Ebook: Bridging Time Scales: Molecular Simulations for the Next Decade

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.

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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.

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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.
Content:
Front Matter....Pages I-XXVI
Sidechain Dynamics and Protein Folding....Pages 3-24
A Coarse Grain Model for Lipid Monolayer and Bilayer Studies....Pages 27-63
Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems....Pages 67-127
Bridging the Time Scale Gap: How Does Foldable Polymer Navigate Its Conformation Space?....Pages 129-142
Multiscale Computer Simulations for Polymeric Materials in Bulk and Near Surfaces....Pages 143-164
Effective Interactions for Large-Scale Simulations of Complex Fluids....Pages 167-196
Simulation of Models for the Glass Transition: Is There Progress?....Pages 199-228
Monte Carlo Methods for Bridging the Timescale Gap....Pages 231-266
Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamics....Pages 267-285
Atomistic Simulations of Solid Friction....Pages 289-317
Bridging the Time Scale Gap with Transition Path Sampling....Pages 321-333
The Stochastic Difference Equation as a Tool to Compute Long Time Dynamics....Pages 335-365
Numerical Simulations of Molecular Systems with Long Range Interactions....Pages 367-378
New Developments in Plane-Wave Based ab initio Calculations....Pages 381-411
Time and Length Scales in ab initio Molecular Dynamics....Pages 413-442
A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments....Pages 445-472
The Coupled Electronic-Ionic Monte Carlo Simulation Method....Pages 473-500

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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.
Content:
Front Matter....Pages I-XXVI
Sidechain Dynamics and Protein Folding....Pages 3-24
A Coarse Grain Model for Lipid Monolayer and Bilayer Studies....Pages 27-63
Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems....Pages 67-127
Bridging the Time Scale Gap: How Does Foldable Polymer Navigate Its Conformation Space?....Pages 129-142
Multiscale Computer Simulations for Polymeric Materials in Bulk and Near Surfaces....Pages 143-164
Effective Interactions for Large-Scale Simulations of Complex Fluids....Pages 167-196
Simulation of Models for the Glass Transition: Is There Progress?....Pages 199-228
Monte Carlo Methods for Bridging the Timescale Gap....Pages 231-266
Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamics....Pages 267-285
Atomistic Simulations of Solid Friction....Pages 289-317
Bridging the Time Scale Gap with Transition Path Sampling....Pages 321-333
The Stochastic Difference Equation as a Tool to Compute Long Time Dynamics....Pages 335-365
Numerical Simulations of Molecular Systems with Long Range Interactions....Pages 367-378
New Developments in Plane-Wave Based ab initio Calculations....Pages 381-411
Time and Length Scales in ab initio Molecular Dynamics....Pages 413-442
A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments....Pages 445-472
The Coupled Electronic-Ionic Monte Carlo Simulation Method....Pages 473-500
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