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Reaction Rate Theory And Rare Events Simulations

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Reaction Rate Theory and Rare Events

Reaction Rate Theory and Rare Events Book
Author : Baron Peters
Publisher : Elsevier
Release : 2017-03-22
ISBN : 0444594701
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Gregoire Nicolis,Dominique Maes
Publisher : John Wiley & Sons
Release : 2012-05-22
ISBN : 111816783X
Language : En, Es, Fr & De

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Book Description :

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 Quantum Systems in Chemistry Physics and Biology

Advances in Quantum Systems in Chemistry  Physics  and Biology Book
Author : Liliana Mammino,Davide Ceresoli,Jean Maruani,Erkki Brändas
Publisher : Springer Nature
Release : 2020-02-05
ISBN : 3030349411
Language : En, Es, Fr & De

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Book Description :

This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and graduate students working at universities and scientific institutes who are interested in the structure, properties, dynamics, and spectroscopy of atoms, molecules, biological systems, and condensed matter.

Rare Event Simulation using Monte Carlo Methods

Rare Event Simulation using Monte Carlo Methods Book
Author : Gerardo Rubino,Bruno Tuffin
Publisher : John Wiley & Sons
Release : 2009-03-18
ISBN : 9780470745410
Language : En, Es, Fr & De

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Book Description :

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.

Nucleation of Water

Nucleation of Water Book
Author : Ari Laaksonen,Jussi Malila
Publisher : Elsevier
Release : 2021-12-10
ISBN : 0128143215
Language : En, Es, Fr & De

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Book Description :

Nucleation of Water: From Fundamental Science to Atmospheric and Additional Applications provides a comprehensive accounting of the current state-of-the-art regarding the nucleation of water. It covers vapor-liquid, liquid-vapor, liquid-ice and vapor-ice transitions and describes basic kinetic and thermodynamic concepts in a manner understandable to researchers working on specific applications. The main focus of the book lies in atmospheric phenomena, but it also describes engineering and biological applications. Bubble nucleation, although not of major atmospheric relevance, is included for completeness. This book presents a single, go-to resource that will help readers understand the breadth and depth of nucleation, both in theory and in real-world examples. Offers a single, comprehensive work on water nucleation, including cutting- edge research on ice, cloud and bubble nucleation Written primarily for atmospheric scientists, but it also presents the theories in such a way that researchers in other disciplines will find it useful Written by one of the world's foremost experts on ice nucleation

Advances in Chemical Physics

Advances in Chemical Physics Book
Author : Ilya Prigogine,Stuart A. Rice
Publisher : John Wiley & Sons
Release : 2009-09-09
ISBN : 0470142030
Language : En, Es, Fr & De

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Book Description :

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.

Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry Book
Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier
Release : 2011-10-13
ISBN : 0080456243
Language : En, Es, Fr & De

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Book Description :

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

Innovations in Biomolecular Modeling and Simulations

Innovations in Biomolecular Modeling and Simulations Book
Author : Tamar Schlick
Publisher : Royal Society of Chemistry
Release : 2012
ISBN : 1849734615
Language : En, Es, Fr & De

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Book Description :

The chemical and biological sciences face unprecedented opportunities in the 21st century. A confluence of factors from parallel universes - advances in experimental techniques in biomolecular structure determination, progress in theoretical modeling and simulation for large biological systems, and breakthroughs in computer technology - has opened new avenues of opportunity as never before. Now, experimental data can be interpreted and further analysed by modeling, and predictions from any approach can be tested and advanced through companion methodologies and technologies. This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts. With contributions from experts in the field, the books describe progress and innovation in areas including: simulation algorithms for dynamics and enhanced configurational sampling, force field development, implicit solvation models, coarse-grained models, quantum-mechanical simulations, protein folding, DNA polymerase mechanisms, nucleic acid complexes and simulations, RNA structure analysis and design and other important topics in structural biology modeling. The books are aimed at graduate students and experts in structural biology and chemistry and the emphasis is on reporting innovative new approaches rather than providing comprehensive reviews on each subject.

Computational Modelling of Nanoparticles

Computational Modelling of Nanoparticles Book
Author : Stefan T. Bromley,Scott M. Woodley
Publisher : Elsevier
Release : 2018-09-12
ISBN : 0081022751
Language : En, Es, Fr & De

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Book Description :

Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties. This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research. Explores how computational modelling can be successfully applied at the nanoscale level Includes techniques for the computation modelling of different types of nanoclusters, including nanoalloy clusters, fullerines and Ligated and/or solvated nanoclusters Offers complete coverage of the use of computational modelling at the nanoscale, from characterization and processing, to applications

Multiscale Materials Modeling for Nanomechanics

Multiscale Materials Modeling for Nanomechanics Book
Author : Christopher R. Weinberger,Garritt J. Tucker
Publisher : Springer
Release : 2016-08-30
ISBN : 3319334808
Language : En, Es, Fr & De

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Book Description :

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.

Thermal Stability of Metastable Magnetic Skyrmions

Thermal Stability of Metastable Magnetic Skyrmions Book
Author : Louise Desplat
Publisher : Springer Nature
Release : 2021-02-04
ISBN : 3030660265
Language : En, Es, Fr & De

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Book Description :

The energy cost associated with modern information technologies has been increasing exponentially over time, stimulating the search for alternative information storage and processing devices. Magnetic skyrmions are solitonic nanometer-scale quasiparticles whose unique topological properties can be thought of as that of a Mobius strip. Skyrmions are envisioned as information carriers in novel information processing and storage devices with low power consumption and high information density. As such, they could contribute to solving the energy challenge. In order to be used in applications, isolated skyrmions must be thermally stable at the scale of years. In this work, their stability is studied through two main approaches: the Kramers' method in the form of Langer's theory, and the forward flux sampling method. Good agreement is found between the two methods. We find that small skyrmions possess low internal energy barriers, but are stabilized by a large activation entropy. This is a direct consequence of the existence of stable modes of deformation of the skyrmion. Additionally, frustrated exchange that arises at some transition metal interfaces leads to new collapse paths in the form of the partial nucleation of the corresponding antiparticle, as merons and antimerons.

