Дисертації з теми "Non-equilibrium and Equilibrium Monte Carlo Simulations"
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De, Joannis Jason. "Equilibrium properties of polymer solutions at surfaces Monte Carlo simulations /." [Florida] : State University System of Florida, 2000. http://etd.fcla.edu/etd/uf/2000/ane5947/dissertation%5Fdone.pdf.
Повний текст джерелаTitle from first page of PDF file. Document formatted into pages; contains ix, 242 p.; also contains graphics. Vita. Includes bibliographical references (p. 232-241).
Rudzinsky, Michael Steven. "Theoretical and Simulation Studies of a Driven Diffusive System." Diss., Virginia Tech, 2000. http://hdl.handle.net/10919/26162.
Повний текст джерелаPh. D.
Anderson, Mark Jule Jr. "Cooperative Behavior in Driven Lattice Systems with Shifted Periodic Boundary Conditions." Diss., Virginia Tech, 1998. http://hdl.handle.net/10919/30606.
Повний текст джерелаPh. D.
Korniss, György. "Non-equilibrium Phase Transitions and Steady States in Biased Diffusion of Two Species." Diss., Virginia Tech, 1997. http://hdl.handle.net/10919/30607.
Повний текст джерелаPh. D.
Siretskiy, Alexey. "Monte Carlo Simulations of the Equilibrium Properties of Semi-stiff Polymer Chains : Efficient Sampling from Compact to Extended Structures." Doctoral thesis, Uppsala universitet, Fysikalisk kemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-151618.
Повний текст джерелаPatel, Sonal. "Determination of Phase Equilibria and the Critical Point Using Two-Phase Molecular Dynamics Simulations with Monte Carlo Sampling." BYU ScholarsArchive, 2012. https://scholarsarchive.byu.edu/etd/3587.
Повний текст джерелаKrometis, Justin. "Lane Preference in a Simple Traffic Model." Thesis, Virginia Tech, 2004. http://hdl.handle.net/10919/42365.
Повний текст джерелаMaster of Science
Li, Linjun. "Systems Driven out of Equilibrium with Energy Input at Interfaces or Boundaries." Diss., Virginia Tech, 2015. http://hdl.handle.net/10919/77884.
Повний текст джерелаPh. D.
Binauld, Quentin. "Modélisation et simulation du rayonnement dans les jets de moteurs à propergol solide à haute altitude." Thesis, Université Paris-Saclay (ComUE), 2018. http://www.theses.fr/2018SACLC090/document.
Повний текст джерелаRadiation from solid propellant rocketplumes is important for the prediction of thermalfluxes on vehicle walls and of plume signature. Athigh altitudes, of approximately 100 km, those plumesare characterized by two-phase compressible flows,highly rarefied in some regions, composed of aluminaparticles and exhaust combustion gases. Radiativetransfer plays an important role in the cooling and thephase change of the particles.In order to carry out numerical simulations of rocketplumes and their radiation, several models have beendeveloped. The radiation of the gas phase is takeninto account using statistical narrow bands models.The supercooling phenomenon has been modeled todeal with the phase change of alumina and to obtaincorrect temperature fields for the different size classesof particles. Finally, a splitting method of the radiativepower has been established to enable the couplingbetween radiation and the flow field under gas/particlethermal non-equelibrium. These models have beenimplemented in a calculation platform, enabling tocouple a Navier-Stokes solver for the gas phase, anEulerian solver dealing with the dispersed phase anda radiative solver based on a Monte Carlo method.The developed numerical tool has been partly validatedcomparing our results with the measurementsobtained during the BSUV2 experiment. In the conditionsof this experiment, particle radiation is shownto be predominant but the contribution of the gasphase is found to be non-negligible. Simulations underdifferent hypotheses have put the emphasis onthe importance of radiative transfer, coupled with thesupercooling phenomenon, for an accurate evaluationof particle temperature fields.The last part of this work focuses on the study ofgas vibrational non-equilibrium and its impact on radiationfrom high altitude plumes. It is shown thatthe slow deexcitation of vibrational levels of the CO2molecule during the plume expansion may increasesignificantly its radiation
Rodrigues, Áttila Leães. "Estudo de transições de fase em sistemas com simetria \"up-down\" e estados absorventes." Universidade de São Paulo, 2014. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-26092014-105955/.
