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Reaction Rate Theory and Rare Events

Reaction Rate Theory and Rare Events
A Book

by Baron Peters

  • Publisher : Elsevier
  • Release : 2017-03-22
  • Pages : 634
  • ISBN : 0444594701
  • Language : En, Es, Fr & De
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Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events Uses graphics and explicit examples to explain concepts Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises

Kinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials

Kinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials
A Book

by Gregoire Nicolis,Dominique Maes

  • Publisher : John Wiley & Sons
  • Release : 2012-05-22
  • Pages : 339
  • ISBN : 111816783X
  • Language : En, Es, Fr & De
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The Advances in Chemical Physics series—the cutting edge of research in chemical physics The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series presents contributions from internationally renowned chemists and serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics. This volume explores: Kinetics and thermodynamics of fluctuation-induced transitions in multistable systems (G. Nicolis and C. Nicolis) Dynamical rare event simulation techniques for equilibrium and nonequilibrium systems (Titus S. van Erp) Confocal depolarized dynamic light scattering (M. Potenza, T. Sanvito, V. Degiorgio, and M. Giglio) The two-step mechanism and the solution-crystal spinodal for nucleation of crystals in solution (Peter G. Vekilov) Experimental studies of two-step nucleation during two-dimensional crystallization of colloidal particles with short-range attraction (John R. Savage, Liquan Pei, and Anthony D. Dinsmore) On the role of metastable intermediate states in the homogeneous nucleation of solids from solution (James F. Lutsko) Effects of protein size on the high-concentration/low-concentration phase transition (Patrick Grosfils) Geometric constraints in the self-assembly of mineral dendrites and platelets (John J. Kozak) What can mesoscopic level in situ observations teach us about kinetics and thermodynamics of protein crystallization? (Mike Sleutel, Dominique Maes, and Alexander Van Driessche) The ability of silica to induce biomimetic crystallization of calcium carbonate (Matthias Kellermeier, Emilio Melero-GarcÍa, Werner Kunz, and Juan Manuel GarcÍa-Ruiz)

Advances in Chemical Physics

Advances in Chemical Physics
A Book

by Ilya Prigogine,Stuart A. Rice

  • Publisher : Wiley-Interscience
  • Release : 1995-10-20
  • Pages : 600
  • ISBN : 9780471120025
  • Language : En, Es, Fr & De
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The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

Rare Event Simulation using Monte Carlo Methods

Rare Event Simulation using Monte Carlo Methods
A Book

by Gerardo Rubino,Bruno Tuffin

  • Publisher : John Wiley & Sons
  • Release : 2009-03-18
  • Pages : 278
  • ISBN : 9780470745410
  • Language : En, Es, Fr & De
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In a probabilistic model, a rare event is an event with a very small probability of occurrence. The forecasting of rare events is a formidable task but is important in many areas. For instance a catastrophic failure in a transport system or in a nuclear power plant, the failure of an information processing system in a bank, or in the communication network of a group of banks, leading to financial losses. Being able to evaluate the probability of rare events is therefore a critical issue. Monte Carlo Methods, the simulation of corresponding models, are used to analyze rare events. This book sets out to present the mathematical tools available for the efficient simulation of rare events. Importance sampling and splitting are presented along with an exposition of how to apply these tools to a variety of fields ranging from performance and dependability evaluation of complex systems, typically in computer science or in telecommunications, to chemical reaction analysis in biology or particle transport in physics. Graduate students, researchers and practitioners who wish to learn and apply rare event simulation techniques will find this book beneficial.

Multiscale Materials Modeling for Nanomechanics

Multiscale Materials Modeling for Nanomechanics
A Book

by Christopher R. Weinberger,Garritt J. Tucker

  • Publisher : Springer
  • Release : 2016-08-30
  • Pages : 547
  • ISBN : 3319334808
  • Language : En, Es, Fr & De
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This book presents a unique combination of chapters that together provide a practical introduction to multiscale modeling applied to nanoscale materials mechanics. The goal of this book is to present a balanced treatment of both the theory of the methodology, as well as some practical aspects of conducting the simulations and models. The first half of the book covers some fundamental modeling and simulation techniques ranging from ab-inito methods to the continuum scale. Included in this set of methods are several different concurrent multiscale methods for bridging time and length scales applicable to mechanics at the nanoscale regime. The second half of the book presents a range of case studies from a varied selection of research groups focusing either on a the application of multiscale modeling to a specific nanomaterial, or novel analysis techniques aimed at exploring nanomechanics. Readers are also directed to helpful sites and other resources throughout the book where the simulation codes and methodologies discussed herein can be accessed. Emphasis on the practicality of the detailed techniques is especially felt in the latter half of the book, which is dedicated to specific examples to study nanomechanics and multiscale materials behavior. An instructive avenue for learning how to effectively apply these simulation tools to solve nanomechanics problems is to study previous endeavors. Therefore, each chapter is written by a unique team of experts who have used multiscale materials modeling to solve a practical nanomechanics problem. These chapters provide an extensive picture of the multiscale materials landscape from problem statement through the final results and outlook, providing readers with a roadmap for incorporating these techniques into their own research.

