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Monte Carlo Diffusion Studies
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Book Synopsis Monte Carlo Diffusion Studies by : D.J. Fisher
Download or read book Monte Carlo Diffusion Studies written by D.J. Fisher and published by Trans Tech Publications Ltd. This book was released on 2015-02-13 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Adsorption and Diffusion by : Hellmut G. Karge
Download or read book Adsorption and Diffusion written by Hellmut G. Karge and published by Springer Science & Business Media. This book was released on 2008-06-17 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: "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.
Book Synopsis Monte Carlo Simulation Studies of Diffusion Coefficients and Mobilities for Ionic Swarm Drifting in Atomic and Molecular Gases by : Minmei Li
Download or read book Monte Carlo Simulation Studies of Diffusion Coefficients and Mobilities for Ionic Swarm Drifting in Atomic and Molecular Gases written by Minmei Li and published by . This book was released on 1996 with total page 196 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Time-dependent Monte Carlo Studies of Surface Diffusion by : Ann Marie Bowler
Download or read book Time-dependent Monte Carlo Studies of Surface Diffusion written by Ann Marie Bowler and published by . This book was released on 1990 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum Monte Carlo Methods in Physics and Chemistry by : M.P. Nightingale
Download or read book Quantum Monte Carlo Methods in Physics and Chemistry written by M.P. Nightingale and published by Springer Science & Business Media. This book was released on 1998-12-31 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Monte Carlo Studies of Diffusion-limited Trapping Reactions in Restricted Geometries by : Rodney Schoonover
Download or read book Monte Carlo Studies of Diffusion-limited Trapping Reactions in Restricted Geometries written by Rodney Schoonover and published by . This book was released on 1993 with total page 670 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Diffusion Monte Carlo Studies of Excited States of CH5+ by : Charlotte Elizabeth Hinkle
Download or read book Diffusion Monte Carlo Studies of Excited States of CH5+ written by Charlotte Elizabeth Hinkle and published by . This book was released on 2007 with total page 106 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: Transition path sampling and diffusive barrier crossing to simulaterare events Dissipative particle dynamic as a course-grained simulation technique Novel schemes to compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations Multiple-time step algorithms as an alternative for constraints Defects in solids The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Book Synopsis Applications of the Monte Carlo Method in Statistical Physics by : Kurt Binder
Download or read book Applications of the Monte Carlo Method in Statistical Physics written by Kurt Binder and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Monte Carlo Research Series by : Joe R. Beeler (Jr.)
Download or read book Monte Carlo Research Series written by Joe R. Beeler (Jr.) and published by . This book was released on 1961 with total page 18 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Monte Carlo Studies of Diffusion in Crowded Environments by : Brandy Grove
Download or read book Monte Carlo Studies of Diffusion in Crowded Environments written by Brandy Grove and published by . This book was released on 2014 with total page 33 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Diffusion Monte Carlo Studies of Quantum Solvation: Finding Nodal Functions of Wavefunctions Using a Genetic Algorithm by :
Download or read book Diffusion Monte Carlo Studies of Quantum Solvation: Finding Nodal Functions of Wavefunctions Using a Genetic Algorithm written by and published by . This book was released on 2005 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Handbook of Solid State Diffusion: Volume 1 by : Aloke Paul
Download or read book Handbook of Solid State Diffusion: Volume 1 written by Aloke Paul and published by Elsevier. This book was released on 2017-04-11 with total page 550 pages. Available in PDF, EPUB and Kindle. Book excerpt: Handbook of Solid State Diffusion, Volume 1: Diffusion Fundamentals and Techniques covers the basic fundamentals, techniques, applications, and latest developments in the area of solid-state diffusion, offering a pedagogical understanding for students, academicians, and development engineers. Both experimental techniques and computational methods find equal importance in the first of this two-volume set. Volume 1 covers the fundamentals and techniques of solid-state diffusion, beginning with a comprehensive discussion of defects, then different analyzing methods, and finally concluding with an exploration of the different types of modeling techniques. Presents a handbook with a short mathematical background and detailed examples of concrete applications of the sophisticated methods of analysis Enables readers to learn the basic concepts of experimental approaches and the computational methods involved in solid-state diffusion Covers bulk, thin film, and nanomaterials Introduces the problems and analysis in important materials systems in various applications Collates contributions from academic and industrial problems from leading scientists involved in developing key concepts across the globe
Book Synopsis Diffusion Monte Carlo Studies of CH5+ by : Lindsay Marie Johnson
Download or read book Diffusion Monte Carlo Studies of CH5+ written by Lindsay Marie Johnson and published by . This book was released on 2006 with total page 88 pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract: The Diffusion Monte Carlo method is used to determine the ground state properties of protonated methane (CH5). Reported are the normal modes of the molecule at each of its stationary points, as well as the probability distributions projected onto the atom-atom distances for both carbon-hydrogen and hydrogen-hydrogen distances. Probability distributions for the motions over the two saddle points on the potential energy surface are also given. Vibrationally averaged rotational constants using Eckart frames at each of the stationary points are calculated and reported. In addition, deuterated isotopologues (CH4D+3 CH2D3+ and CD5+) are studied and described. Infrared spectra for all isotopologues are calculated using the double harmonic approximation, and are also presented.
Book Synopsis Introduction to Computational Materials Science by : Richard LeSar
Download or read book Introduction to Computational Materials Science written by Richard LeSar and published by Cambridge University Press. This book was released on 2013-03-28 with total page 429 pages. Available in PDF, EPUB and Kindle. Book excerpt: Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavior. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modeling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.