Повний текст джерелаIn this work we studied a stochastic model with ising symmetry and two simmetric absorbing configurations in a three-dimensional cubic lattice and in two dimensions using a triangular lattice. The study took into account simple mean-field approximations and Monte Carlo simulations. The results showed that the model has a second-order transition from a paramagnetic phase to a ferromagnetic phase and second-order transition from ferromagnetic phase to the absorbing one. A first-order phase transition from the paramagnetic phase to the absorbing phase is observed too. In the phase diagram the two second-order transition lines aproaches to the point where the model behaves like the voter model.
Siddique, Shahnewaz. "Failure mechanisms of complex systems." Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/51831.
Повний текст джерелаYewande, Emmanuel Oluwole. "Modelling and simulation of surface morphology driven by ion bombardment." Doctoral thesis, [S.l.] : [s.n.], 2006. http://webdoc.sub.gwdg.de/diss/2006/yewande.
Повний текст джерелаLee, Ming Ripman, and 李明. "Monte Carlo simulation for confined electrolytes." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2000. http://hub.hku.hk/bib/B31240513.
Повний текст джерелаLee, Ming Ripman. "Monte Carlo simulation for confined electrolytes /." Hong Kong : University of Hong Kong, 2000. http://sunzi.lib.hku.hk/hkuto/record.jsp?B22055009.
Повний текст джерелаBernardin, Frederick E. "Application of Semi-Grand Canonical Monte Carlo (SGMC) methods to describe non-equilibrium polymer systems." Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/42428.
Повний текст джерелаIncludes bibliographical references.
Understanding the structure of materials, and how this structure affects their properties, is an important step towards the understanding that is necessary in order to apply computational methods to the end of designing materials to fit very specific needs. Such needs include specific optical and mechanical properties. In polymers, the ability to easily create orientation through a variety of processes allows the production of materials that, while chemically similar, exhibit a wide variety of optical and mechanical properties. The ability to illuminate the connections between structure and optical or mechanical properties depends on the ability to reliably interpret a wide variety of experimental measurements. I assert that thermodynamic consistency and energy minimization is an integral part of this endeavor; reliable analyses of structure and properties are built upon the foundation of a minimum-free-energy ensemble of configurations that reproduces the experimental results. This project encompasses three goals, which make up this thesis: 1) to show how sets of experimental measurements are integrated into simulations to produce thermodynamically consistent, minimum-free-energy ensembles; 2) to show how these ensembles can characterize the conformations of macromolecules, which are not available from direct simulation; 3) to show how dynamic processes, which create inhomogeneous systems can be incorporated, along with experimental structural measurements, into thermodynamically consistent, minimum-free-energy ensembles. To achieve the first of these goals, we describe the application of the Semi-Grand Canonical Monte Carlo (SGMC) method to analyze and interpret experimental data for non-equilibrium polymer melts and glasses. Experiments that provide information about atomic-level ordering, e.g. birefringence, are amenable to this approach.