Principles of Multiscale Modeling

Principles of Multiscale Modeling Book
Author : Weinan E
Publisher : Cambridge University Press
Release : 2011-07-07
ISBN : 1107096545
Language : En, Es, Fr & De

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Book Description :

A systematic discussion of the fundamental principles, written by a leading contributor to the field.

Molecular Dynamics Simulation

Molecular Dynamics Simulation Book
Author : Giovanni Ciccotti,Mauro Ferrario,Christof Schuette
Publisher : MDPI
Release : 2018-10-08
ISBN : 3906980650
Language : En, Es, Fr & De

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Book Description :

Printed Edition of the Special Issue Published in Entropy

Reviews in Computational Chemistry

Reviews in Computational Chemistry Book
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Release : 2010-09-23
ISBN : 9780470890899
Language : En, Es, Fr & De

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Book Description :

This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computer Simulation of Liquids

Computer Simulation of Liquids Book
Author : Michael P. Allen,Dominic J. Tildesley
Publisher : Oxford University Press
Release : 2017-08-15
ISBN : 0192524704
Language : En, Es, Fr & De

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Book Description :

This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text.

Computational Chemistry

Computational Chemistry Book
Author : Claude Le Bris
Publisher : Gulf Professional Publishing
Release : 2003-05-30
ISBN : 9780444512482
Language : En, Es, Fr & De

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Book Description :

Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.

Introduction to Rare Event Simulation

Introduction to Rare Event Simulation Book
Author : James Bucklew
Publisher : Springer Science & Business Media
Release : 2013-03-09
ISBN : 1475740786
Language : En, Es, Fr & De

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Book Description :

This book presents a unified theory of rare event simulation and the variance reduction technique known as importance sampling from the point of view of the probabilistic theory of large deviations. It allows us to view a vast assortment of simulation problems from a unified single perspective.

Advanced Computer Simulation Approaches for Soft Matter Sciences III

Advanced Computer Simulation Approaches for Soft Matter Sciences III Book
Author : Christian Holm,Kurt Kremer
Publisher : Springer Science & Business Media
Release : 2009-01-12
ISBN : 3540877053
Language : En, Es, Fr & De

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Book Description :

“Soft matter” is nowadays used to describe an increasingly important class of - terials that encompasses polymers, liquid crystals, molecular assemblies building hierarchical structures, organic-inorganic hybrids, and the whole area of colloidal science. Common to all is that ?uctuations, and thus the thermal energy k T and B entropy, play an important role. “Soft” then means that these materials are in a state of matter that is neither a simple liquid nor a hard solid of the type studied in hard condensed matter, hence sometimes many types of soft matter are also named “c- plex ?uids. ” Soft matter, either of synthetic or biological origin, has been a subject of physical and chemical research since the early ?nding of Staudinger that long chain mo- cules exist. From then on, synthetic chemistry as well as physical characterization underwent an enormous development. One of the outcomes is the abundant pr- ence of polymeric materials in our everyday life. Nowadays, methods developed for synthetic polymers are being more and more applied to biological soft matter. The link between modern biophysics and soft matter physics is quite close in many respects. This also means that the focus of research has moved from simple - mopolymers to more complex structures, such as branched objects, heteropolymers (random copolymers, proteins), polyelectrolytes, amphiphiles and so on.

Essential Computational Modeling in Chemistry

Essential Computational Modeling in Chemistry Book
Author : Philippe G. Ciarlet
Publisher : Elsevier
Release : 2010-12-07
ISBN : 9780444537614
Language : En, Es, Fr & De

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Book Description :

Essential Computational Modeling in Chemistry presents key contributions selected from the volume in the Handbook of Numerical Analysis: Computational Modeling in Chemistry Vol. 10(2005). Computational Modeling is an active field of scientific computing at the crossroads between Physics, Chemistry, Applied Mathematics and Computer Science. Sophisticated mathematical models are increasingly complex and extensive computer simulations are on the rise. Numerical Analysis and scientific software have emerged as essential steps for validating mathematical models and simulations based on these models. This guide provides a quick reference of computational methods for use in understanding chemical reactions and how to control them. By demonstrating various computational methods in research, scientists can predict such things as molecular properties. The reference offers a number of techniques and the numerical analysis needed to perform rigorously founded computations. Various viewpoints of methods and applications are available for researchers to chose and experiment with; Numerical analysis and open problems is useful for experimentation; Most commonly used models and techniques for the molecular case is quickly accessible

Reviews in Computational Chemistry

Reviews in Computational Chemistry Book
Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Release : 2009-09-22
ISBN : 0470126086
Language : En, Es, Fr & De

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Book Description :

This volume in the series brings together reknowned experts in the field to present the reader with an account of the latest developments in quantum mechanics, molecular dynamics, and the teaching of computational chemistry. There are so many developments in the field of computational chemistry that it is difficult to keep track of them. The series was established to review the high volume of developments in the field. Rather than create a traditional article, each author approaches a topic to enable the reader to understand and solve problems and locate key references quickly. Each article has tutorial value. An updated compendium of software for molecular modeling appears as an appendix as in previous volumes. To the editors' knowledge, this is the most complete listing of sources of software for computational chemistry anywhere.