Book Synopsis Publications Combined - Over 100 Studies In Nanotechnology With Medical, Military And Industrial Applications 2008-2017 by :
Download or read book Publications Combined - Over 100 Studies In Nanotechnology With Medical, Military And Industrial Applications 2008-2017 written by and published by Jeffrey Frank Jones. This book was released on with total page 7322 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over 7,300 total pages ... Just a sample of the contents: Title : Multifunctional Nanotechnology Research Descriptive Note : Technical Report,01 Jan 2015,31 Jan 2016 Title : Preparation of Solvent-Dispersible Graphene and its Application to Nanocomposites Descriptive Note : Technical Report Title : Improvements To Micro Contact Performance And Reliability Descriptive Note : Technical Report Title : Delivery of Nanotethered Therapies to Brain Metastases of Primary Breast Cancer Using a Cellular Trojan Horse Descriptive Note : Technical Report,15 Sep 2013,14 Sep 2016 Title : Nanotechnology-Based Detection of Novel microRNAs for Early Diagnosis of Prostate Cancer Descriptive Note : Technical Report,15 Jul 2016,14 Jul 2017 Title : A Federal Vision for Future Computing: A Nanotechnology-Inspired Grand Challenge Descriptive Note : Technical Report Title : Quantifying Nanoparticle Release from Nanotechnology: Scientific Operating Procedure Series: SOP C 3 Descriptive Note : Technical Report Title : Synthesis, Characterization And Modeling Of Functionally Graded Multifunctional Hybrid Composites For Extreme Environments Descriptive Note : Technical Report,15 Sep 2009,14 Mar 2015 Title : Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters using Density Functional Theory Descriptive Note : Technical Report Title : Nanotechnology for the Solid Waste Reduction of Military Food Packaging Descriptive Note : Technical Report,01 Apr 2008,01 Jan 2015 Title : Magneto-Electric Conversion of Optical Energy to Electricity Descriptive Note : Final performance rept. 1 Apr 2012-31 Mar 2015 Title : Surface Area Analysis Using the Brunauer-Emmett-Teller (BET) Method: Standard Operating Procedure Series: SOP-C Descriptive Note : Technical Report,30 Sep 2015,30 Sep 2016 Title : Stabilizing Protein Effects on the Pressure Sensitivity of Fluorescent Gold Nanoclusters Descriptive Note : Technical Report Title : Theory-Guided Innovation of Noncarbon Two-Dimensional Nanomaterials Descriptive Note : Technical Report,14 Feb 2012,14 Feb 2016 Title : Deterring Emergent Technologies Descriptive Note : Journal Article Title : The Human Domain and the Future of Army Warfare: Present as Prelude to 2050 Descriptive Note : Technical Report Title : Drone Swarms Descriptive Note : Technical Report,06 Jul 2016,25 May 2017 Title : OFFSETTING TOMORROW'S ADVERSARY IN A CONTESTED ENVIRONMENT: DEFENDING EXPEDITIONARY ADVANCE BASES IN 2025 AND BEYOND Descriptive Note : Technical Report Title : A Self Sustaining Solar-Bio-Nano Based Wastewater Treatment System for Forward Operating Bases Descriptive Note : Technical Report,01 Feb 2012,31 Aug 2017 Title : Radiation Hard and Self Healing Substrate Agnostic Nanocrystalline ZnO Thin Film Electronics Descriptive Note : Technical Report,26 Sep 2011,25 Sep 2015 Title : Modeling and Experiments with Carbon Nanotubes for Applications in High Performance Circuits Descriptive Note : Technical Report Title : Radiation Hard and Self Healing Substrate Agnostic Nanocrystalline ZnO Thin Film Electronics (Per5 E) Descriptive Note : Technical Report,01 Oct 2011,28 Jun 2017 Title : High Thermal Conductivity Carbon Nanomaterials for Improved Thermal Management in Armament Composites Descriptive Note : Technical Report Title : Emerging Science and Technology Trends: 2017-2047 Descriptive Note : Technical Report Title : Catalysts for Lightweight Solar Fuels Generation Descriptive Note : Technical Report,01 Feb 2013,31 Jan 2017 Title : Integrated Real-Time Control and Imaging System for Microbiorobotics and Nanobiostructures Descriptive Note : Technical Report,01 Aug 2013,31 Jul 2014
Book Synopsis Monte Carlo Analysis of Rarefied-gas Diffusion Including Variance Reduction Using the Theory of Markov Random Walks by : Morris Perlmutter
Download or read book Monte Carlo Analysis of Rarefied-gas Diffusion Including Variance Reduction Using the Theory of Markov Random Walks written by Morris Perlmutter and published by . This book was released on 1973 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular diffusion through a rarefied gas is analyzed by using the theory of Markov random walks. The Markov walk is simulated on the computer by using random numbers to find the new states from the appropriate transition probabilities. As the sample molecule during its random walk passes a scoring position, which is a location at which the macroscopic diffusing flow variables such as molecular flux and molecular density are desired, an appropriate payoff is scored. The payoff is a function of the sample molecule velocity. For example, in obtaining the molecular flux across a scoring position, the random walk payoff is the net number of times the scoring position has been crossed in the positive direction. Similarly, when the molecular density is required, the payoff is the sum of the inverse velocity of the sample molecule passing the scoring position. The macroscopic diffusing flow variables are then found from the expected payoff of the random walks.