(cont.) Closure of the inverse problem of determining the structural detail from limited data is achieved by selecting the lowest-free-energy ensemble of configurations that reproduces the experimental data. The free energy is calculated using the thermodynamic potential of the appropriate semi-grand canonical (SGC) ensemble ... , as defined by the experimental data. To illustrate the method we examine uniaxially oriented polyethylene melts of average chain length up to C400. The simulation results are analyzed for features not explicitly measured by birefringence, such as the density, torsion angle distribution, molecular scale orientation and free energy, to understand more fully the underlying features of these non-equilibrium states. The stress-optical rule for polyethylene is evaluated in this way. The second goal is achieved through multi-scale modeling, which requires the selection and preservation of information crucial to understanding the behavior of a system at appropriate length and time scales. For a description of processed polymers, such a model must successfully link rheological properties with atomic-level structure. We propose a method for the calculation of an important rheological state descriptor, the configuration tensor
(cont.) Because the characteristic relaxation times of processed polymer chains often span several orders of magnitude, it is commonly the case that partial relaxation of the chains is frozen into the final product. We report results of molecular simulations by the Semi-grand Canonical Monte Carlo (SGMC) method to study the orientation-dependent elasticity of glassy polystyrene as a function of both the system-average degree of orientation and the degree of relaxation of chain ends at a constant average degree of orientation, in accord with the tube model of Doi and Edwards. Our simulations reproduce quantitatively the experimentally observed changes in the tensile modulus E33 as a function of both average orientation and inhomogeneity of the orientation due to partial relaxation. The results show that the partial relaxation of the polymer chains is sufficient to explain the observed variation of mechanical properties for samples that differ in processing history, yet have the same observed birefringence.
by Frederick E. Bernardin, III.
Ph.D.
Daquila, George Lawrence. "Monte Carlo analysis of non-equilibrium steady states and relaxation kinetics in driven lattice gases." Diss., Virginia Tech, 2011. http://hdl.handle.net/10919/28701.
Повний текст джерелаPh. D.
Johnson, Tomi Harry. "Non-equilibrium strongly-correlated dynamics." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:55d438cc-d9a1-4898-ac05-49299bad6806.
Повний текст джерелаMartins, Tiago Dias 1986. "Implementação e testes de Métodos Monte Carlo para simulação de equilíbrio sólido-líquido." [s.n.], 2011. http://repositorio.unicamp.br/jspui/handle/REPOSIP/266900.
Повний текст джерелаDissertação (mestrado) - Universidade Estadual de Campinas, Faculdade de Engenharia Química
Made available in DSpace on 2018-08-18T21:35:53Z (GMT). No. of bitstreams: 1 Martins_TiagoDias_M.pdf: 4166409 bytes, checksum: 78baf81dcc9cf9d746302c21e813f9e2 (MD5) Previous issue date: 2011
Resumo: O estudo a nível microscópico do Equilíbrio Sólido-Líquido (ESL) só se desenvolveu a partir do século XX e ainda existem aspectos de tal fenômeno que não são bem compreendidos, mesmo para os sistemas mais simples. Por esse motivo, é necessário que métodos eficientes para simular diretamente o ESL sejam formulados. O principal objetivo deste trabalho foi desenvolver e implementar Métodos Monte Carlo Multicanônicos para simular o ESL de sistemas de Lennard-Jones e, então, avaliar a aplicabilidade de tais métodos com base na sua eficiência. Primeiramente, buscou-se melhorar os resultados do método desenvolvido por Muguruma e Okamoto (2008), que visava amostrar a energia do sistema uniformemente e o volume com probabilidade de Boltzmann, enquanto mantinha-se fixo o número de partículas da caixa de simulação cúbica. Em seguida, uma nova abordagem foi proposta, cuja principal característica é não restringir o formato da caixa, embora a amostragem fosse realizada da mesma forma. Em ambos os métodos, a densidade de estados do sistema foi estimada usando a técnica da matriz de transições e uma abordagem de paralelização das simulações foi empregada a fim de se obter uma amostragem mais efetiva. Os resultados obtidos com o primeiro método mostraram que uma simulação como essa depende significativamente do número de partículas. Além disso, a amostragem dos estados de energia ficou presa na fase sólida. Já os resultados obtidos com a nova metodologia foram ligeiramente melhores que os obtidos com o método anterior. A amostragem para o sistema com o menor número de partículas foi equivalente para as duas fases em questão. No entanto, as simulações com sistemas maiores apresentaram o mesmo problema apontado no método anterior. A princípio, sugeriu-se a existência de uma transição polimórfica. No entanto, simulações na fase sólida com a nova metodologia apontam o contrário. Apesar dos resultados insatisfatórios, este trabalho se constitui em um passo importante no estudo de um tema complexo, que é a previsão de Equilíbrio Sólido-Líquido utilizando métodos de simulação direta
