracy test in many cases. I extend the \emph{monovariate} multicanonical transition matrix Monte Carlo method to a \emph{bivariate} version for the calculation of the joint density of states which depends on the energy and a second variable associated with the order parameter. This bivariate version is applied to the Edward-Anderson spin glass model which is one of the most challenging model in the field of computer simulation. After presenting the theoretical basis of the transition matrix Monte Carlo method, I explain the regulated temperature method which populates the transition matrix by the Metropolis algorithm with continuously varying temperature according to a certain schedule. I introduce new techniques that can produce the optimized temperature schedule in the context of the two-dimensional Ising model. Next I proceed to present the multicanonical transition matrix Monte Carlo method in which the transition matrix is constructed through the multicanonical iteration procedure. Although this method itself is faster than other existing techniques such as the broad histogram method and Wang-Landau algorithm, its simulation speed can be further increased by the renormalization idea which utilizes the simulation results for a small system to obtain an accurate initial estimate of the density of states for a large system through the convolution procedures. Especially a novel procedure about how to apply the renormalization idea in multiple dimensions is presented. To study the critical behavior of the spin glasses, to my knowledge for the first time, I employ the \emph{bivariate} multicanonical sampling to construct the transition tensor from which the joint density of states can be calculated with high accuracy. I introduce a calculation technique that transforms the massive transition tensor to a normal transition matrix to avoid the cumbersome manipulation of tensors. Using the joint density of states, Landau free energies, the probability distribution functions of spin overlap and Binder parameters are calculated. Contrary to the majority of the previous reports in the literature, the results of my method provide evidences that nonzero temperature phase transition occurs in the two-dimensional Ising spin glass. For the ± J Ising spin glass, the critical temperature obtained by my method is T_c/J \approx 0.45…

Subjects/Keywords: Monte Carlo simulations; spin glass

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

APA (6^th Edition):

Lee, Y. H. (2019). Transition Matrix Monte Carlo Methods for Complex Systems. (Thesis). University of Waterloo. Retrieved from http://hdl.handle.net/10012/14525

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

Chicago Manual of Style (16^th Edition):

Lee, Yong Hwan. “Transition Matrix Monte Carlo Methods for Complex Systems.” 2019. Thesis, University of Waterloo. Accessed December 08, 2019. http://hdl.handle.net/10012/14525.

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

MLA Handbook (7^th Edition):

Lee, Yong Hwan. “Transition Matrix Monte Carlo Methods for Complex Systems.” 2019. Web. 08 Dec 2019.

Vancouver:

Lee YH. Transition Matrix Monte Carlo Methods for Complex Systems. [Internet] [Thesis]. University of Waterloo; 2019. [cited 2019 Dec 08]. Available from: http://hdl.handle.net/10012/14525.

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

Council of Science Editors:

Lee YH. Transition Matrix Monte Carlo Methods for Complex Systems. [Thesis]. University of Waterloo; 2019. Available from: http://hdl.handle.net/10012/14525

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

University of Cambridge

4. Curk, Tine. Modelling multivalent interactons .

Degree: 2016, University of Cambridge

URL: https://www.repository.cam.ac.uk/handle/1810/266916

► A Multivalent entity, which could represent a protein, nanoparticle, polymer, virus or a lipid bilayer, has the ability to form multiple bonds to a substrate.… (more)

▼ A Multivalent entity, which could represent a protein, nanoparticle, polymer, virus or a lipid bilayer, has the ability to form multiple bonds to a substrate. Hence, a multivalent interaction can be strong, even if the individual bonds are weak. However, much more interestingly, multivalency enables the design of highly specific interactions using non-specific individual bonds. We attempt to rationalise multivalent effects using simple physical models complemented with numerical simulations. Based on physiochemical characteristics of multivalent binders, we aim to predict the overall strength of interaction and its sensitivity to variation in parameters. We start with a simple model of homo-multivalency, where all bonds are equivalent. Such systems can exhibit a super-selective response, which denotes the high sensitivity of the strength of multivalent binding to the number of accessible binding sites on the target surface. We present a theoretical analysis of systems of multivalent particles and show that a certain degree of disorder is necessary for super-selective behaviour. Moreover, we formulate a set of simple design rules for multivalent interactions that yield optimal selectivity. In the second stage, we expand the model to hetero-multivalency, accounting for multiple distinct types of binding partners. We consider targeting of cells based on a density profile of different membrane receptors types and demonstrate, that speci city towards a desired receptor density profile can be obtained. Hence, cells can be reliably targeted in the absence of specific markers. Crucially, we show that for optimal selectivity, individual bonds must be weak. Finally, we add information about specific geometry and positions of binding sites on the multivalent entity. We focus on molecular imprinting; the process whereby a polymer matrix is cross-linked in the presence of template molecules. The cross-linking process endows the polymer matrix with a chemical ‘memory’, such that the target molecules can subsequently be recognised by the matrix. We show how the binding multivalency and the polymer material properties affect the efficiency and selectivity of molecular imprinting.

Subjects/Keywords: multivalency; selectivity; Monte Carlo simulations; statistical mechanics

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APA (6^th Edition):

Curk, T. (2016). Modelling multivalent interactons . (Thesis). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/266916

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

Chicago Manual of Style (16^th Edition):

Curk, Tine. “Modelling multivalent interactons .” 2016. Thesis, University of Cambridge. Accessed December 08, 2019. https://www.repository.cam.ac.uk/handle/1810/266916.

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

MLA Handbook (7^th Edition):

Curk, Tine. “Modelling multivalent interactons .” 2016. Web. 08 Dec 2019.

Vancouver:

Curk T. Modelling multivalent interactons . [Internet] [Thesis]. University of Cambridge; 2016. [cited 2019 Dec 08]. Available from: https://www.repository.cam.ac.uk/handle/1810/266916.

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

Council of Science Editors:

Curk T. Modelling multivalent interactons . [Thesis]. University of Cambridge; 2016. Available from: https://www.repository.cam.ac.uk/handle/1810/266916

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

University of California – Irvine

5. Prytkova, Vera Dmitrievna. Development of multiple conformation Monte Carlo method and its application to protein aggregation in cataract formation.

Degree: Chemistry, 2018, University of California – Irvine

URL: http://www.escholarship.org/uc/item/0w31j57h

► Realistic biological conditions are characterized by high concentrations of biomolecular solutes. Protein conformations and protein-protein interactions can be affected by crowding. The inclusion of a… (more)

Subjects/Keywords: Chemistry; cataract; Monte Carlo simulations; protein aggregation

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

APA (6^th Edition):

Prytkova, V. D. (2018). Development of multiple conformation Monte Carlo method and its application to protein aggregation in cataract formation. (Thesis). University of California – Irvine. Retrieved from http://www.escholarship.org/uc/item/0w31j57h

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

Chicago Manual of Style (16^th Edition):

Prytkova, Vera Dmitrievna. “Development of multiple conformation Monte Carlo method and its application to protein aggregation in cataract formation.” 2018. Thesis, University of California – Irvine. Accessed December 08, 2019. http://www.escholarship.org/uc/item/0w31j57h.

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

MLA Handbook (7^th Edition):

Prytkova, Vera Dmitrievna. “Development of multiple conformation Monte Carlo method and its application to protein aggregation in cataract formation.” 2018. Web. 08 Dec 2019.

Vancouver:

Prytkova VD. Development of multiple conformation Monte Carlo method and its application to protein aggregation in cataract formation. [Internet] [Thesis]. University of California – Irvine; 2018. [cited 2019 Dec 08]. Available from: http://www.escholarship.org/uc/item/0w31j57h.

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

Council of Science Editors:

Prytkova VD. Development of multiple conformation Monte Carlo method and its application to protein aggregation in cataract formation. [Thesis]. University of California – Irvine; 2018. Available from: http://www.escholarship.org/uc/item/0w31j57h

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

6. Ulrich, Serge. Conformations and acid/base properties of an isolated weak polyelectrolyte and in the presence of oppositely charged nanoparticles: Monte Carlo simulations.

Degree: 2007, Université de Genève

URL: http://doc.rero.ch/record/8775

► Ce travail porte sur le développement et l'utilisation de simulations numériques du type Monte Carlo pour l'étude, dans différentes conditions physico-chimiques, des conformations et propriétés… (more)

Subjects/Keywords: Monte Carlo simulations

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

APA (6^th Edition):

Ulrich, S. (2007). Conformations and acid/base properties of an isolated weak polyelectrolyte and in the presence of oppositely charged nanoparticles: Monte Carlo simulations. (Thesis). Université de Genève. Retrieved from http://doc.rero.ch/record/8775

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

Chicago Manual of Style (16^th Edition):

Ulrich, Serge. “Conformations and acid/base properties of an isolated weak polyelectrolyte and in the presence of oppositely charged nanoparticles: Monte Carlo simulations.” 2007. Thesis, Université de Genève. Accessed December 08, 2019. http://doc.rero.ch/record/8775.

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

MLA Handbook (7^th Edition):

Ulrich, Serge. “Conformations and acid/base properties of an isolated weak polyelectrolyte and in the presence of oppositely charged nanoparticles: Monte Carlo simulations.” 2007. Web. 08 Dec 2019.

Vancouver:

Ulrich S. Conformations and acid/base properties of an isolated weak polyelectrolyte and in the presence of oppositely charged nanoparticles: Monte Carlo simulations. [Internet] [Thesis]. Université de Genève; 2007. [cited 2019 Dec 08]. Available from: http://doc.rero.ch/record/8775.

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

Council of Science Editors:

Ulrich S. Conformations and acid/base properties of an isolated weak polyelectrolyte and in the presence of oppositely charged nanoparticles: Monte Carlo simulations. [Thesis]. Université de Genève; 2007. Available from: http://doc.rero.ch/record/8775

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

7. Bulin, Anne-Laure. Processus de relaxation d’´énergie dans les nanoscintillateurs : Energy relaxation processes in nanoscintillators.

Degree: Docteur es, Physique, 2014, Université Claude Bernard – Lyon I

URL: http://www.theses.fr/2014LYO10195

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Ce travail porte sur l'étude de nanoparticules scintillatrices qui sont capables, par définition, de convertir un rayonnement ionisant en lumière visible ou proche UV. Si… (more)

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Ce travail porte sur l'étude de nanoparticules scintillatrices qui sont capables, par définition, de convertir un rayonnement ionisant en lumière visible ou proche UV. Si le processus de scintillation est actuellement bien connu dans le cas des matériaux macroscopiques, les perturbations susceptibles d'apparaître pour des nanomatériaux le sont moins. En effet, des modifications peuvent être induites par le confinement spatial et les spécificités de structure propres aux nanomatériaux. L'étude de ces perturbations constitue l'objet de cette thèse. Le manuscrit se divise en trois parties. La première vise à quantifier la fraction d'énergie qui se dépose dans une assemblée de nanoparticules après interaction avec un photon haute énergie (X ) ou en réalisant des simulations Monte Carlo basées sur le code de calcul Geant4. La deuxième partie présente un travail expérimental exploratoire qui consiste à comparer des mesures de spectroscopie résolue en temps pour des nanoparticules et un monocristal afin d'extraire des informations sur les étapes de thermalisation et de recombinaison radiative spécifiques aux nanoparticules. La dernière partie de ce manuscrit présente l'étude d'une application novatrice des nanoscintillateurs comme agents thérapeutiques. Ils sont alors utilisés pour activer sous excitation X l'effet photodynamique, base d'une thérapie anti-cancéreuse actuellement limitée au traitement de lésions superficielles

This work deals with scintillating nanoparticles, material able to convert ionizing radiations into visible or Ultra-Violet light. The scintillation process is currently well-known for bulk materials. However, for nanomaterials, several steps of the scintillation process are likely to be slightly modified mainly because of the spatial confinement of charges and the structure specificities in nanomaterials. The study of such perturbations is the aim of this thesis. The manuscript is divided into three parts. The first one aims to quantify the amount of deposited energy within a set of nanoparticles after the interaction with a high energy photon (X or –rays). We thus developed Monte Carlo simulations with the Geant4 toolkit to quantify this energy. The second part presents an exploratory experimental study that consists in comparing time resolved spectroscopy measurements for nanoparticles and a single crystal. The aim is to extract a few tendencies on the thermalization and on the radiative recombination processes specific to nanoscintillators. The last part of this thesis presents an application of nanoscintillators as therapeutic agents. In that case, they are used to activate the photodynamic effect under X-ray irradiation. This last effect is the basis of the photodynamic therapy, an anticancer treatment currently limited to superficial tumors

Advisors/Committee Members: Dujardin, Christophe (thesis director), Gacoin, Thierry (thesis director).