Molecular Kinetics in Condensed Phases

Molecular Kinetics in Condensed Phases
Theory, Simulation, and Analysis

by Ron Elber,Dmitrii E. Makarov,Henri Orland

  • Publisher : John Wiley & Sons
  • Release : 2020-01-28
  • Pages : 288
  • ISBN : 1119176778
  • Language : En, Es, Fr & De
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A guide to the theoretical and computational toolkits for the modern study of molecular kinetics in condensed phases Molecular Kinetics in Condensed Phases: Theory, Simulation and Analysis puts the focus on the theory, algorithms, simulations methods and analysis of molecular kinetics in condensed phases. The authors – noted experts on the topic – offer a detailed and thorough description of modern theories and simulation methods to model molecular events. They highlight the rigorous stochastic modelling of molecular processes and the use of mathematical models to reproduce experimental observations, such as rate coefficients, mean first passage times and transition path times. The book’s exploration of simulations examines atomically detailed modelling of molecules in action and the connections of these simulations to theory and experiment. The authors also explore the applications that range from simple intuitive examples of one- and two-dimensional systems to complex solvated macromolecules. This important book: Offers an introduction to the topic that combines theory, simulation and analysis Presents a guide written by authors that are well-known and highly regarded leaders in their fields Contains detailed examples and explanation of how to conduct computer simulations of kinetics. A detailed study of a two-dimensional system and of a solvated peptide are discussed. Discusses modern developments in the field and explains their connection to the more traditional concepts in chemical dynamics Written for students and academic researchers in the fields of chemical kinetics, chemistry, computational statistical mechanics, biophysics and computational biology, Molecular Kinetics in Condensed Phases is the authoritative guide to the theoretical and computational toolkits for the study of molecular kinetics in condensed phases.

Principles of Multiscale Modeling

Principles of Multiscale Modeling
A Book

by Weinan E

  • Publisher : Cambridge University Press
  • Release : 2011-07-07
  • Pages : 466
  • ISBN : 1107096545
  • Language : En, Es, Fr & De
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A systematic discussion of the fundamental principles, written by a leading contributor to the field.

Molecular Simulations of Rare Events

Molecular Simulations of Rare Events
A Book

by Manan Chopra

  • Publisher : Unknown Publisher
  • Release : 2008
  • Pages : 97
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Foundations of Molecular Modeling and Simulation

Foundations of Molecular Modeling and Simulation
Proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000

by Peter T. Cummings,Phillip Ray Westmoreland,Brice Carnahan

  • Publisher : Amer Inst of Chemical Engineers
  • Release : 2001
  • Pages : 328
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Physics Briefs

Physics Briefs
Physikalische Berichte

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1992
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Advances in Materials Theory and Modeling - Bridging Over Multiple-Length and Time Scales: Volume 677

Advances in Materials Theory and Modeling - Bridging Over Multiple-Length and Time Scales: Volume 677
A Book

by Vasily Bulatov,L. Colombo,F. Cleri

  • Publisher : Materials Research Society
  • Release : 2001-09-20
  • Pages : 424
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Computer simulations of materials are rapidly moving from the level of fundamental studies into the domain of industrial research and development tools. Papers in this book provide an extensive review of advances in materials theory and modeling by addressing new frontiers for theoretical and computational research on real materials, identifying crucial areas where experimental studies have or can be complemented by theory and simulation, and establishing a blueprint for further development of multiscale methods in computational materials science. A number of algorithms for boosting the simulation of time scale of atomistic systems have been introduced but they do not quite answer the need for a solid and widely applicable method. Topics include: mechanical properties, fracture and plasticity; radiation-matter interactions; polymers and macromolecules; multiresolution and multiscale methods - microstructural evolution; new methods for materials simulation; multi-time-scale methods and applications and large-scale ab initio calculations.

AIChE Symposium Series

AIChE Symposium Series
A Book

by American Institute of Chemical Engineers

  • Publisher : Unknown Publisher
  • Release : 2001
  • Pages : 328
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Government Reports Announcements & Index

Government Reports Announcements & Index
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1995-02
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Dissertation Abstracts International

Dissertation Abstracts International
The sciences and engineering. B

by Anonim

  • Publisher : Unknown Publisher
  • Release : 2006
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Excursions in Statistical Dynamics

Excursions in Statistical Dynamics
A Book

by Gavin Earl Crooks

  • Publisher : Unknown Publisher
  • Release : 1999
  • Pages : 238
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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INIS Atomindeks

INIS Atomindeks
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1996
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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NAS (Numerical Aerodynamic Simulation Program) Technical Summaries, March 1989 - February 1990

NAS (Numerical Aerodynamic Simulation Program) Technical Summaries, March 1989 - February 1990
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1990
  • Pages : 221
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Molecular Dynamics Studies of Chemical Reactions at Solid-liquid Interfaces

Molecular Dynamics Studies of Chemical Reactions at Solid-liquid Interfaces
A Book

by Daniel Anthony Rose

  • Publisher : Unknown Publisher
  • Release : 1994
  • Pages : 296
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Energy Research Abstracts

Energy Research Abstracts
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1995
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Physical Review

Physical Review
Statistical physics, plasmas, fluids, and related interdisciplinary topics. E

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1996-12
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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