Abstract: The study at the microscopic level of Solid-Liquid Equilibrium (SLE) was only developed in the 20th century and still exist some aspects of this phenomenon that are not well understood, even for the simplest systems. Therefore, it is necessary the development of efficient methods to directly simulate the SLE. The main objective of this work was to develop and implement Multicanonical Monte Carlo methods to simulate the SLE of the Lennard-Jones system and then evaluate their applicability based on efficiency. First, we sought to improve the performance of a method used by Muguruma and Okamoto (2008), which aimed to sample the system energy uniformly and the volume with the Boltzmann probability, while keeping fixed the number of particles in a cubic simulation box. Then a new approach was proposed, whose main feature was let the shape of the box free, although the sampling was performed in the same way. In both methods, the density of states of the system was estimated using the transition matrix technique and an approach for parallelization of the simulations was employed to obtain a more effective sampling. The results obtained with the first method showed that such a simulation depends on the number of particles present in the system. Moreover, the sampling of energy states got stuck in the solid phase. The results obtained with the new method were slightly better than those obtained with the previous method. The sampling for the system with the lowest number of particles was equivalent for the two phases concerned. However, simulations with larger systems presented the same problem of the previous method. At first, it was suggested the existence of a polymorphic transition. However, simulations in the solid phase with the new methodology show the opposite. Despite the unsatisfactory results, this work constitutes na important step in studying a complex subject, which is the prediction of Solid-Liquid Equilibrium using direct simulation methods
Mestrado
Engenharia de Processos
Mestre em Engenharia Química
Triampo, Wannapong. "Non-Equilibrium Disordering Processes In binary Systems Due to an Active Agent." Diss., Virginia Tech, 2001. http://hdl.handle.net/10919/26738.
Повний текст джерелаPh. D.
Düring, H. Gustavo. "Non-equilibrium dynamics of nonlinear wave systems : Turbulent regime, breakdown and wave condensation." Paris 6, 2010. http://www.theses.fr/2010PA066278.
Повний текст джерелаLong, Garrett Earle. "Comparative Surface Tension Predictions via Grand Canonical Transition Matrix Monte Carlo Simulation." Miami University / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=miami1533206970884063.
Повний текст джерелаBertrand, Corentin. "Algorithme Monte-Carlo pour les systèmes quantiques à fortes interactions et hors d'équilibre en nanoélectronique." Thesis, Université Grenoble Alpes (ComUE), 2019. http://www.theses.fr/2019GREAY030.
Повний текст джерелаNon-equilibrium quantum many-body problems are attracting increasingly more attention in condensed matter physics. For instance, systems of interacting electrons submitted to an external (constant or varying) electric field are studied in nanoelectronics, and more recently in materials, for the search of novel non-equilibrium states of matter. In this thesis, we developed a new numerical generic method for these problems, and apply it to the Anderson impurity model. This model is a good representation of a quantum dot coupled to one or several leads, and gives rise at equilibrium to the Kondo effect --- a manifestation of Coulomb interactions within the dot. We apply our method to compute the collapse of the Kondo effect when the quantum dot is driven out of equilibrium by a voltage bias. Our method is based on a diagrammatic Quantum Monte Carlo (QMC) algorithm. The QMC is an optimized version of the algorithm of Profumo et al. [Phys. Rev. B 91, 245154 (2015)], which computes time-dependent observables or correlation functions as perturbation series in the interaction strength U. To address the problem of diverging series at large U, we constructed a robust resummation scheme which analyses the analytical structure of the series in the U complex plane, for proposing a tailor-made regularization method using a conformal transform of the complex plane. As a post-treatment, a Bayesian technique allows to introduce non-perturbative information to tame the exacerbation of error bars caused by the resummation. We emphasize the potential application to study non-equilibrium materials through "quantum embedding" schemes, such as the Dynamical Mean Field Theory (DMFT), which allow to study lattice models through solving a self-consistent impurity model
Macé, Jean-Sébastien. "Modélisation du fonctionnement d’un gyrolaser He-Ne de très haute précision." Thesis, Paris 11, 2014. http://www.theses.fr/2014PA112160/document.