Subjects/Keywords: Nanoscintillateur; Transfert d'énergie; Radioluminescence; Simulations Monte Carlo; Nanoscintillator; Energy transfer; Radioluminescence; Monte Carlo simulations; 535

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

APA (6^th Edition):

Bulin, A. (2014). Processus de relaxation d’´énergie dans les nanoscintillateurs : Energy relaxation processes in nanoscintillators. (Doctoral Dissertation). Université Claude Bernard – Lyon I. Retrieved from http://www.theses.fr/2014LYO10195

Chicago Manual of Style (16^th Edition):

Bulin, Anne-Laure. “Processus de relaxation d’´énergie dans les nanoscintillateurs : Energy relaxation processes in nanoscintillators.” 2014. Doctoral Dissertation, Université Claude Bernard – Lyon I. Accessed December 08, 2019. http://www.theses.fr/2014LYO10195.

MLA Handbook (7^th Edition):

Bulin, Anne-Laure. “Processus de relaxation d’´énergie dans les nanoscintillateurs : Energy relaxation processes in nanoscintillators.” 2014. Web. 08 Dec 2019.

Vancouver:

Bulin A. Processus de relaxation d’´énergie dans les nanoscintillateurs : Energy relaxation processes in nanoscintillators. [Internet] [Doctoral dissertation]. Université Claude Bernard – Lyon I; 2014. [cited 2019 Dec 08]. Available from: http://www.theses.fr/2014LYO10195.

Council of Science Editors:

Bulin A. Processus de relaxation d’´énergie dans les nanoscintillateurs : Energy relaxation processes in nanoscintillators. [Doctoral Dissertation]. Université Claude Bernard – Lyon I; 2014. Available from: http://www.theses.fr/2014LYO10195

8. Pedroza, Luana Sucupira. Desenvolvimento de novas aproximações para simulações ab initio.

Degree: PhD, Física, 2010, University of São Paulo

URL: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-28032011-155857/ ;

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Simulações computacionais são ferramentas essenciais para a compreensão num nível microscópico de diversos fenômenos que ocorrem na natureza. Em particular, simulações ab initio, isto é,… (more)

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Simulações computacionais são ferramentas essenciais para a compreensão num nível microscópico de diversos fenômenos que ocorrem na natureza. Em particular, simulações ab initio, isto é, de primeiros princípios, podem predizer novas propriedades e auxiliar na interpretação de resultados experimentais, sem a necessidade de potenciais empíricos os quais são ajustados para uma específica configuração do sistema. No entanto, mesmo para simulações ab initio são necessárias aproximações tanto para o cálculo de estrutura eletrônica quanto para a descrição dos movimentos nucleares. Nesta tese, novas aproximações para o funcional de energia de troca e correlação da Teoria do Funcional da Densidade (DFT) são propostas e testadas no cálculo de estrutura eletrônica de átomos, moléculas e sólidos. Para a descrição dos movimentos nucleares a técnica de Monte Carlo é utilizada, porém as energias totais são obtidas com a DFT. Propomos também uma nova metodologia que permite descrever movimentos intramoleculares de sistemas cujas frequências de vibração não podem ser tratadas classicamente. Como aplicações estudamos aglomerados de água e água líquida, mostrando a relevância dessa nova metodologia na descrição de propriedades estruturais, vibracionais e de momento de dipolo desses sistemas.

Computer simulations are essential tools for a microscopic understanding of many processes that occur in nature. In particular, ab initio simulations, i.e., first principles simulations, can predict new properties and support experimental results, without the need to use empirical potentials which are fitted for a specific configuration of the system. However, even in ab initio simulations it is necessary to do approximations for the electronic structure calculations and for the description of the nuclear movements. In this thesis, new approximations for the exchange-correlation energy functional of Density Functional Theory (DFT) are proposed and tested for atoms, molecules and solids. The description of the nuclear movements was done using the Monte Carlo technique, however the total energy calculations were obtained by DFT. We also propose a new methodology which allows the description of intramolecular movements whose vibrational frequencies can not be treated classically. As an illustration, we have studied water clusters and liquid water, showing the relevance of this new methodology on the description of structural, vibrational and of the dipole moment of these systems.

Advisors/Committee Members: Silva, Antonio Jose Roque da.

Subjects/Keywords: Density Functional Theory; Monte Carlo simulations; Simulações Monte Carlo; Teoria do Funcional da Densidade

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APA (6^th Edition):

Pedroza, L. S. (2010). Desenvolvimento de novas aproximações para simulações ab initio. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/43/43134/tde-28032011-155857/ ;

Chicago Manual of Style (16^th Edition):

Pedroza, Luana Sucupira. “Desenvolvimento de novas aproximações para simulações ab initio.” 2010. Doctoral Dissertation, University of São Paulo. Accessed December 08, 2019. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-28032011-155857/ ;.

MLA Handbook (7^th Edition):

Pedroza, Luana Sucupira. “Desenvolvimento de novas aproximações para simulações ab initio.” 2010. Web. 08 Dec 2019.

Vancouver:

Pedroza LS. Desenvolvimento de novas aproximações para simulações ab initio. [Internet] [Doctoral dissertation]. University of São Paulo; 2010. [cited 2019 Dec 08]. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-28032011-155857/ ;.

Council of Science Editors:

Pedroza LS. Desenvolvimento de novas aproximações para simulações ab initio. [Doctoral Dissertation]. University of São Paulo; 2010. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-28032011-155857/ ;

9. Μακρής, Δημήτρης. Εφαρμογή του κώδικα Μόντε Κάρλο PENELOPE στην προσομοίωση κλινικών και φυσικών προβλημάτων ακτινοθεραπευτικής ογκολογίας.

Degree: 2013, University of Patras

URL: http://hdl.handle.net/10889/6534

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Ο PENELOPE αποτέλει σήμερα έναν ιδιαίτερα διαδεδομένο κώδικα στον τομέα της φυσικής αλληλεπιδράσεων φωτονίων και ηλεκτρονίων με την ύλη. Τα χαρακτηριστικά του είναι τέτοια, ώστε… (more)

Subjects/Keywords: Προσομοίωση; Μέθοδος Monte Carlo; Ακτινοθεραπεία; 16.994 064 2; Simulations; Monte Carlo method; Radiotherapy; Penelope

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

APA (6^th Edition):

Μακρής, �. (2013). Εφαρμογή του κώδικα Μόντε Κάρλο PENELOPE στην προσομοίωση κλινικών και φυσικών προβλημάτων ακτινοθεραπευτικής ογκολογίας. (Masters Thesis). University of Patras. Retrieved from http://hdl.handle.net/10889/6534

Chicago Manual of Style (16^th Edition):

Μακρής, Δημήτρης. “Εφαρμογή του κώδικα Μόντε Κάρλο PENELOPE στην προσομοίωση κλινικών και φυσικών προβλημάτων ακτινοθεραπευτικής ογκολογίας.” 2013. Masters Thesis, University of Patras. Accessed December 08, 2019. http://hdl.handle.net/10889/6534.

MLA Handbook (7^th Edition):

Μακρής, Δημήτρης. “Εφαρμογή του κώδικα Μόντε Κάρλο PENELOPE στην προσομοίωση κλινικών και φυσικών προβλημάτων ακτινοθεραπευτικής ογκολογίας.” 2013. Web. 08 Dec 2019.

Vancouver:

Μακρής �. Εφαρμογή του κώδικα Μόντε Κάρλο PENELOPE στην προσομοίωση κλινικών και φυσικών προβλημάτων ακτινοθεραπευτικής ογκολογίας. [Internet] [Masters thesis]. University of Patras; 2013. [cited 2019 Dec 08]. Available from: http://hdl.handle.net/10889/6534.

Council of Science Editors:

Μακρής �. Εφαρμογή του κώδικα Μόντε Κάρλο PENELOPE στην προσομοίωση κλινικών και φυσικών προβλημάτων ακτινοθεραπευτικής ογκολογίας. [Masters Thesis]. University of Patras; 2013. Available from: http://hdl.handle.net/10889/6534

Uniwersytet im. Adama Mickiewicza w Poznaniu

10. Lewandowski, Krzysztof. Polimerowe struktury globularne i micelarne badane metodami symulacji komputerowych .

Degree: 2012, Uniwersytet im. Adama Mickiewicza w Poznaniu

URL: http://hdl.handle.net/10593/3969

► Polimery to fascynujące makromolekuły, które posiadają zdolność do samoorganizacji się w najróżniejsze nanostrutkury. Najbardziej podstawową strukturą jest globula – pojedynczy łańcuch o kształcie sfery. Kolejną,… (more)

Subjects/Keywords: Polimer; Polymer; Globula; Globule; Micela; Micell; Symulacje; Simulations; Monte Carlo; Monte Carlo

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

APA (6^th Edition):

Lewandowski, K. (2012). Polimerowe struktury globularne i micelarne badane metodami symulacji komputerowych . (Doctoral Dissertation). Uniwersytet im. Adama Mickiewicza w Poznaniu. Retrieved from http://hdl.handle.net/10593/3969

Chicago Manual of Style (16^th Edition):

Lewandowski, Krzysztof. “Polimerowe struktury globularne i micelarne badane metodami symulacji komputerowych .” 2012. Doctoral Dissertation, Uniwersytet im. Adama Mickiewicza w Poznaniu. Accessed December 08, 2019. http://hdl.handle.net/10593/3969.

MLA Handbook (7^th Edition):

Lewandowski, Krzysztof. “Polimerowe struktury globularne i micelarne badane metodami symulacji komputerowych .” 2012. Web. 08 Dec 2019.

Vancouver:

Lewandowski K. Polimerowe struktury globularne i micelarne badane metodami symulacji komputerowych . [Internet] [Doctoral dissertation]. Uniwersytet im. Adama Mickiewicza w Poznaniu; 2012. [cited 2019 Dec 08]. Available from: http://hdl.handle.net/10593/3969.

Council of Science Editors:

Lewandowski K. Polimerowe struktury globularne i micelarne badane metodami symulacji komputerowych . [Doctoral Dissertation]. Uniwersytet im. Adama Mickiewicza w Poznaniu; 2012. Available from: http://hdl.handle.net/10593/3969

11. Deshayes, Quentin. Les isotopes d'azote au-delà de la limite de stabilité neutronique : 23N, 24N et 25N : Nitrogen isotopes beyond the neutron drip line : 23N, 24N et 25N.

Degree: Docteur es, Physique, 2017, Normandie

URL: http://www.theses.fr/2017NORMC243

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Afin d'étudier les limites d'existence de la chaîne isotopique des azotes, une expérience a été menée au RIBF-RIKEN en utilisant le spectromètre SAMURAI couplé au… (more)

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Afin d'étudier les limites d'existence de la chaîne isotopique des azotes, une expérience a été menée au RIBF-RIKEN en utilisant le spectromètre SAMURAI couplé au détecteur de neutrons NEBULA. Les systèmes étudiés - 23N*, 24N et 25N ont été produits via des réactions de knockout de quelques nucléons ou de fragmentation à partir de faisceau secondaires de haute énergie (~250 MeV/nucléon). La méthode utilisée pour caractériser ces systèmes est celle de la masse invariante qui nécessite la cinématique complète des réactions étudiées. Pour interpréter les résultats, une simulation de la totalité du dispositif expérimental a été utilisée. L'étalonnage des détecteurs et les techniques d'analyse ont été testés en sondant l'état fondamental connu du 16B. Dans le cas du 23N, une étude de spectroscopie gamma en vol a permis de confirmer qu'il ne possédait pas d'état excité lié. Nous avons pu le sonder à travers 3 voies de réactions distinctes : Le knockout d'un proton du 24O, la fragmentation à partir du 27Ne et la diffusion inélastique. Dans tous les cas, nous avons observé une résonance l=0 à environ 3,5 MeV d'énergie d'excitation. Cette résonance a été interprétée, en s'appuyant sur des calculs de modèle en couche, comme le premier état excité du 23N de spin parité Jpi=3/2-. Dans l'ensemble des voies une seconde résonance possédant une énergie d'excitation d'environ 5 MeV était nécessaire pour décrire les spectres en énergie-relative fragment-neutron mesurés.Le 24N a été observé pour la première fois lors de notre expérience comme une résonance autour de 1,3 MeV au dessus du seuil d'émission neutron. Nous avons pu sonder ce système via 4 réactions, le knockout de deux ou trois protons respectivement du 26F et du 27Ne et des réactions de fragmentation à partir du 27F et du 28Ne. L'ensemble de ces spectres peut être ajusté à l'aide d'une résonance l=2. Des considérations théoriques simples nous suggèrent que cette dernière correspond au doublet 2-,1- prédit comme l'état fondamental du 24N par le modèle en couche.Le 25N a également été observé pour la première fois lors de notre expérience. Malgré une statistique relativement limitée, les spectres des réactions de knockout de deux et trois protons du 27F et 28Ne, montrent une structure claire environ 1,7 MeV au dessus du seuil d'émission de deux neutrons qui peut être identifiée comme l'état fondamental 1/2- prédit par le modèle en couche.

