Monte Carlo Diffusion Studies
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Monte Carlo Diffusion Studies
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Author : D.J. Fisher
language : en
Publisher: Trans Tech Publications Ltd
Release Date : 2015-02-13
Monte Carlo Diffusion Studies written by D.J. Fisher and has been published by Trans Tech Publications Ltd this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-02-13 with Technology & Engineering categories.
The Monte Carlo method, largely the brainchild of Stanislaw Ulam and first implemented by John von Neumann, depends upon the use of digital computers and is therefore very much a product of post-WW2 technological developments; even though one could argue that the Buffons Needle estimate was an ancestor of the technique. The probabilistic nature of the method makes it a good choice for modeling those physical phenomena which involve similarly random motions at the atomic scale; a particularly good example being that of mass diffusion. The present volume comprises a compilation of selected Monte Carlo studies of diffusion in borides, carbides, diamond, graphene, graphite, hydrides, ice, metals, oxides, semiconductors, sulfides, zeolites and other materials. General aspects of diffusion are also covered. The 516 entries cover the period from 1966 to 2014.
Monte Carlo Simulation Studies Of Diffusion Coefficients And Mobilities For Ionic Swarm Drifting In Atomic And Molecular Gases
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Author : Minmei Li
language : en
Publisher:
Release Date : 1996
Monte Carlo Simulation Studies Of Diffusion Coefficients And Mobilities For Ionic Swarm Drifting In Atomic And Molecular Gases written by Minmei Li and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Electron transport categories.
Time Dependent Monte Carlo Studies Of Surface Diffusion
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Author : Ann Marie Bowler
language : en
Publisher:
Release Date : 1990
Time Dependent Monte Carlo Studies Of Surface Diffusion written by Ann Marie Bowler and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1990 with Diffusion categories.
Diffusion Monte Carlo Studies Of Excited States Of Ch5
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Author : Charlotte Elizabeth Hinkle
language : en
Publisher:
Release Date : 2007
Diffusion Monte Carlo Studies Of Excited States Of Ch5 written by Charlotte Elizabeth Hinkle and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with Chemistry categories.
Abstract: CH5+ and its dynamics have long been of interest due to its unusual behavior, instability in anything but gas phase, arid highly fluxional structure. Excited state motions of CH5+ are studied using Diffusion Monte Carlo Techniques. Low energy motions between 30 and 400 cm−1 and higher energy bending and stretching rmotions (1000-3200 cm−1) are analyzed. While the C[s](I) structure of the ground state is preferred, motions that cause a break in symmetry between H[D] and H[E] in the rotor, cause CH5 to have a preference for the C[s](II) structure. The energies of the Diffusion Monte Carlo calculations are compared to the low resolution FELIX spectra obtained by Asvany et al.
Quantum Monte Carlo Methods In Physics And Chemistry
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Author : M.P. Nightingale
language : en
Publisher: Springer Science & Business Media
Release Date : 1998-12-31
Quantum Monte Carlo Methods In Physics And Chemistry written by M.P. Nightingale and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-12-31 with Science categories.
In recent years there has been a considerable growth in interest in Monte Carlo methods, and quantum Monte Carlo methods in particlular. Clearly, the ever-increasing computational power available to researchers, has stimulated the development of improved algorithms, and almost all fields in computational physics and chemistry are affected by their applications. Here we just mention some fields that are covered in the lecture notes contained in this volume, viz. electronic structure studies of atoms, molecules and solids, nuclear structure, and low- or zero-temperature studies of strongly-correlated quantum systems, both of the continuum and lattice variety, and cooperative phenomena in classical systems. Although each area of application may have its own peculiarities, requiring specialized solutions, all share the same basic methodology. It was with the intention of bringing together researchers and students from these various areas that the NATO Advanced Study Institute on Quantum Monte Carlo Methods in Physics and Chemistry was held at Cornell University from 12 to 24 July, 1998. This book contains material presented at the Institute in a series of mini courses in quantum Monte Carlo methods. The program consisted of lectures predominantly of a pedagogical nature, and of more specialized seminars. The levels varied from introductory to advanced, and from basic methods to applications; the program was intended for an audience working towards the Ph.D. level and above. Despite the essentially pedagogic nature of the Institute, several of the lectures and seminars contained in this volume present recent developments not previously published.
Monte Carlo Studies Of Diffusion Limited Trapping Reactions In Restricted Geometries
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Author : Rodney Schoonover
language : en
Publisher:
Release Date : 1993
Monte Carlo Studies Of Diffusion Limited Trapping Reactions In Restricted Geometries written by Rodney Schoonover and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with categories.
Monte Carlo Studies Of Diffusion In Crowded Environments
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Author : Brandy Grove
language : en
Publisher:
Release Date : 2014
Monte Carlo Studies Of Diffusion In Crowded Environments written by Brandy Grove and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with Diffusion categories.
In a mixture with multiple dissolved solutes, the diffusivity depends on the density of all components. Interactions among species may give rise to phase separation; the resulting microstructure affects diffusive transport. This mechanism may play an important role in diffusion within cell membranes. We explore this via Monte Carlo simulation of the two-dimensional lattice gas. A grid is populated by "blocker" particles. "Tracer" particles are released on one side of the grid and diffuse via nearest-neighbor hops; particles that reach the opposite side exit the system. Ising-like interactions of all particles are taken into account via the Metropolis algorithm. The interactions cause blocker particles to attract, aggregating into clusters at low temperature; tracer is miscible with the surrounding solution. At high temperature, both species are miscible. We examine how flux affects microstructure, and how microstructure affects transport. These results yield insight into fundamental mechanisms affecting transport in crowded mixtures.
Diffusion Monte Carlo Studies Of Quantum Solvation Finding Nodal Functions Of Wavefunctions Using A Genetic Algorithm
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Author :
language : en
Publisher:
Release Date : 2005
Diffusion Monte Carlo Studies Of Quantum Solvation Finding Nodal Functions Of Wavefunctions Using A Genetic Algorithm written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.
Solvation is important in many chemical reactions since most reactions occur in solution. Recently, progress has been made using helium-4 nanodroplets as the solvent at temperatures close to absolute zero. Because helium-4 is a superfluid it solvates dissolved molecules much differently that does a conventional solvent. This opens up the possibility of performing new types of chemistry in the superfluid environment. However, the nature of the interaction of the dissolved species with the solvent remains poorly understood. The basic question to be answered in this project is: how does the quantum solvent perturb the rotational dynamics of the solute particles? In this project the dissolved molecule will initially be taken to be an HCN molecule. Its behavior as a function of the number of solvent He atoms will be studied. The approach taken is computational and employs the fixed-node quantum diffusion Monte Carlo method. A novel feature is the use of a genetic algorithm to determine the nodal structure of the rotational states of the solute molecule.
Applications Of The Monte Carlo Method In Statistical Physics
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Author : Kurt Binder
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Applications Of The Monte Carlo Method In Statistical Physics written by Kurt Binder and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
Deals with the computer simulation of complex physical sys- tems encounteredin condensed-matter physics and statistical mechanics as well as in related fields such as metallurgy, polymer research, lattice gauge theory and quantummechanics.
Adsorption And Diffusion
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Author : Hellmut G. Karge
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-06-17
Adsorption And Diffusion written by Hellmut G. Karge and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-06-17 with Science categories.
"Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. The contributions are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 treats fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion. Various methods of measuring adsorption and diffusion are described and discussed.