Повний текст джерелаRing laser gyros (RLG) are inertial sensors whose reliability and accuracy have been recognised since the mid-1980s. Their high sensitivity enables them to measure angular velocity with an accuracy of 10⁻³ °/ h in aeronautics. However, because of a complex functioning based on a rich and varied physics, their performances are highly dependent on the working conditions and on any modification in the manufacturing process. In this case, a numerical modelling is pertinent since it allows both a clear understanding of the ring laser physics and parametric studies which are not experimentally feasible. The global modelling of a He-Ne RLG has been the main objective of the collaboration between Sagem (Safran group), which is one of the world leader in the inertial sensors field, and the Gas and Plasma Physics Laboratory (LPGP).This modelling is “multi-physics” since RLG physics involves several disciplines (plasma, atomic and laser physics). Therefore we have developed three models specifically adapted to each field. The first one describes the modelling of the positive column of the glow discharge following a fluid approach. This model allows a quantitative description of the plasma and gives access to fundamental quantities like the electron density or the electron energy distribution function. These quantities are the required inputs for the second model which treats the kinetics of the excited states inside the He-Ne plasma. For this, a collisional-radiative model in a radial geometry (1D-CRM) has been developed. The radial geometry is justified by the importance of the transport processes of atoms and radiations which can influence the radial profile of the population inversion. Notably, the radiative transfer by self-absorption of the resonant radiative transitions has been modelled by solving the Holstein-Biberman equation by a Monte-Carlo method. This aspect is a major component of this PhD work. Diffusion of excited atoms inside the plasma has also been taken into account by solving the diffusion equation with different boundary conditions at the capillary surface. From the populations and the kinetic rates computed by 1D-CRM, the laser amplification inside the cavity has been modelled using a two-level Maxwell-Bloch approach (NADIA) taking into account the inhomogeneous gain saturation, which means to consider the thermal speed of the atoms in the direction of propagation of the laser beams. The kinetics of NADIA has been optimized and transport processes in the phase space have also been implemented. This model has been used to study the performances of the RLG linked to the amplifying medium and to derive the physical parameters needed for the development of a simulator.Concerning this simulator, a simplified physical model from NADIA has been coupled to system modules in order to reproduce the operating signal of a RLG. This allows to conduct parametric studies on the quantities defining the RLG performance in particular the dynamic bias and the so-called “Random Walk”. We showed notably that the results of our simulator are in good agreement with experimental measurements in operating conditions. Moreover, our results show that this simulator is a powerful tool for analysing experimental data
Razavi, Seyed Mostafa. "OPTIMIZATION OF A TRANSFERABLE SHIFTED FORCE FIELD FOR INTERFACES AND INHOMOGENEOUS FLUIDS USING THERMODYNAMIC INTEGRATION." University of Akron / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1481881698375321.
Повний текст джерелаNeyt, Jean-Claude. "Calcul de la tension interfaciale de mélanges gaz / eau, gaz / huile et huile / eau par simulation moléculaire." Phd thesis, Université Blaise Pascal - Clermont-Ferrand II, 2013. http://tel.archives-ouvertes.fr/tel-00962483.
Повний текст джерелаAcharya, Arjun R. "Free energy differences : representations, estimators, and sampling strategies." Thesis, University of Edinburgh, 2004. http://hdl.handle.net/1842/602.
Повний текст джерелаKaiser, Vojtech. "The Wien Effect in Electric and Magnetic Coulomb systems - from Electrolytes to Spin Ice." Thesis, Lyon, École normale supérieure, 2014. http://www.theses.fr/2014ENSL0942/document.