To study the most neutron-rich nitrogen isotopes an experiment has been undertaken at the RIBF-RIKEN using the SAMURAI spectrometer and NEBULA neutron array. The nuclei of interest - 23N*, 24N and 25N - were produced via nucleon knockout and fragmentation reactions from high-energy (~250 MeV/nucleon) secondary beams. The technique of invariant-mass spectroscopy, which requires the measurement in complete kinematics of the beam-like reaction products, was employed to characterise these unbound systems. In the case of the 23N, in-flight gamma-ray spectroscopy was performed and it has been possible to confirm that it has no bound excited…

Advisors/Committee Members: Marqués, Miguel (thesis director).

Subjects/Keywords: Masse invariante; Analyse de données; Simulations Monte Carlo; Nuclear Physics; Nuclear structure; Spectroscopy; Data analysis; Invariant Mass; Monte Carlo simulations

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

APA (6^th Edition):

Deshayes, Q. (2017). Les isotopes d'azote au-delà de la limite de stabilité neutronique : 23N, 24N et 25N : Nitrogen isotopes beyond the neutron drip line : 23N, 24N et 25N. (Doctoral Dissertation). Normandie. Retrieved from http://www.theses.fr/2017NORMC243

Chicago Manual of Style (16^th Edition):

Deshayes, Quentin. “Les isotopes d'azote au-delà de la limite de stabilité neutronique : 23N, 24N et 25N : Nitrogen isotopes beyond the neutron drip line : 23N, 24N et 25N.” 2017. Doctoral Dissertation, Normandie. Accessed December 08, 2019. http://www.theses.fr/2017NORMC243.

MLA Handbook (7^th Edition):

Deshayes, Quentin. “Les isotopes d'azote au-delà de la limite de stabilité neutronique : 23N, 24N et 25N : Nitrogen isotopes beyond the neutron drip line : 23N, 24N et 25N.” 2017. Web. 08 Dec 2019.

Vancouver:

Deshayes Q. Les isotopes d'azote au-delà de la limite de stabilité neutronique : 23N, 24N et 25N : Nitrogen isotopes beyond the neutron drip line : 23N, 24N et 25N. [Internet] [Doctoral dissertation]. Normandie; 2017. [cited 2019 Dec 08]. Available from: http://www.theses.fr/2017NORMC243.

Council of Science Editors:

Deshayes Q. Les isotopes d'azote au-delà de la limite de stabilité neutronique : 23N, 24N et 25N : Nitrogen isotopes beyond the neutron drip line : 23N, 24N et 25N. [Doctoral Dissertation]. Normandie; 2017. Available from: http://www.theses.fr/2017NORMC243

12. Gaillard, Philippe. Modélisation de la croissance de boîtes quantiques sous contrainte élastique : Modeling the growth of quantum dots under elastic strain.

Degree: Docteur es, Matière condensée et Nanosciences, 2014, Aix Marseille Université

URL: http://www.theses.fr/2014AIXM4303

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La formation et la morphologie des boîtes quantiques est un sujet d'un grand intérêt, ces structures ayant de nombreuses application potentielles, en particulier en microélectronique… (more)

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La formation et la morphologie des boîtes quantiques est un sujet d'un grand intérêt, ces structures ayant de nombreuses application potentielles, en particulier en microélectronique et optoélectronique. Cette thèse porte sur l'étude théorique et numérique de la croissance et de la morphologie d'ilots par épitaxie par jet moléculaire. Un premier modèle de croissance est une étude non-linéaire de l'instabilité de type Asaro-Tiller-Grinfeld, il convient pour les systèmes à faibles désaccords de maille, et est plus spécifiquement appliquée au cas où le désaccord de maille est anisotrope (voir le cas du GaN sur AlGaN). Le calcul de l'instabilité que nous avons effectué prend en compte les effets élastiques causés par le désaccord de maille, les effets de mouillage et les effets d'évaporation. La résolution numérique de l'instabilité nous permet de constater une croissance plus rapide dans le cas anisotrope comparé au cas isotrope, ainsi que la croissance d'ilots fortement anisotropes.Le deuxième modèle est basé sur des simulations Monte Carlo cinétiques, qui permettent de décrire la nucléation d'ilots 3D. Ces simulations sont utilisées pour les systèmes à fort désaccord de maille, comme Ge sur Si. Nos simulations prennent en compte la diffusion des adatomes, les effets élastiques, et un terme simulant la présence de facettes (105). Des ilots pyramidaux se formaent, conformément aux expériences et subissent un mûrissement interrompu. Les résultats obtenus ont été comparés au cas de la nucléation 2D, et on retrouve en particulier une densité d'ilots en loi de puissance par rapport au rapport D/F du coefficient de diffusion et du flux de déposition.

The growth and morphology of quantum dots is currently a popular subject as these structures have numerous potential uses, specifically in microelectronics and optoelectronics. Control of the size, shape and distribution of these dots is of critical importance for the uses that are being considered. This thesis presents a theoretical and numerical study of the growth of islands during molecular beam epitaxy. In order to study these dots, we used two models : a nonlinear study of an Asaro-Tiller-Grinfeld like instability, and kinetic Monte Carlo simulations. The first model is appropriate for low misfit systems, and is detailed in the case where misfit is anisotropic (this is the case when depositing GaN on AlGaN). In this case we took into account elastic effects, wetting effects and evaporation. Numerical calculations show faster growth, compared to the isotropic misfit case, and the growth of strongly anisotropic islands.The second model is based on kinetic Monte Carlo simulations that can describe 3D island nucleation. We use these simulations to study systems with high misfits, specifically Ge on Si. Adatom diffusion on a surface is considered and takes into account elastic effects, and surface energy anisotropy, that allows us to stabilize (105) facets. Simulation results show the growth of pyramid-shaped 3D islands, as observed in experiments, and their ripening is…

Advisors/Committee Members: Frisch, Thomas (thesis director), Aqua, Jean-Noël (thesis director).

Subjects/Keywords: Hétéro-Épitaxie; Nanostructures; Simulations Monte Carlo cinétiques; Instabilités; Contraintes élastiques; Hetero-Epitaxy; Nanostructures; Kinetic Monte Carlo simulations; Instabilities; Elastic constraints

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

APA (6^th Edition):

Gaillard, P. (2014). Modélisation de la croissance de boîtes quantiques sous contrainte élastique : Modeling the growth of quantum dots under elastic strain. (Doctoral Dissertation). Aix Marseille Université. Retrieved from http://www.theses.fr/2014AIXM4303

Chicago Manual of Style (16^th Edition):

Gaillard, Philippe. “Modélisation de la croissance de boîtes quantiques sous contrainte élastique : Modeling the growth of quantum dots under elastic strain.” 2014. Doctoral Dissertation, Aix Marseille Université. Accessed December 08, 2019. http://www.theses.fr/2014AIXM4303.

MLA Handbook (7^th Edition):

Gaillard, Philippe. “Modélisation de la croissance de boîtes quantiques sous contrainte élastique : Modeling the growth of quantum dots under elastic strain.” 2014. Web. 08 Dec 2019.

Vancouver:

Gaillard P. Modélisation de la croissance de boîtes quantiques sous contrainte élastique : Modeling the growth of quantum dots under elastic strain. [Internet] [Doctoral dissertation]. Aix Marseille Université 2014. [cited 2019 Dec 08]. Available from: http://www.theses.fr/2014AIXM4303.

Council of Science Editors:

Gaillard P. Modélisation de la croissance de boîtes quantiques sous contrainte élastique : Modeling the growth of quantum dots under elastic strain. [Doctoral Dissertation]. Aix Marseille Université 2014. Available from: http://www.theses.fr/2014AIXM4303

13. Darvas, Marias. Modélisation d'interfaces par simulations numériques : des polymères en solutions à la troposphère : computer simulations in modeling interfacial phenomena : from polymer solutions to the tropospher.

Degree: Docteur es, Physique, 2012, Besançon; Université Eötvös Lorand (Budapest. Hongrie)

URL: http://www.theses.fr/2012BESA2009

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Ce travail a pour objectif de montrer la capacité des simulations numériques à modéliser les phénomènes aux interfaces solides et liquides. Dans le travail sur… (more)

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Ce travail a pour objectif de montrer la capacité des simulations numériques à modéliser les phénomènes aux interfaces solides et liquides. Dans le travail sur les interfaces solides, la méthode GCMC a été utilisée pour simuler l'isotherme d'adsorption de !'acétaldéhyde sur la glace dans les conditions de la haute troposphère, puis l'adsorption de composés organiques bi-fonctionnalisés sur la glace a été caractérisée par dynamique moléculaire avec pour objectif d'interpréter des résl1ltats expérimentaux de la littérature. Une partie de ce travail a été consacrée à la circulation du diagramme de phase (p,T) d'aérosols organiques (acide oxalique et malonique) clans les conditions troposphériques afin d'étudier la capacité de ces aérosols à jouer le rôle de noyaux de condensation pour les particules de glace. Le travail sur les interfaces liquides a concerné tout d'abord l'adsorption compétitive de polymères et de smfactants à la surface de l'eau. Il s'appuie sur une description très précise, par simulation, de la structure et de la dynamique de la surface des systèmes considérés. La deuxième partie des travaux sur les interfaces liquides s'est intéressée à la caractérisation du transfert d'ions à travers une interface liquide/liquide par le biais du calcul des variations de l'énergie libre du système au cours du transfc1i. Afin d'obtenir une description très rigoureuse des détails des processus mis enjeu, une méthode spécifique a été développée dans cette thèse pour calculer le profil d'énergie libre en tenant compte directement du caractère très dynamique de l'interface.

This work aims to demonstrate the ability of numerical simulations to mode] solid · and liquid interfaces. In the work on the solid interfaces, the GCMC method was used to sin:rnlatc the ads011Jtion isotherrn of acetaldehyde on ice under the conditions of the ·upper tropospherc and the molecular dynamics method was usecl to characterize the adsorption of difünctionalized organic compounds on ice, aiming at interpreting experimental results. Part of this work was devotcd to the simulation of the phase diagrarn (p, T) of organic aerosols (oxalic acid and malonic) in tropospberic conditions to study the ability of aerosols to act as condensation nuclei for icc particlcs. The work: on liquid interfaces concerned firstly the competitive adsorption of polymcrs and surfactants at the water surface. It is based on a very precise desc1iption, by mnncrical simulation, of the structure émd dynamics cif the surface of the considered systems. The second pari of the work on liquid interfaces bas focused on the characterization of ion transfer across a liquid/liquid interface through the calculations of the free energy variations of the system during the transfo·. To obtain a rigorous desc1iptio11 of the details of the corresponding processes, a specific method was developed in this thesis to calculate the free energy profile while taking into account tbe dynamics of the interface.

Advisors/Committee Members: Picaud, Sylvain (thesis director), Jedlovszky, Pal (thesis director).

Subjects/Keywords: Simulations numériques; Interfaces; Glace; Monte Carlo; Numerical simulations; Interfaces; Ice; Monte Carlo; Polymer solutions; Molecular Dynamics; Organic aerosols; 530

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

APA (6^th Edition):

Darvas, M. (2012). Modélisation d'interfaces par simulations numériques : des polymères en solutions à la troposphère : computer simulations in modeling interfacial phenomena : from polymer solutions to the tropospher. (Doctoral Dissertation). Besançon; Université Eötvös Lorand (Budapest. Hongrie). Retrieved from http://www.theses.fr/2012BESA2009

Chicago Manual of Style (16^th Edition):

Darvas, Marias. “Modélisation d'interfaces par simulations numériques : des polymères en solutions à la troposphère : computer simulations in modeling interfacial phenomena : from polymer solutions to the tropospher.” 2012. Doctoral Dissertation, Besançon; Université Eötvös Lorand (Budapest. Hongrie). Accessed December 08, 2019. http://www.theses.fr/2012BESA2009.

MLA Handbook (7^th Edition):

Darvas, Marias. “Modélisation d'interfaces par simulations numériques : des polymères en solutions à la troposphère : computer simulations in modeling interfacial phenomena : from polymer solutions to the tropospher.” 2012. Web. 08 Dec 2019.

