Bridging the Time Scales

Molecular Simulations for the Next Decade

Peter Nielaba, Michel Mareschal, Giovanni Ciccotti (Herausgeber)

Buch | Hardcover

XXVI, 502 Seiten

2002 | 2002
Springer Berlin (Verlag)
978-3-540-44317-9 (ISBN)

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The behaviour of many complex materials extends over time- and lengthscales well beyond those that can normally be described using standard molecular dynamics or Monte Carlo simulation techniques. As progress is coming more through refined simulation methods than from increased computer power, this volume is intended as both an introduction and a review of all relevant modern methods that will shape molecular simulation in the forthcoming decade. Written as a set of tutorial reviews, the book will be of use to specialists and nonspecialists alike.

Protein Folding.- Sidechain Dynamics and Protein Folding.- Applications of Statistical Mechanics to Biological Systems.- A Coarse Grain Model for Lipid Monolayer and Bilayer Studies.- Polymer Structure and Dynamics.- Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems.- Bridging the Time Scale Gap: How Does Foldable Polymer Navigate Its Conformation Space?.- Multiscale Computer Simulations for Polymeric Materials in Bulk and Near Surfaces.- Complex and Mesoscopic Fluids.- Effective Interactions for Large-Scale Simulations of Complex Fluids.- Slow Dynamics and Reactivity.- Simulation of Models for the Glass Transition: Is There Progress?.- Lattice Models.- Monte Carlo Methods for Bridging the Timescale Gap.- Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamics.- Multiscale Modelling in Materials Science.- Atomistic Simulations of Solid Friction.- Methodological Developments in MD and MC.- Bridging the Time Scale Gap with Transition Path Sampling.- The Stochastic Difference Equation as a Tool to Compute Long Time Dynamics.- Numerical Simulations of Molecular Systems with Long Range Interactions.- Perpectives in ab initio MD.- New Developments in Plane-Wave Based ab initio Calculations.- Time and Length Scales in ab initio Molecular Dynamics.- Quantum Simulations.- A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments.- The Coupled Electronic-Ionic Monte Carlo Simulation Method.

"[...] an excellent selection of articles. They are written by some of the best known scientists in this area of computational physics and chemistry. [...] The authors have tried to illuminate the general ideas behind the different simulation techniques and to present them in a clear manner. [...] I strongly recommend this book to all scientists who are interested in modern applications of computer simulations." (Andreas Heuer, ChemPhysChem 4/7, 2003)

Erscheint lt. Verlag	19.12.2002
Reihe/Serie	Lecture Notes in Physics
Zusatzinfo	XXVI, 502 p.
Verlagsort	Berlin
Sprache	englisch
Maße	155 x 235 mm
Gewicht	870 g
Themenwelt	Naturwissenschaften ► Physik / Astronomie ► Allgemeines / Lexika
Themenwelt	Naturwissenschaften ► Physik / Astronomie ► Theoretische Physik
Schlagworte	complex fluids • computational materials science • Mechanics • molecular dynamics • Molekularphysik • Monte Carlo simulations • soft matter
ISBN-10	3-540-44317-7 / 3540443177
ISBN-13	978-3-540-44317-9 / 9783540443179
Zustand	Neuware