Повний текст джерелаA Coulomb gas or fluid comprises charged particles that interact via the Coulomb interaction. Examples of a Coulombic systems include simple and complex electrolytes together with magnetic monopoles in spin ice. The long-range nature of the Coulomb interaction leads to a rich array of phenomena.This thesis is devoted to the study of the non-equilibrium behaviour of lattice based Coulomb gases and of the quasi-particle excitations in the materials known as spin ice which constitute a Coulomb gas of magnetic charges. At the centre of this study lies the second Wien effect which describes the linear increase in conductivity when an electric field is applied to a weak electrolyte. The conductivity increases due to the generation of additional mobile charges via a field-enhanced dissociation from Coulombically bound pairs.The seminal theory of Onsager gave a detailed analysis of the Wien effect. We use numerical simulations not only to confirm its validity in a lattice Coulomb gas for the first time but mainly to study its extensions due to the role of the ionic atmosphere and field-dependent mobility. The simulations also allow us to observe the microscopic correlations underlying the Wien effect.Finally, we look more closely at the emergent gas of monopoles in spin ice—the magnetolyte. The magnetic behaviour of spin ice reflects the properties of the Coulomb gas contained within. We verify the presence of the Wien effect in model spin ice and in the process predict the non-linear response when exposed to a periodic driving field, or to a field quench using Wien effect theory. We use a straightforward extension of the lattice Coulomb gas simulations to refine our predictions. It is a highly unusual result to find an analytic theory for the non-equilibrium behaviour of a highly frustrated system beyond linear response
Klamser, Juliane Uta. "Transitions de phase en basse dimension à l’équilibre et hors d’équilibre." Thesis, Sorbonne université, 2018. http://www.theses.fr/2018SORUS333.
Повний текст джерелаAlthough nature is three-dimensional, lower dimensional systems are often effectively realized offering fascinating new physics. The subject of this thesis is phase transitions in low dimensions, with its primary focus on non-equilibrium phases in two-dimensional active matter. Unlike passive systems, active particles are driven by energy injected at the microscopic scale from internal degrees of freedom resulting in an irreversible dynamics, often giving rise to macroscopic phases in striking contrast to equilibrium. A goal is to give a quantitative characterization of such non-equilibrium phases and to capture these in simplest realizations of active matter. The thesis explores two-dimensional self-propelled particles with isotropic pair-wise interactions. The dynamics (persistent kinetic Monte Carlo) is a variant of passive disks and different from well-known models of active matter. A full quantitative phase diagram is presented including motility induced phase separation (MIPS) as seen in other active systems. Additionally, the famous two-step melting scenario with the hexatic phase extends far from equilibrium. In this non-equilibrium scenario, the activity can melt a 2D solid and the melting lines remain separated from MIPS. The second part explores a frequently debated issue of the existence of phase transitions in classical one-dimensional models with short-range interactions at non-zero temperature. A widely shared misconception is that such transitions are not possible. A clear counterexample to this belief is given where non-analyticity in the free energy emerges from a new mechanism with a geometrical origin, which is then established on a rigorous ground
Zhang, Kai. "Equilibrium and Non-equilibrium Monte Carlo Simulations of Microphases and Cluster Crystals." Diss., 2012. http://hdl.handle.net/10161/5856.