Vancouver:

Darvas M. Modélisation d'interfaces par simulations numériques : des polymères en solutions à la troposphère : computer simulations in modeling interfacial phenomena : from polymer solutions to the tropospher. [Internet] [Doctoral dissertation]. Besançon; Université Eötvös Lorand (Budapest. Hongrie); 2012. [cited 2019 Dec 08]. Available from: http://www.theses.fr/2012BESA2009.

Council of Science Editors:

Darvas M. Modélisation d'interfaces par simulations numériques : des polymères en solutions à la troposphère : computer simulations in modeling interfacial phenomena : from polymer solutions to the tropospher. [Doctoral Dissertation]. Besançon; Université Eötvös Lorand (Budapest. Hongrie); 2012. Available from: http://www.theses.fr/2012BESA2009

14. Perrot, Yann. Evaluation de la dose déposée par des faisceaux d'électrons en radiothérapie dans des fantômes voxelisés en utilisant la plateforme de simulation Monte Carlo GATE fondée sur GEANT4 dans un environnement de grille : Evaluation of the dose deposited by electron beams in radiotherapy in voxelized phantoms using the Monte Carlo GATE simulation platform based on GEANT4 in a grid environment.

Degree: Docteur es, Physique Corpusculaire, 2011, Université Blaise-Pascale, Clermont-Ferrand II

URL: http://www.theses.fr/2011CLF22188

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La planification de traitement en radiothérapie nécessite un calcul précis de la dose délivrée au patient. La méthode la plus fiable pour y parvenir est… (more)

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La planification de traitement en radiothérapie nécessite un calcul précis de la dose délivrée au patient. La méthode la plus fiable pour y parvenir est la simulation du transport des particules par technique Monte Carlo. Cette thèse constitue la première étude concernant la validation de la plateforme de simulation Monte Carlo GATE (GEANT4 Application for Tomographic Emission), basée sur les librairies de GEANT4 (GEometry ANd Tracking), pour le calcul de la dose absorbée déposée par des faisceaux d’électrons. L’objectif de cette thèse est de montrer que GATE/GEANT4 est capable d’atteindre le niveau d’exigences requis pour le calcul de la dose absorbée lors d’une planification de traitement, dans des situations où les algorithmes analytiques, actuellement utilisés dans les services de radiothérapie, n’atteignent pas un niveau de précision satisfaisant. L’enjeu est de prouver que GATE/GEANT4 est adapté pour la planification de traitement utilisant des électrons et capable de rivaliser avec d’autres codes Monte Carlo reconnus. Cet enjeu a été démontré par la simulation avec GATE/GEANT4 de faisceaux et des sources d’électrons réalistes utilisées en radiothérapie externe ou en radiothérapie moléculaire et la production de distributions de dose absorbée en accord avec les mesures expérimentales et avec d’autres codes Monte Carlo de référence pour la physique médicale. Par ailleurs, des recommandations quant à l’utilisation des paramètres de simulation à fixer, assurant un calcul de la distribution de dose absorbée satisfaisant les spécifications en radiothérapie, sont proposées.

Radiation therapy treatment planning requires accurate determination of absorbed dose in the patient. Monte Carlo simulation is the most accurate method for solving the transport problem of particles in matter. This thesis is the first study dealing with the validation of the Monte Carlo simulation plateform GATE (GEANT4 Application for Tomographic Emission), based on GEANT4 (GEometry And Tracking) libraries, for the computation of absorbed dose deposited by electron beams. This thesis aims at demonstrating that GATE/GEANT4 calculations are able to reach treatment planning requirements in situations where analatycal algorithms are not satisfactory. The goal is to prove that GATE/GEANT4 is useful for treatment planning using electrons and competes with well validated Monte Carlo codes. This is demonstrated by the simulations with GATE/GEANT4 of realistic electron beams and electron sources used for external radiation therapy or targeted radiation therapy. The computed absorbed dose distributions are in agreement with experimental measurements and/or calculations from other Monte Carlo codes. Furthermore, guidelines are proposed to fix the physics parameters of the GATE/GEANT4 simulations in order to ensure the accuracy of absorbed dose calculations according to radiation therapy requirements.

Advisors/Committee Members: Breton, Vincent (thesis director).

Subjects/Keywords: Radiothérapie; Faisceaux d’électrons; Simulations Monte Carlo; GATE/GEANT4; Radiation therapy; Electron beams; Monte Carlo simulations; GATE/GEANT4

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

APA (6^th Edition):

Perrot, Y. (2011). Evaluation de la dose déposée par des faisceaux d'électrons en radiothérapie dans des fantômes voxelisés en utilisant la plateforme de simulation Monte Carlo GATE fondée sur GEANT4 dans un environnement de grille : Evaluation of the dose deposited by electron beams in radiotherapy in voxelized phantoms using the Monte Carlo GATE simulation platform based on GEANT4 in a grid environment. (Doctoral Dissertation). Université Blaise-Pascale, Clermont-Ferrand II. Retrieved from http://www.theses.fr/2011CLF22188

Chicago Manual of Style (16^th Edition):

Perrot, Yann. “Evaluation de la dose déposée par des faisceaux d'électrons en radiothérapie dans des fantômes voxelisés en utilisant la plateforme de simulation Monte Carlo GATE fondée sur GEANT4 dans un environnement de grille : Evaluation of the dose deposited by electron beams in radiotherapy in voxelized phantoms using the Monte Carlo GATE simulation platform based on GEANT4 in a grid environment.” 2011. Doctoral Dissertation, Université Blaise-Pascale, Clermont-Ferrand II. Accessed December 08, 2019. http://www.theses.fr/2011CLF22188.

MLA Handbook (7^th Edition):

Perrot, Yann. “Evaluation de la dose déposée par des faisceaux d'électrons en radiothérapie dans des fantômes voxelisés en utilisant la plateforme de simulation Monte Carlo GATE fondée sur GEANT4 dans un environnement de grille : Evaluation of the dose deposited by electron beams in radiotherapy in voxelized phantoms using the Monte Carlo GATE simulation platform based on GEANT4 in a grid environment.” 2011. Web. 08 Dec 2019.

Vancouver:

Perrot Y. Evaluation de la dose déposée par des faisceaux d'électrons en radiothérapie dans des fantômes voxelisés en utilisant la plateforme de simulation Monte Carlo GATE fondée sur GEANT4 dans un environnement de grille : Evaluation of the dose deposited by electron beams in radiotherapy in voxelized phantoms using the Monte Carlo GATE simulation platform based on GEANT4 in a grid environment. [Internet] [Doctoral dissertation]. Université Blaise-Pascale, Clermont-Ferrand II; 2011. [cited 2019 Dec 08]. Available from: http://www.theses.fr/2011CLF22188.

Council of Science Editors:

Perrot Y. Evaluation de la dose déposée par des faisceaux d'électrons en radiothérapie dans des fantômes voxelisés en utilisant la plateforme de simulation Monte Carlo GATE fondée sur GEANT4 dans un environnement de grille : Evaluation of the dose deposited by electron beams in radiotherapy in voxelized phantoms using the Monte Carlo GATE simulation platform based on GEANT4 in a grid environment. [Doctoral Dissertation]. Université Blaise-Pascale, Clermont-Ferrand II; 2011. Available from: http://www.theses.fr/2011CLF22188

15. Peucelle, Cécile. Spatial fractionation of the dose in charged particle therapy : Fractionnement spatial de la dose en radiothérapie par particules chargées.

Degree: Docteur es, Radio et hadron-thérapies, 2016, Paris Saclay

URL: http://www.theses.fr/2016SACLS363

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Malgré de récentes avancées, les traitements par radiothérapie (RT) demeurent insatisfaisants : la tolérance des tissus sains aux rayonnements limite la délivrance de fortes doses (potentiellement… (more)

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Malgré de récentes avancées, les traitements par radiothérapie (RT) demeurent insatisfaisants : la tolérance des tissus sains aux rayonnements limite la délivrance de fortes doses (potentiellement curatives) à la tumeur. Pour remédier à ce problème, de nouvelles approches basées sur des modes de dépôt de dose innovants sont aujourd’hui à l’étude. Parmi ces approches, la technique synchrotron “Minibeam Radiation Therapy” (MBRT) a démontré sa capacité à élever la résistance des tissus sains aux rayonnements, ainsi qu’à induire un important retard de croissance tumorale. La MBRT combine des faisceaux submillimétriques à un fractionnement spatial de la dose. Dans ce contexte, l’alliance de la balistique plus avantageuse des particules chargées (et leur sélectivité biologique) à la préservation des tissus sains observée en MBRT permettrait de préserver d’avantage les tissus sains. Cette stratégie innovante a été explorée durant ce travail de thèse. Deux voies ont notamment été étudiées: la MBRT par faisceaux de protons (pMBRT), et d’ions très lourds. Premièrement, la preuve de concept expérimentale de la pMBRT a été réalisée dans un centre clinique (Institut Curie, Centre de Protonthérapie d’Orsay). De plus, l'évaluation de potentielles optimisations de la pMBRT, à la fois en terme de configuration d’irradiation et de génération des minifaisceaux, a été menée dans une étude Monte Carlo (MC). Dans la seconde partie de ce travail, un nouvel usage potentiel des ions très lourds (néon et plus lourds) en radiothérapie a été évalué dans une étude MC. Les combiner à un fractionnement spatial permettrait de tirer profit de leur efficacité dans le traitement de tumeurs radiorésistantes (hypoxiques), un des principaux défis de la RT, tout en minimisant leurs effets secondaires. Les résultats obtenus au terme de ce travail sont favorables à une exploration approfondie de ces deux approches innovantes. Les données dosimétriques compilées dans ce manuscrit serviront à guider prochaines les expérimentations biologiques.

Despite recent breakthroughs, radiotherapy (RT) treatments remain unsatisfactory : the tolerance of normal tissues to radiations still limits the possibility of delivering high (potentially curative) doses in the tumour. To overcome these difficulties, new RT approaches using distinct dose delivery methods are being explored. Among them, the synchrotron minibeam radiation therapy (MBRT) technique has been shown to lead to a remarkable normal tissue resistance to very high doses, and a significant tumour growth delay. MBRT allies sub-millimetric beams to a spatial fractionation of the dose. The combination of the more selective energy deposition of charged particles (and their biological selectivity) to the well-established normal tissue sparing of MBRT could lead to a further gain in normal tissue sparing. This innovative strategy was explored in this Ph.D. thesis. In particular, two new avenues were studied: proton MBRT (pMBRT) and very heavy ion MBRT. First, the experimental proof of concept of pMBRT was performed…

Advisors/Committee Members: Prezado, Yolanda (thesis director).

Subjects/Keywords: Fractionnement spatial; Radiothérapie par particules chargées; Dosimétrie; Simulations Monte Carlo; Spatial fractionation; Charged particle therapy; Dosimetry; Monte Carlo simulations

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

APA (6^th Edition):

Peucelle, C. (2016). Spatial fractionation of the dose in charged particle therapy : Fractionnement spatial de la dose en radiothérapie par particules chargées. (Doctoral Dissertation). Paris Saclay. Retrieved from http://www.theses.fr/2016SACLS363

Chicago Manual of Style (16^th Edition):

Peucelle, Cécile. “Spatial fractionation of the dose in charged particle therapy : Fractionnement spatial de la dose en radiothérapie par particules chargées.” 2016. Doctoral Dissertation, Paris Saclay. Accessed December 08, 2019. http://www.theses.fr/2016SACLS363.

MLA Handbook (7^th Edition):

Peucelle, Cécile. “Spatial fractionation of the dose in charged particle therapy : Fractionnement spatial de la dose en radiothérapie par particules chargées.” 2016. Web. 08 Dec 2019.

Vancouver:

Peucelle C. Spatial fractionation of the dose in charged particle therapy : Fractionnement spatial de la dose en radiothérapie par particules chargées. [Internet] [Doctoral dissertation]. Paris Saclay; 2016. [cited 2019 Dec 08]. Available from: http://www.theses.fr/2016SACLS363.

Council of Science Editors:

Peucelle C. Spatial fractionation of the dose in charged particle therapy : Fractionnement spatial de la dose en radiothérapie par particules chargées. [Doctoral Dissertation]. Paris Saclay; 2016. Available from: http://www.theses.fr/2016SACLS363

16. Le Foulher, Fabrice. Simulations Monte Carlo et mesures de l’émission de gamma prompts appliquées au contrôle en ligne en hadronthérapie : Monte Carlo Simulations and prompt gamma measurement for online control of ion therapy.

