Bridging the Time Scales

Molecular Simulations for the Next Decade

M. Mareschal, P. Nielaba, G. Ciccotti

576 pages, parution le 18/02/2003

Ajouter à une liste

Indisponible

Résumé

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.

Contents

Part I Protein Folding

Sidechain Dynamics and Protein Folding

Part II Applications of Statistical Mechanics to Biological Systems

A Coarse Grain Model for Lipid Monolayer and Bilayer Studies

Part III 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

Part IV Complex and Mesoscopic Fluids

Effective Interactions for Large-Scale Simulations of Complex Fluids

Part V Slow Dynamics and Reactivity

Simulation of Models for the Glass Transition: Is There Progress?

Part VI Lattice Models

Monte Carlo Methods for Bridging the Timescale Gap
Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamics

Part VII Multiscale Modelling in Materials Science

Atomistic Simulations of Solid Friction

Part VIII 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

Part IX Perspectives in ab initio MD

New Developments in Plane-Wave Based ab initio Calculations
Time and Length Scales in ab initio Molecular Dynamics

Part X Quantum Simulations

A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments
The Coupled Electronic-Ionic Monte Carlo Simulation Method

Caractéristiques techniques

	PAPIER
Éditeur(s)	Springer
Auteur(s)	M. Mareschal, P. Nielaba, G. Ciccotti
Parution	18/02/2003
Nb. de pages	576
Couverture	Relié
Poids	865g
Intérieur	Noir et Blanc
EAN13	9783540443179