Повний текст джерелаSoft matter systems exhibiting spatially modulated patterns on a mesoscale are characterized by many long-lived metastable phases for which relaxation to equilibrium is difficult and a satisfactory thermodynamic description is missing. Current dynamical theories suffer as well, because they mostly rely on an understanding of the underlying equilibrium behavior. This thesis relates the study of two canonical examples of modulated systems: microphase and cluster crystal formers. Microphases are the counterpart to gas-liquid phase separation in systems with competing short-range attractive and long-range repulsive interactions. Periodic lamellae, cylinders, clusters, etc., are thus observed in a wide variety of physical and chemical systems, such as multiblock copolymers, oil-water surfactant mixtures, charged colloidal suspensions, and magnetic materials. Cluster crystals in which each lattice site is occupied by multiple particles are formed in systems with steep soft-core repulsive interactions. Dendrimers have been proposed as a potential experimental realization. In order to access and understand the equilibrium properties of modulated systems, we here develop novel Monte Carlo simulation methods. A thermodynamic integration scheme allows us to calculate the free energy of specific modulated phases, while a [N]pT ensemble simulation approach, in which both particle number and lattice spacing fluctuate, allows us to explore their phase space more efficiently. With these two methods, we solve the equilibrium phase behavior of five schematic modulated-phase-forming spin and particle models, including the axial next-nearest-neighbor Ising (ANNNI) model, the Ising-Coulomb (IC) model, the square-well linear (SWL) model, the generalized exponential model of index 4 (GEM-4) and the penetrable sphere model (PSM). Interesting new physics ensues. In the ANNNI layered regime, simple phases are not found to play a particularly significant role in the devil's flowers and interfacial roughening plays at most a small role. With the help of generalized order parameters, the paramagnetic-modulated critical transition of the ANNNI model is also studied. We confirm the XY universality of the paramagnetic-modulated transition and its isotropic nature. With our development of novel free energy minimization schemes, the determination of a first phase diagram of a particle-based microphase former SWL is possible. We identify the low temperature GEM-4 phase diagram to be hybrid between the Gaussian core model (GCM) and the PSM. The system additionally exhibits S-shaped doubly reentrant phase sequences as well as critical isostructural transitions between face-centered cubic (FCC) cluster solids of different integer occupancy. The fluid-solid coexistence in the PSM phase diagram presents a crossover behavior around T~0.1, below which the system approaches the hard sphere limit. Studying this regime allows us to correct and reconcile prior DFT and cell theory work around this transition.
Dissertation
Alhakeem, Eyad Ali. "Dosimetry at extreme non-charged particle equilibrium conditions using Monte Carlo and specialized dosimeters." Thesis, 2018. https://dspace.library.uvic.ca//handle/1828/10123.
Повний текст джерелаGraduate
2019-08-30
Langenberg, Marcel Simon. "Energy dissipation and transport in polymeric switchable nanostructures via a new energy-conserving Monte-Carlo scheme." Doctoral thesis, 2018. http://hdl.handle.net/11858/00-1735-0000-002E-E3BB-7.
Повний текст джерелаNag, Shubhadeep. "Novel and Fundamental Studies of Separation Methods Leading to Very High Degree of Separation of Molecular Mixtures and Related Studies." Thesis, 2021. https://etd.iisc.ac.in/handle/2005/5224.
Повний текст джерелаInstitute Scholarship (Ministry of Education, Govt. of India)
(9674882), Sayan Basak. "Hysteresis and Pattern Formation in Electronic Phase Transitions in Quantum Materials." Thesis, 2020.
Знайти повний текст джерелаMoodley, Suren. "Monte Carlo molecular simulation of binary fluid-phase equilibrium using heterogeneous mixing parameters." Thesis, 2012. http://hdl.handle.net/10413/8984.
Повний текст джерелаDu, Preez Nicholas Bruce. "Determination of phase equilibria for long-chain linear hydrocarbons by Monte Carlo simulation." Thesis, 2005. http://hdl.handle.net/10413/2846.
Повний текст джерелаThesis (M.Sc.Eng.)-University of KwaZulu-Natal, Durban, 2005.
"Molecular simulation of vapour-liquid equilibrium using beowulf clusters." Thesis, 2010. http://hdl.handle.net/10413/1541.
Повний текст джерелаDüren, Tina. "Molecular modelling of equilibrium adsorption and transport diffusion in microporous solids /." 2002. http://www.gbv.de/dms/ilmenau/toc/35242303X.PDF.
Повний текст джерелаLiu, Cheng-Wei. "Computational studies of thermal and quantum phase transitions approached through non-equilibrium quenching." Thesis, 2015. https://hdl.handle.net/2144/15436.
Повний текст джерелаBlaschke, Johannes Paul. "Entropic Motors." Doctoral thesis, 2014. http://hdl.handle.net/11858/00-1735-0000-0022-5E50-C.
Повний текст джерела