Degree: Docteur es, Physique nucléaire, 2010, Université Claude Bernard – Lyon I

URL: http://www.theses.fr/2010LYO10180

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Au cours du traitement d'une tumeur avec des ions légers, la position du pic de Bragg doit être connue avec précision. Une fraction importante des… (more)

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Au cours du traitement d'une tumeur avec des ions légers, la position du pic de Bragg doit être connue avec précision. Une fraction importante des ions incidents subissent des collisions nucléaires avec les noyaux cibles conduisant à l'émission de particules promptes qui peuvent être porteuses d'informations sur le parcours des ions. Ce travail, qui se concentre sur les gamma prompts, montre que le rendement en profondeur de ces émissions est fortement corrélé au parcours des ions et que les taux de comptage mesurés permettent d'envisager un système d'imagerie réaliste, fonctionnant en temps réel. Dans ce but, nous avons réalisé des expériences au GANIL et au GSI avec un détecteur collimaté placé perpendiculairement à l'axe du faisceau et la technique du temps de vol a été utilisée pour réduire le bruit de fond induit par les neutrons et les particules chargées. Des simulations Geant4 ont été réalisées pour concevoir le dispositif expérimental et interpréter les données. Un accord qualitatif entre les simulations et l'expérience est observé pour la quantité d'énergie déposée dans le détecteur et pour la forme du spectre de temps de vol. Cependant, des divergences apparaissent pour le rendement de gamma prompts et la distribution en profondeur des gamma détectés. Ces divergences sont discutées, principalement en termes de modèles de physique nucléaire qui doivent être améliorés. Après avoir sélectionné les modèles physiques offrant les simulations les plus en accord avec les mesures, des études concernant les lieux d'émissions des gamma prompts et l'influence de la diffusion dans la cible ont été réalisés afin de déterminer l'impact sur la corrélation avec le parcours des ions

During the treatment of a tumor with light ions, the Bragg peak location must be accurately known. A significant fraction of the incident ions undergo nuclear collisions with the target nuclei leading to the prompt emission of particles which may carry information on the ion path. This work, which focuses on prompt gamma, shows that the depth profile of these emissions is highly correlated to the ions path and the measured counting rates allow to consider a realistic imaging system, operating in real time. For that purpose, we performed experiments at GANIL and at GSI with a collimated detector placed perpendicular to the beam axis and the time of flight technique was used in order to reduce the noise induced by neutrons and charged particles. Geant4 simulations were performed for the experimental design and data interpretation. A qualitative agreement between simulations and experiment is observed for the amount of energy deposited in the detector and the shape of the time of flight spectrum. However, discrepancies appear for the prompt gamma yield and the depth distribution of gamma detected. These discrepancies are discussed, mainly in terms of nuclear physics models that must be improved. After selecting the physical models which lead to the best agreement between simulations and measurements, studies on the location of prompt gamma…

Advisors/Committee Members: Dauvergne, Denis (thesis director).

Subjects/Keywords: Gamma prompts; Imagerie nucléaire; Simulations Monte Carlo; Geant4; Hadronthérapie; Prompt gamma radiations; Nuclear imaging; Monte Carlo simulations; Charged particle therapy; 530

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

APA (6^th Edition):

Le Foulher, F. (2010). Simulations Monte Carlo et mesures de l’émission de gamma prompts appliquées au contrôle en ligne en hadronthérapie : Monte Carlo Simulations and prompt gamma measurement for online control of ion therapy. (Doctoral Dissertation). Université Claude Bernard – Lyon I. Retrieved from http://www.theses.fr/2010LYO10180

Chicago Manual of Style (16^th Edition):

Le Foulher, Fabrice. “Simulations Monte Carlo et mesures de l’émission de gamma prompts appliquées au contrôle en ligne en hadronthérapie : Monte Carlo Simulations and prompt gamma measurement for online control of ion therapy.” 2010. Doctoral Dissertation, Université Claude Bernard – Lyon I. Accessed December 08, 2019. http://www.theses.fr/2010LYO10180.

MLA Handbook (7^th Edition):

Le Foulher, Fabrice. “Simulations Monte Carlo et mesures de l’émission de gamma prompts appliquées au contrôle en ligne en hadronthérapie : Monte Carlo Simulations and prompt gamma measurement for online control of ion therapy.” 2010. Web. 08 Dec 2019.

Vancouver:

Le Foulher F. Simulations Monte Carlo et mesures de l’émission de gamma prompts appliquées au contrôle en ligne en hadronthérapie : Monte Carlo Simulations and prompt gamma measurement for online control of ion therapy. [Internet] [Doctoral dissertation]. Université Claude Bernard – Lyon I; 2010. [cited 2019 Dec 08]. Available from: http://www.theses.fr/2010LYO10180.

Council of Science Editors:

Le Foulher F. Simulations Monte Carlo et mesures de l’émission de gamma prompts appliquées au contrôle en ligne en hadronthérapie : Monte Carlo Simulations and prompt gamma measurement for online control of ion therapy. [Doctoral Dissertation]. Université Claude Bernard – Lyon I; 2010. Available from: http://www.theses.fr/2010LYO10180

17. Palluotto, Lorella. Prédiction du transfert radiatif au sein d’une flamme prémélangée swirlée à l’aide d’une méthode Quasi-Monte Carlo couplée à la simulation aux grandes échelles : Quasi-Monte Carlo computation of radiative heat transfer in coupled Large Eddy Simulation of a swirled premixed flame.

Degree: Docteur es, Combustion, 2019, Paris Saclay; Université libre de Bruxelles (1970-....)

URL: http://www.theses.fr/2019SACLC034

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La prédiction des flux aux parois joue un rôle déterminant dans le cycle de vie des chambres de combustion. Le transfert de chaleur de la… (more)

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La prédiction des flux aux parois joue un rôle déterminant dans le cycle de vie des chambres de combustion. Le transfert de chaleur de la flamme aux parois est entraîné, outre la convection, également par le rayonnement des gaz chauds au sein de la chambre. Afin d’intégrer les contributions convectives et radiatives au flux pariétal il est nécessaire de résoudre simultanément l’équation de transfert radiatif et les équations régissant l’écoulement réactif. Quand les méthodes de Monte Carlo sont couplées aux simulations aux grandes échelles (LES), de telles simulations deviennent très coûteuses. L’objectif de cette thèse est donc d’investiguer une technique pour améliorer l’efficacité de la méthode MC, basée sur un mécanisme alternatif d’échantillonnage appelée intégration Quasi-Monte Carlo (QMC). Au cours de cette thèse, la méthode QMC a été couplée à une simulation LES dans une configuration où le rayonnement joue un rôle très important : la flamme méthane-air de la chambre Oxytec. La comparaison entre les simulations couplées et non couplées avec les données expérimentales montre que le rayonnement thermique a un impact sur la topologie de l’écoulement et de la flamme. Enfin, un bon accord est trouvé entre le flux de chaleur pariétal prédit par la simulation et les données expérimentales.

The prediction of wall fluxes is a significant aspect in the life cycle of combustors, since it allows to prevent eventual wall damages. Heat transfer from flame to the walls is driven, apart from convection, also by radiation of burnt gases inside the chamber. In order to correctly account for both convective and radiative contributions to wall fluxes, the simultaneous solution of the radiative transfer equation (RTE) and the governing equations for reactive flows is required. However, multi-physics simulations where MC methods are coupled to Large Eddy Simulation (LES), remain very costly. The purpose of this study is then to investigate improvements of MC methods, by using an alternative sampling mechanism for numerical integration usually referred to as Quasi-Monte Carlo (QMC) integration. In this study, QMC method is coupled to Large Eddy Simulation (LES) of a configuration where the radiation plays an important role: the methane-air flame investigated during the experimental campaign Oxytec. Coupled and non-coupled simulations are compared and their comparison with experimental data shows that thermal radiation has an impact on both flow and flame topology. Finally a good agreement is found between numerical wall fluxes and experimental conductive fluxes.

Advisors/Committee Members: Gicquel, Olivier (thesis director), Vicquelin, Ronan (thesis director), Parente, Alessandro (thesis director).

Subjects/Keywords: Quasi-Monte Carlo; Rayonnement; Combustion; Simulations aux grandes échelles; Quasi-Monte Carlo; Radiation; Combustion; Large Eddy Simulations

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

APA (6^th Edition):

Palluotto, L. (2019). Prédiction du transfert radiatif au sein d’une flamme prémélangée swirlée à l’aide d’une méthode Quasi-Monte Carlo couplée à la simulation aux grandes échelles : Quasi-Monte Carlo computation of radiative heat transfer in coupled Large Eddy Simulation of a swirled premixed flame. (Doctoral Dissertation). Paris Saclay; Université libre de Bruxelles (1970-....). Retrieved from http://www.theses.fr/2019SACLC034

Chicago Manual of Style (16^th Edition):

Palluotto, Lorella. “Prédiction du transfert radiatif au sein d’une flamme prémélangée swirlée à l’aide d’une méthode Quasi-Monte Carlo couplée à la simulation aux grandes échelles : Quasi-Monte Carlo computation of radiative heat transfer in coupled Large Eddy Simulation of a swirled premixed flame.” 2019. Doctoral Dissertation, Paris Saclay; Université libre de Bruxelles (1970-....). Accessed December 08, 2019. http://www.theses.fr/2019SACLC034.

MLA Handbook (7^th Edition):

Palluotto, Lorella. “Prédiction du transfert radiatif au sein d’une flamme prémélangée swirlée à l’aide d’une méthode Quasi-Monte Carlo couplée à la simulation aux grandes échelles : Quasi-Monte Carlo computation of radiative heat transfer in coupled Large Eddy Simulation of a swirled premixed flame.” 2019. Web. 08 Dec 2019.

Vancouver:

Palluotto L. Prédiction du transfert radiatif au sein d’une flamme prémélangée swirlée à l’aide d’une méthode Quasi-Monte Carlo couplée à la simulation aux grandes échelles : Quasi-Monte Carlo computation of radiative heat transfer in coupled Large Eddy Simulation of a swirled premixed flame. [Internet] [Doctoral dissertation]. Paris Saclay; Université libre de Bruxelles (1970-....); 2019. [cited 2019 Dec 08]. Available from: http://www.theses.fr/2019SACLC034.

Council of Science Editors:

Palluotto L. Prédiction du transfert radiatif au sein d’une flamme prémélangée swirlée à l’aide d’une méthode Quasi-Monte Carlo couplée à la simulation aux grandes échelles : Quasi-Monte Carlo computation of radiative heat transfer in coupled Large Eddy Simulation of a swirled premixed flame. [Doctoral Dissertation]. Paris Saclay; Université libre de Bruxelles (1970-....); 2019. Available from: http://www.theses.fr/2019SACLC034

18. Al Baalbaky, Ahmed. Modélisation des propriétés magnéto-électriques d'oxydes de métaux de transition anisotropes. : Modeling of the magnetoelectric properties of anisotropic transition metal oxides.

Degree: Docteur es, Physique, 2017, Normandie

URL: http://www.theses.fr/2017NORMR095

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Les oxydes de métaux de transition sont largement utilisés en raison de leurs propriétés fondamentales intéressantes et de leurs applications importantes. En particulier, CuCrO2 est… (more)

Subjects/Keywords: Multiferroïque; Ordre hélimagnétique; Simulations Monte Carlo; Verre de spin; Multiferroic; Proper-screw; Monte Carlo simulations; Spiral ordering; Spin glass; 620.18

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

APA (6^th Edition):

Al Baalbaky, A. (2017). Modélisation des propriétés magnéto-électriques d'oxydes de métaux de transition anisotropes. : Modeling of the magnetoelectric properties of anisotropic transition metal oxides. (Doctoral Dissertation). Normandie. Retrieved from http://www.theses.fr/2017NORMR095

Chicago Manual of Style (16^th Edition):

Al Baalbaky, Ahmed. “Modélisation des propriétés magnéto-électriques d'oxydes de métaux de transition anisotropes. : Modeling of the magnetoelectric properties of anisotropic transition metal oxides.” 2017. Doctoral Dissertation, Normandie. Accessed December 08, 2019. http://www.theses.fr/2017NORMR095.

MLA Handbook (7^th Edition):

Al Baalbaky, Ahmed. “Modélisation des propriétés magnéto-électriques d'oxydes de métaux de transition anisotropes. : Modeling of the magnetoelectric properties of anisotropic transition metal oxides.” 2017. Web. 08 Dec 2019.

Vancouver:

Al Baalbaky A. Modélisation des propriétés magnéto-électriques d'oxydes de métaux de transition anisotropes. : Modeling of the magnetoelectric properties of anisotropic transition metal oxides. [Internet] [Doctoral dissertation]. Normandie; 2017. [cited 2019 Dec 08]. Available from: http://www.theses.fr/2017NORMR095.

Council of Science Editors:

Al Baalbaky A. Modélisation des propriétés magnéto-électriques d'oxydes de métaux de transition anisotropes. : Modeling of the magnetoelectric properties of anisotropic transition metal oxides. [Doctoral Dissertation]. Normandie; 2017. Available from: http://www.theses.fr/2017NORMR095

19. Tzounis, Panagiotis - Nikolaos. Prediction of conformational and mixing properties of polymers relevant to lithographic applications through atomistic simulations.

Degree: 2019, National Technical University of Athens (NTUA); Εθνικό Μετσόβιο Πολυτεχνείο (ΕΜΠ)

URL: http://hdl.handle.net/10442/hedi/45581

► In Directed Self-Assembly (DSA) lithography, atomistic simulations can provide valuable information about the structure, thermodynamics, and dynamics of the polymer systems employed. Essential parameters, such… (more)

▼ In Directed Self-Assembly (DSA) lithography, atomistic simulations can provide valuable information about the structure, thermodynamics, and dynamics of the polymer systems employed. Essential parameters, such as the density, the solubility parameter, the diffusivity and the chain dimensions of polymeric materials used in DSA can be estimated from atomistic simulations and fed as input to DSA coarse-grained simulations. Furthermore, the Flory-Huggins parameter, χ, is estimable from polymer blend simulations, allowing the identification of high-χ materials for use in DSA lithography. In this thesis we first describe the molecular dynamics (MD) simulations applied for equilibration of four pure oligomeric materials: polystyrene (PS), poly(methyl methacrylate) (PMMA), polylactic acid (PLA) and polydimethylsiloxane (PDMS) and estimation of the diffusivity, the longest relaxation time, and a variety of physical properties. Then, based on Flory-Huggins theory we present our predictions, via MD, for the Flory-Huggins interaction parameter, χ, of three atomistically generated oligomeric blends: PS/PMMA, PS/PLA, and PDMS/PLA.The development of a general methodology for predicting the Gibbs energy of mixing is also of great importance in many applications of polymer blends and block copolymers. For example, beginning from the Gibbs energy of mixing and applying Flory-Huggins theory one can estimate the well-known Flory-Huggins interaction parameter, χ, including its entropic component. The latter is key to any process involving self-organization of block copolymers, such as Directed Self-Assembly (DSA). The χ parameter is the most important input to coarse-grained simulations of DSA. Unfortunately, methods based on particle insertion or deletion of molecules are not practical for the calculation of the Gibbs energy of mixing in polymer blends. Kirkwood-Buff theory of solutions allows the estimation of thermodynamic properties which cannot be directly extracted from atomistic simulations, such as the Gibbs energy of mixing (ΔmixG). In our work we present a methodology, based on Kirkwood-Buff theory, which allows us to perform a full thermodynamic analysis of n-hexane/ethanol binary mixtures in the liquid state under two temperature-pressure conditions and at various mole fractions in order to calculate the Kirkwood-Buff (KB) integrals in the isothermal-isobaric (NpT) ensemble. Then we extract the activity coefficients, excess Gibbs energy, excess enthalpy, and excess entropy, and by comparing our results against predictions of vapor-liquid equilibria obtained in a previous simulation work using the same force field, as well as with experimental data, we find very good agreement. The Kuhn length is also a key parameter in many coarse-grained models and theories, a notable example being field theory of inhomogeneous polymers. In Directed Self Assembly (DSA) lithography of block copolymers, the Kuhn length, or, equivalently, the mean square end-to-end distance for given chain length, is a very important input parameter to single…

Subjects/Keywords: Μοριακές προσομοιώσεις; Μόντε Κάρλο Προσομοιώσεις; Πολυμερή; Molecular simulations; Monte Carlo simulations; Polymers

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

APA (6^th Edition):

Tzounis, P. -. N. (2019). Prediction of conformational and mixing properties of polymers relevant to lithographic applications through atomistic simulations. (Thesis). National Technical University of Athens (NTUA); Εθνικό Μετσόβιο Πολυτεχνείο (ΕΜΠ). Retrieved from http://hdl.handle.net/10442/hedi/45581

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

Chicago Manual of Style (16^th Edition):

Tzounis, Panagiotis - Nikolaos. “Prediction of conformational and mixing properties of polymers relevant to lithographic applications through atomistic simulations.” 2019. Thesis, National Technical University of Athens (NTUA); Εθνικό Μετσόβιο Πολυτεχνείο (ΕΜΠ). Accessed December 08, 2019. http://hdl.handle.net/10442/hedi/45581.

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

MLA Handbook (7^th Edition):

Tzounis, Panagiotis - Nikolaos. “Prediction of conformational and mixing properties of polymers relevant to lithographic applications through atomistic simulations.” 2019. Web. 08 Dec 2019.

Vancouver:

Tzounis P-N. Prediction of conformational and mixing properties of polymers relevant to lithographic applications through atomistic simulations. [Internet] [Thesis]. National Technical University of Athens (NTUA); Εθνικό Μετσόβιο Πολυτεχνείο (ΕΜΠ); 2019. [cited 2019 Dec 08]. Available from: http://hdl.handle.net/10442/hedi/45581.

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

Council of Science Editors:

Tzounis P-N. Prediction of conformational and mixing properties of polymers relevant to lithographic applications through atomistic simulations. [Thesis]. National Technical University of Athens (NTUA); Εθνικό Μετσόβιο Πολυτεχνείο (ΕΜΠ); 2019. Available from: http://hdl.handle.net/10442/hedi/45581

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

Dalhousie University

20. Jackson, Douglas. MODELING THE INFLUENCE OF SURFACTANT ARCHITECTURE ON THE CRITICAL MICELLE CONCENTRATION OF DOUBLE-HEADED AND GEMINI SURFACTANTS.

Degree: MS, Department of Chemistry, 2010, Dalhousie University

URL: http://hdl.handle.net/10222/12993

► Monte Carlo simulations have been used in the past to investigate a variety of surfactant systems; however, there is little published literature for double-headed and… (more)

Subjects/Keywords: GEMINI SURFACTANT; DOUBLE-HEADED SURFACTANT; MONTE CARLO SIMULATIONS

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APA (6^th Edition):

Jackson, D. (2010). MODELING THE INFLUENCE OF SURFACTANT ARCHITECTURE ON THE CRITICAL MICELLE CONCENTRATION OF DOUBLE-HEADED AND GEMINI SURFACTANTS. (Masters Thesis). Dalhousie University. Retrieved from http://hdl.handle.net/10222/12993

Chicago Manual of Style (16^th Edition):

Jackson, Douglas. “MODELING THE INFLUENCE OF SURFACTANT ARCHITECTURE ON THE CRITICAL MICELLE CONCENTRATION OF DOUBLE-HEADED AND GEMINI SURFACTANTS.” 2010. Masters Thesis, Dalhousie University. Accessed December 08, 2019. http://hdl.handle.net/10222/12993.

MLA Handbook (7^th Edition):

Jackson, Douglas. “MODELING THE INFLUENCE OF SURFACTANT ARCHITECTURE ON THE CRITICAL MICELLE CONCENTRATION OF DOUBLE-HEADED AND GEMINI SURFACTANTS.” 2010. Web. 08 Dec 2019.

Vancouver:

Jackson D. MODELING THE INFLUENCE OF SURFACTANT ARCHITECTURE ON THE CRITICAL MICELLE CONCENTRATION OF DOUBLE-HEADED AND GEMINI SURFACTANTS. [Internet] [Masters thesis]. Dalhousie University; 2010. [cited 2019 Dec 08]. Available from: http://hdl.handle.net/10222/12993.

Council of Science Editors:

Jackson D. MODELING THE INFLUENCE OF SURFACTANT ARCHITECTURE ON THE CRITICAL MICELLE CONCENTRATION OF DOUBLE-HEADED AND GEMINI SURFACTANTS. [Masters Thesis]. Dalhousie University; 2010. Available from: http://hdl.handle.net/10222/12993

21. Myška Miroslav. Double Parton Scattering Contribution to the Same-Sign W Boson Pair Production at ATLAS .

Degree: 2013, Czech University of Technology

URL: http://hdl.handle.net/10467/15404

Feasibility study of Double Parton Scattering Measurement at ATLAS; Feasibility study of Double Parton Scattering Measurement at ATLAS Advisors/Committee Members: Staroba Pavel (advisor).

Subjects/Keywords: LHC; ATLAS; Lepton Production; Double Parton Scattering; Monte Carlo Simulations

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APA (6^th Edition):

Miroslav, M. (2013). Double Parton Scattering Contribution to the Same-Sign W Boson Pair Production at ATLAS . (Thesis). Czech University of Technology. Retrieved from http://hdl.handle.net/10467/15404

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

Chicago Manual of Style (16^th Edition):

Miroslav, Myška. “Double Parton Scattering Contribution to the Same-Sign W Boson Pair Production at ATLAS .” 2013. Thesis, Czech University of Technology. Accessed December 08, 2019. http://hdl.handle.net/10467/15404.

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

MLA Handbook (7^th Edition):

Miroslav, Myška. “Double Parton Scattering Contribution to the Same-Sign W Boson Pair Production at ATLAS .” 2013. Web. 08 Dec 2019.

Vancouver:

Miroslav M. Double Parton Scattering Contribution to the Same-Sign W Boson Pair Production at ATLAS . [Internet] [Thesis]. Czech University of Technology; 2013. [cited 2019 Dec 08]. Available from: http://hdl.handle.net/10467/15404.

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

Council of Science Editors:

Miroslav M. Double Parton Scattering Contribution to the Same-Sign W Boson Pair Production at ATLAS . [Thesis]. Czech University of Technology; 2013. Available from: http://hdl.handle.net/10467/15404

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

Texas A&M University

22. Sathini Ramaswamy, Vishnu Raghavan. A comparative study of Rayleigh fading wireless channel simulators.

Degree: 2006, Texas A&M University

URL: http://hdl.handle.net/1969.1/3046

► Computer simulation is now increasingly being used for design and performance evaluation of communication systems. When simulating a mobile wireless channel for communication systems, it… (more)

Subjects/Keywords: Rayleigh fading; monte carlo simulations

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APA (6^th Edition):

Sathini Ramaswamy, V. R. (2006). A comparative study of Rayleigh fading wireless channel simulators. (Thesis). Texas A&M University. Retrieved from http://hdl.handle.net/1969.1/3046

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

Chicago Manual of Style (16^th Edition):

Sathini Ramaswamy, Vishnu Raghavan. “A comparative study of Rayleigh fading wireless channel simulators.” 2006. Thesis, Texas A&M University. Accessed December 08, 2019. http://hdl.handle.net/1969.1/3046.

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

MLA Handbook (7^th Edition):

Sathini Ramaswamy, Vishnu Raghavan. “A comparative study of Rayleigh fading wireless channel simulators.” 2006. Web. 08 Dec 2019.

Vancouver:

Sathini Ramaswamy VR. A comparative study of Rayleigh fading wireless channel simulators. [Internet] [Thesis]. Texas A&M University; 2006. [cited 2019 Dec 08]. Available from: http://hdl.handle.net/1969.1/3046.

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

Council of Science Editors:

Sathini Ramaswamy VR. A comparative study of Rayleigh fading wireless channel simulators. [Thesis]. Texas A&M University; 2006. Available from: http://hdl.handle.net/1969.1/3046

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

Universidade do Rio Grande do Sul

23. Camargo, Vinícius Valduga de Almeida. Evaluating the impact of charge traps on MOSFETs and ciruits.

Degree: 2016, Universidade do Rio Grande do Sul

URL: http://hdl.handle.net/10183/150857

►

Nesta tese são apresentados estudos do impacto de armadilhas no desempenho elétrico de MOSFETs em nível de circuito e um simulador Ensamble Monte Carlo (EMC)… (more)

Subjects/Keywords: Traps; Microeletrônica; Cmos; RTS; BTI; Ensemble Monte Carlo; TCAD; Circuit simulations

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APA (6^th Edition):

Camargo, V. V. d. A. (2016). Evaluating the impact of charge traps on MOSFETs and ciruits. (Thesis). Universidade do Rio Grande do Sul. Retrieved from http://hdl.handle.net/10183/150857

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

Chicago Manual of Style (16^th Edition):

Camargo, Vinícius Valduga de Almeida. “Evaluating the impact of charge traps on MOSFETs and ciruits.” 2016. Thesis, Universidade do Rio Grande do Sul. Accessed December 08, 2019. http://hdl.handle.net/10183/150857.

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

MLA Handbook (7^th Edition):

Camargo, Vinícius Valduga de Almeida. “Evaluating the impact of charge traps on MOSFETs and ciruits.” 2016. Web. 08 Dec 2019.

Vancouver:

Camargo VVdA. Evaluating the impact of charge traps on MOSFETs and ciruits. [Internet] [Thesis]. Universidade do Rio Grande do Sul; 2016. [cited 2019 Dec 08]. Available from: http://hdl.handle.net/10183/150857.

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

Council of Science Editors:

Camargo VVdA. Evaluating the impact of charge traps on MOSFETs and ciruits. [Thesis]. Universidade do Rio Grande do Sul; 2016. Available from: http://hdl.handle.net/10183/150857

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

Universiteit Utrecht

24. Wolters, J.R. Self-assembly of colloids with anisotropic shape and interactions.

Degree: 2015, Universiteit Utrecht

URL: http://dspace.library.uu.nl:8080/handle/1874/319585

► In this thesis the self-assembly of anisotropic polystyrene colloidal particles is studied using optical microscopy. These particles consist of different lobes with attractive and non-attractive… (more)

Subjects/Keywords: patchy; colloids; self-assembly; depletion; microscopy; Monte Carlo Simulations; photonic crystals

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APA (6^th Edition):

Wolters, J. R. (2015). Self-assembly of colloids with anisotropic shape and interactions. (Doctoral Dissertation). Universiteit Utrecht. Retrieved from http://dspace.library.uu.nl:8080/handle/1874/319585

Chicago Manual of Style (16^th Edition):

Wolters, J R. “Self-assembly of colloids with anisotropic shape and interactions.” 2015. Doctoral Dissertation, Universiteit Utrecht. Accessed December 08, 2019. http://dspace.library.uu.nl:8080/handle/1874/319585.

MLA Handbook (7^th Edition):

Wolters, J R. “Self-assembly of colloids with anisotropic shape and interactions.” 2015. Web. 08 Dec 2019.

Vancouver:

Wolters JR. Self-assembly of colloids with anisotropic shape and interactions. [Internet] [Doctoral dissertation]. Universiteit Utrecht; 2015. [cited 2019 Dec 08]. Available from: http://dspace.library.uu.nl:8080/handle/1874/319585.

Council of Science Editors:

Wolters JR. Self-assembly of colloids with anisotropic shape and interactions. [Doctoral Dissertation]. Universiteit Utrecht; 2015. Available from: http://dspace.library.uu.nl:8080/handle/1874/319585

25. Hawke, Laurence George Δημοσθένης. Μελέτη των θερμικών ανοιγμάτων της διπλής έλικας του DNA με προσομοιώσεις Monte Carlo.

Degree: 2009, University of Patras

URL: http://hdl.handle.net/10889/4927

►

Η παρούσα εργασία μελετά τα θερμικά ανοίγματα της διπλής έλικας του βιοπολυμερούς DNA χρησιμοποιώντας προσομοιώσεις Monte Carlo σε θερμοκρασία 310 K. Οι υπολογισμοί βασίζονται στο… (more)

▼

Η παρούσα εργασία μελετά τα θερμικά ανοίγματα της διπλής έλικας του βιοπολυμερούς DNA χρησιμοποιώντας προσομοιώσεις Monte Carlo σε θερμοκρασία 310 K. Οι υπολογισμοί βασίζονται στο φαινομενολογικό μοντέλο των Peyrand, Bishop και Dauxois καθώς και στον αλγόριθμο των Metropolis et al. Το πρώτο κεφάλαιο της εργασίας αφιερώνεται σε γενικές πληροφορίες γύρω από την δομή και τις λειτουργίες του γεννετικού υλικού. Επιπλέον περιέχει πληροφορίες γύρω από την μεταγραφή του DNA στα προκαρυωτικά κύτταρα. Επειδή σκοπός της εργασίας είναι η διερεύνηση της συσχέτισης μεταξύ μεγάλων θερμικών ανοιγμάτων και θέσεων του βακτηριακού DNA που εμφανίζουν βιολογική λειτουργία (σημεία πρόσδεσης της RNA-πολυμεράσης και διαφόρων βοηθητικών μεταγραφικών παραγόντων) σε διάφορους υποκινητές οπερονίων του βακτηρίου της E.coli, γίνεται μια πιο λεπτομερής συζήτηση για τον τρόπο με τον οποίο τα οπερόνια αυτά επιτυγχάνουν τον έλεγχο της εκφρασής τους. Το δεύτερο κεφάλαιο αναφέρεται στο θεωρητικό υπόβαθρο της εργασίας. Γίνεται μια εκτεταμένη συζήτηση γύρω από τις προσομοιώσεις Monte Carlo και πιο συγκεκριμένα του κριτηρίου των Metropolis et al. Στο ίδιο κεφάλαιο γίνεται παρουσίαση του μοντέλου των Peyrand, Bishop και Dauxois. Στο μοντέλο αυτό η δυναμική ενέργεια του συστήματος αποτελείται από δυο όρους. Ο ένας αναφέρεται στην αλληλεπίδραση μεταξύ των βάσεων ενός ζεύγους βάσης, ενώ ο άλλος στην αλληλεπίδραση μεταξύ των γειτονικών ζευγών βάσεων εξαιτίας της επικάλυψης των π μοριακών τροχιακών κάθε ζεύγους. Το μοντέλο επικεντρώνεται στον πιο προφανή βαθμό ελευθερίας του συστήματος: τη θερμικά ευαίσθητη (εξαιτίας των δεσμών υδρογόνου) απομάκρυνση μεταξύ των βάσεων ενός ζεύγους βάσης. Το τρίτο κεφάλαιο συγκροτείται από τα αποτελέσματα των υπολογισμών και τον σχολιασμό τους. Αρχικά παρουσιάζονται αποτελέσματα για απλούστερα συστήματα ταλαντωτών που αποτελούν οριακές περιπτώσεις του μοντέλου που περιγράφει το πρόβλημα των ανοιγμάτων της διπλής έλικας του DNA, όπως τα συστήματα των μονοδιάστατων ασύνδετων και συνδεδεμένων αρμονικών ταλαντωτών και το μονοδιάστατο σύστημα ανεξάρτητων ταλαντωτών Morse. Ακόμη παρουσιάζονται αποτελέσματα προσομοιώσεων σε τυχαίες αλληλουχίες DNA που δεν σχετίζονται με κανέναν υποκινητή. Το κύριο μέρος του κεφαλαίου αυτού αφιερώνεται στην παράθεση και στον σχολιασμό των αποτελεσμάτων των προσομοιώσεων για τους υποκινητές των τεσσάρων οπερονίων του βακτηρίου E.coli που εξετάστηκαν: της λακτόζης, της τρυπτοφάνης, της γαλακτόζης και της πρωτείνης recA. Επίσης εξετάζονται και οι υποκινητές των γονιδίων AdMLP και AAV P5 αδενοιών. Στο τελευταίο κεφάλαιο της εργασίας αυτής παρουσιάζονται τα συμπεράσματα που εξήχθησαν.

This essay concentrates on studying thermal openings of biopolymer DNA using Monte Carlo simulations based on a microscopic model proposed by Peyrand, Bishop and Dauxois. The fist part of this work includes a brief discussion about the structure of the double helix of DNA and it’s main functions. Moreover in the same part of the assay the transcription regulation of the operons that are studied in our calculations is…

Advisors/Committee Members: Καλόσακας, Γεώργιος, Hawke, Laurence George Demosthenis, Καλόσακας, Γεώργιος, Μαυρατζάς, Βλάσης, Βανακάρας, Αλέξανδρος.

Subjects/Keywords: Θερμικά ανοίγματα; Προσομοιώσεις; 572.33; DNA; Thermal openings; Monte Carlo; Simulations

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APA (6^th Edition):

Hawke, L. G. �. (2009). Μελέτη των θερμικών ανοιγμάτων της διπλής έλικας του DNA με προσομοιώσεις Monte Carlo. (Masters Thesis). University of Patras. Retrieved from http://hdl.handle.net/10889/4927

Chicago Manual of Style (16^th Edition):

Hawke, Laurence George Δημοσθένης. “Μελέτη των θερμικών ανοιγμάτων της διπλής έλικας του DNA με προσομοιώσεις Monte Carlo.” 2009. Masters Thesis, University of Patras. Accessed December 08, 2019. http://hdl.handle.net/10889/4927.

MLA Handbook (7^th Edition):

Hawke, Laurence George Δημοσθένης. “Μελέτη των θερμικών ανοιγμάτων της διπλής έλικας του DNA με προσομοιώσεις Monte Carlo.” 2009. Web. 08 Dec 2019.

Vancouver:

Hawke LG�. Μελέτη των θερμικών ανοιγμάτων της διπλής έλικας του DNA με προσομοιώσεις Monte Carlo. [Internet] [Masters thesis]. University of Patras; 2009. [cited 2019 Dec 08]. Available from: http://hdl.handle.net/10889/4927.

Council of Science Editors:

Hawke LG�. Μελέτη των θερμικών ανοιγμάτων της διπλής έλικας του DNA με προσομοιώσεις Monte Carlo. [Masters Thesis]. University of Patras; 2009. Available from: http://hdl.handle.net/10889/4927

26. Shi, Guangjie. Replica-exchange wang–landau simulations of lattice proteins for the understanding of the protein folding problem.

Degree: PhD, Physics, 2016, University of Georgia

URL: http://purl.galileo.usg.edu/uga_etd/shi_guangjie_201608_phd

► Protein folding is studied within the context of two coarse-grained lattice models that separate all amino acids into only a few types. The hydrophobic-polar (HP)… (more)

▼ Protein folding is studied within the context of two coarse-grained lattice models that separate all amino acids into only a few types. The hydrophobic-polar (HP) model is a simplified lattice protein model for simulating protein folding and for understanding many biological problems of interest. In this work, an “improved” model, the semi-flexible H0P model, was proposed by introducing a new type of “neutral” monomer, “0”, i.e., neither hydrophobic nor polar and also taking into consideration the stiffness of bonds connecting monomers. Even though both models are highly simplified protein models, finding the lowest energy conformations and determining the density of states are extremely difficult. We applied replica-exchange Wang–Landau sampling with appropriate trial moves for determining the density of states of multiple HP and H0P proteins, from which the thermodynamic properties such as specific heat can be calculated. Moreover, we developed a heuristic method for determining the ground state degeneracy of lattice proteins, based on multicanonical sampling. It is applied during comprehensive studies of single-site mutations in specific lattice proteins with different sequences. The effects in which we are interested include structural changes in ground states, changes of ground state energy, degeneracy, and thermodynamic properties of the system. With respect to mutations, both extremely sensitive and insensitive positions in the protein sequence have been found. That is, ground state energies and degeneracies, as well as other thermodynamic and structural quantities may be either largely unaffected or may change significantly due to mutation. Moreover, comparison be- tween the HP model and the semi-flexible H0P model have been performed based on two real proteins: Crambin and Ribonuclease A. We found that, compared with the HP model, the semi-flexible H0P model possesses significantly reduced ground state degeneracy, and rich folding signals as the proteins rearranging into native states from very compact structures at low temperatures. We calculated the free energy vs end-to-end distance as a function of temperature. The HP model shows a relatively shallow folding funnel and flat free energy minimum, reflecting the high degeneracy of the ground state. In contrast, the semi-flexible H0P model has a well developed, rough free energy funnel with a low degeneracy ground state. In both cases, folding funnels are asymmetric with temperature dependent shape. Advisors/Committee Members: David P. Landau.

Subjects/Keywords: Monte Carlo simulations

…18 4 The Methodology of Monte Carlo Simulation 4.1 A brief review of statistical physics… …and Monte Carlo techniques . . . . . . . vi 20 20 4.2 Monte Carlo trial moves for… …degeneracy and λ = 1/(10000 MC Steps) is the inverse Monte Carlo time… …outlines the Monte Carlo techniques and trial moves we adopted in our work. Chapter 5 addresses… …and Monte Carlo sampling. Molecular Dynamics [20] is a deterministic method which…

9 more images…

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

APA (6^th Edition):

Shi, G. (2016). Replica-exchange wang–landau simulations of lattice proteins for the understanding of the protein folding problem. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/shi_guangjie_201608_phd

Chicago Manual of Style (16^th Edition):

Shi, Guangjie. “Replica-exchange wang–landau simulations of lattice proteins for the understanding of the protein folding problem.” 2016. Doctoral Dissertation, University of Georgia. Accessed December 08, 2019. http://purl.galileo.usg.edu/uga_etd/shi_guangjie_201608_phd.

MLA Handbook (7^th Edition):

Shi, Guangjie. “Replica-exchange wang–landau simulations of lattice proteins for the understanding of the protein folding problem.” 2016. Web. 08 Dec 2019.

Vancouver:

Shi G. Replica-exchange wang–landau simulations of lattice proteins for the understanding of the protein folding problem. [Internet] [Doctoral dissertation]. University of Georgia; 2016. [cited 2019 Dec 08]. Available from: http://purl.galileo.usg.edu/uga_etd/shi_guangjie_201608_phd.

Council of Science Editors:

Shi G. Replica-exchange wang–landau simulations of lattice proteins for the understanding of the protein folding problem. [Doctoral Dissertation]. University of Georgia; 2016. Available from: http://purl.galileo.usg.edu/uga_etd/shi_guangjie_201608_phd

Louisiana State University

27. Harris, Guy Merritt. Development and validation of an electron Monte Carlo model for the Elekta Infinity accelerator.

Degree: MS, Physical Sciences and Mathematics, 2012, Louisiana State University

URL: etd-06182012-152543 ; https://digitalcommons.lsu.edu/gradschool_theses/3938

► Purpose: The purpose of this work was to create a Monte Carlo BEAMnrc/EGSnrc model of the electron beam delivery system of an Elekta Infinity linear… (more)

▼ Purpose: The purpose of this work was to create a Monte Carlo BEAMnrc/EGSnrc model of the electron beam delivery system of an Elekta Infinity linear accelerator that could simulate electron percent depth doses and off-axis profiles to within a specified tolerance criteria, ±2% relative quantities (Dmax) or 1 mm distance to agreement (DTA), when compared to a subset of the measured commissioning data for the accelerator’s existing set of scattering foils and applicators. Methods: The model was constructed with the BEAMnrc user code from vendor provided schematics and correspondence with manufacturer engineers under a nondisclosure agreement. The spatial distribution of the initial electron source was derived by matching the large field (open-insert 25x25 cm2 applicator) cross beam profiles calculated by the model with the measured data. The measured data was re-sampled and symmetrized about the central axis (CAX) and the simulation data was smoothed before the two data sets were normalized to reference values along the CAX. The two data sets were compared to test to the hypothesis. Results: The model was able to meet the tolerance criteria (2% of Dmax or 1 mm DTA) for all large-field %DD curves. The model was unable to meet the criteria for any large field, shallow depth cross-beam profiles. The low energy (7-, 9-MeV) and high energy (16-, 20-MeV) models over-predict off-axis dose. The medium energy (10-, 11-, 13-MeV) beam model under-predict off-axis dose. These off-axis dose discrepancies were not pronounced at smaller field-sizes (6x6 and 14x14 cm2) for the subset of the clinical beam energies (7-, 13-, 20-MeV) that were compared. Conclusions: The Monte Carlo model of the Elekta Infinity electron beam delivery system could not simulate the considered subset of measured beam data to within the tolerance criteria of the study. The model could accurately reproduce the smaller field-sizes that were compared but could not reproduce the measured large field data. The large-field off-axis dose discrepancies observed with the medium beam energies (10-, 11-, 13-MeV) could be resolved by introducing a small initial angular spread (∼2°) to the incident electron source of the model.

Subjects/Keywords: medical physics; computational sciences; Monte Carlo simulations; BEAMnrc

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APA (6^th Edition):

Harris, G. M. (2012). Development and validation of an electron Monte Carlo model for the Elekta Infinity accelerator. (Masters Thesis). Louisiana State University. Retrieved from etd-06182012-152543 ; https://digitalcommons.lsu.edu/gradschool_theses/3938

Chicago Manual of Style (16^th Edition):

Harris, Guy Merritt. “Development and validation of an electron Monte Carlo model for the Elekta Infinity accelerator.” 2012. Masters Thesis, Louisiana State University. Accessed December 08, 2019. etd-06182012-152543 ; https://digitalcommons.lsu.edu/gradschool_theses/3938.

MLA Handbook (7^th Edition):

Harris, Guy Merritt. “Development and validation of an electron Monte Carlo model for the Elekta Infinity accelerator.” 2012. Web. 08 Dec 2019.

Vancouver:

Harris GM. Development and validation of an electron Monte Carlo model for the Elekta Infinity accelerator. [Internet] [Masters thesis]. Louisiana State University; 2012. [cited 2019 Dec 08]. Available from: etd-06182012-152543 ; https://digitalcommons.lsu.edu/gradschool_theses/3938.

Council of Science Editors:

Harris GM. Development and validation of an electron Monte Carlo model for the Elekta Infinity accelerator. [Masters Thesis]. Louisiana State University; 2012. Available from: etd-06182012-152543 ; https://digitalcommons.lsu.edu/gradschool_theses/3938

28. Li, Ying Wai. Unraveling universal thermodynamic and structural behavior of HP model protein adsorption: a Wang-Landau study.

Degree: PhD, Physics, 2012, University of Georgia

URL: http://purl.galileo.usg.edu/uga_etd/li_ying-wai_201208_phd

► The hydrophobic-polar (HP) model is a simplified lattice model for simulating protein folding. With a minor modification, it can be used to study general categories… (more)

Subjects/Keywords: Monte Carlo simulations

…major branches for protein simulations in silico: molecular dynamics and Monte Carlo… …simulations. Molecular dynamics and Monte Carlo methods In molecular dynamics, the equations of… …for proteins in Monte Carlo simulations, which are closely related to those that are used to… …Dr. Landau always says, “life is a Monte Carlo simulation.” I am sure I have got a… …Monte Carlo Techniques and Trial Moves 25 4.1 A brief review on statistical physics…

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

APA (6^th Edition):

Li, Y. W. (2012). Unraveling universal thermodynamic and structural behavior of HP model protein adsorption: a Wang-Landau study. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/li_ying-wai_201208_phd

Chicago Manual of Style (16^th Edition):

Li, Ying Wai. “Unraveling universal thermodynamic and structural behavior of HP model protein adsorption: a Wang-Landau study.” 2012. Doctoral Dissertation, University of Georgia. Accessed December 08, 2019. http://purl.galileo.usg.edu/uga_etd/li_ying-wai_201208_phd.

MLA Handbook (7^th Edition):

Li, Ying Wai. “Unraveling universal thermodynamic and structural behavior of HP model protein adsorption: a Wang-Landau study.” 2012. Web. 08 Dec 2019.

Vancouver:

Li YW. Unraveling universal thermodynamic and structural behavior of HP model protein adsorption: a Wang-Landau study. [Internet] [Doctoral dissertation]. University of Georgia; 2012. [cited 2019 Dec 08]. Available from: http://purl.galileo.usg.edu/uga_etd/li_ying-wai_201208_phd.

Council of Science Editors:

Li YW. Unraveling universal thermodynamic and structural behavior of HP model protein adsorption: a Wang-Landau study. [Doctoral Dissertation]. University of Georgia; 2012. Available from: http://purl.galileo.usg.edu/uga_etd/li_ying-wai_201208_phd

Universitat Autònoma de Barcelona

29. Builes Toro, Santiago. Understanding the behavior of materials for caputre of greenhouse gases by molecular simulations.

Degree: Departament de Física, 2012, Universitat Autònoma de Barcelona

URL: http://hdl.handle.net/10803/83951

► The establishment of a global limit on the emissions of greenhouse gases has been hindered by the complexity to prove the effects of manmade greenhouse… (more)

▼ The establishment of a global limit on the emissions of greenhouse gases has been hindered by the complexity to prove the effects of manmade greenhouse gases on a global scale. In order to achieve a sustainable development it is important to limit, and when possible eliminate, emissions of industrial greenhouse gases to the atmosphere. In this context, adsorption has been established as one of the best cost-effective means of reducing emissions of greenhouse gases in the short-term. Thus, in this thesis, the main objective is to study at a molecular level the adsorption of greenhouse gases and to obtain a better insight into the capture processes for their future optimization. Molecular simulations are used in order to find the optimal diameter for the separation of sulfur hexafluoride (SF6) from nitrogen (N2); this mixture is commonly used in electrical applications. SF6 is typically emitted in small quantities, but because it is a potent greenhouse gas and possesses extremely long lifetimes, there is a pressing need for a strict control of its emissions. The effect of pore size, pressure, and mixture compositions on the selective adsorption of SF6 was investigated using simple models. Subsequently, simulations using two atomistic models of zeolite templated carbons were performed. The separation selectivities compared favorably to the materials previously reported for the separation of this mixture. Moreover, the potential use of these two templated carbon materials to capture carbon dioxide (CO2) at room temperature is reported. Their high-pressure CO2 adsorption isotherms are among the highest carbon capture capacity for carbonaceous materials and are comparable to the best CO2 adsorbing materials. In addition, the simulated adsorption isotherms were used to obtain new insights into the adsorption process of the templated carbons. In the final part of the thesis hybrid organic-inorganic adsorbents were studied. For CO2 capture, solid adsorbents are functionalized with amino groups that largely increase their adsorption capabilities. However, the underlying mechanism of the adsorption process in the functionalized materials is not fully understood, limiting the possibility of designing optimal adsorbent materials for different applications. The adsorption of CO2 in aminefunctionalized silica materials was studied using Monte Carlo molecular simulations. A simulation methodology for the design of functionalized silica materials was proposed. The methodology was evaluated using models of silica gel and MCM-41 functionalized with different organic groups, comparing the resulting adsorption isotherms and grafting density to available experimental data. Furthermore, a new scheme that allows accounting for the chemisorbed CO2 on the adsorption isotherms is presented In summary, this PhD thesis highlights different possibilities for the capture and separation of greenhouse gases and provides new tools for evaluating and optimizing capture systems. Finally, this dissertation shows the… Advisors/Committee Members: [email protected] (authoremail), true (authoremailshow), Vega Fernández, Lourdes (director), true (authorsendemail).

Subjects/Keywords: Molecular simulations; Greenhouse gases; Monte Carlo; Ciències Experimentals; 536

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APA (6^th Edition):

Builes Toro, S. (2012). Understanding the behavior of materials for caputre of greenhouse gases by molecular simulations. (Thesis). Universitat Autònoma de Barcelona. Retrieved from http://hdl.handle.net/10803/83951

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

Chicago Manual of Style (16^th Edition):

Builes Toro, Santiago. “Understanding the behavior of materials for caputre of greenhouse gases by molecular simulations.” 2012. Thesis, Universitat Autònoma de Barcelona. Accessed December 08, 2019. http://hdl.handle.net/10803/83951.

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

MLA Handbook (7^th Edition):

Builes Toro, Santiago. “Understanding the behavior of materials for caputre of greenhouse gases by molecular simulations.” 2012. Web. 08 Dec 2019.

Vancouver:

Builes Toro S. Understanding the behavior of materials for caputre of greenhouse gases by molecular simulations. [Internet] [Thesis]. Universitat Autònoma de Barcelona; 2012. [cited 2019 Dec 08]. Available from: http://hdl.handle.net/10803/83951.

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

Council of Science Editors:

Builes Toro S. Understanding the behavior of materials for caputre of greenhouse gases by molecular simulations. [Thesis]. Universitat Autònoma de Barcelona; 2012. Available from: http://hdl.handle.net/10803/83951

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

Open Universiteit Nederland

30. Vooys, Floris de. Importance Sampling for Credit Risk Monte Carlo Simulations using the Cross Entropy method .

Degree: 2012, Open Universiteit Nederland

URL: http://hdl.handle.net/1820/4285

► For this thesis, we applied the Cross Entropy method on a credit risk model for the ING wholesale lending portfolio and some synthetically created realistic… (more)

Subjects/Keywords: Cross Entropy method; Importance Sampling; Credit Risk; Monte Carlo Simulations

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

APA (6^th Edition):

Vooys, F. d. (2012). Importance Sampling for Credit Risk Monte Carlo Simulations using the Cross Entropy method . (Masters Thesis). Open Universiteit Nederland. Retrieved from http://hdl.handle.net/1820/4285

Chicago Manual of Style (16^th Edition):

Vooys, Floris de. “Importance Sampling for Credit Risk Monte Carlo Simulations using the Cross Entropy method .” 2012. Masters Thesis, Open Universiteit Nederland. Accessed December 08, 2019. http://hdl.handle.net/1820/4285.

MLA Handbook (7^th Edition):

Vooys, Floris de. “Importance Sampling for Credit Risk Monte Carlo Simulations using the Cross Entropy method .” 2012. Web. 08 Dec 2019.

Vancouver:

Vooys Fd. Importance Sampling for Credit Risk Monte Carlo Simulations using the Cross Entropy method . [Internet] [Masters thesis]. Open Universiteit Nederland; 2012. [cited 2019 Dec 08]. Available from: http://hdl.handle.net/1820/4285.

Council of Science Editors:

Vooys Fd. Importance Sampling for Credit Risk Monte Carlo Simulations using the Cross Entropy method . [Masters Thesis]. Open Universiteit Nederland; 2012. Available from: http://hdl.handle.net/1820/4285

Open Access Theses and Dissertations