Bridging the Time Scales

1. Front Matter

   Pages I-XXVI

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2. Protein Folding

   1. Sidechain Dynamics and Protein Folding

      • Edo Kussell, Jun Shimada, Eugene I. Shakhnovich

      Pages 3-24

3. Applications of Statistical Mechanics to Biological Systems

   1. A Coarse Grain Model for Lipid Monolayer and Bilayer Studies

      • Steve O. Nielsen, Michael L. Klein

      Pages 27-63

4. Polymer Structure and Dynamics

   1. Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems

      • Doros N. Theodorou

      Pages 67-127

   2. Bridging the Time Scale Gap: How Does Foldable Polymer Navigate Its Conformation Space?

      • Alexander Grosberg

      Pages 129-142

   3. Multiscale Computer Simulations for Polymeric Materials in Bulk and Near Surfaces

      • Cameron Abrams, Luigi Delle Site, Kurt Kremer

      Pages 143-164

5. Complex and Mesoscopic Fluids

   1. Effective Interactions for Large-Scale Simulations of Complex Fluids

      • Jean-Pierre Hansen, Hartmut Löwen

      Pages 167-196

6. Slow Dynamics and Reactivity

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

      • Kurt Binder, Jörg Baschnagel, Walter Kob, Wolfgang Paul

      Pages 199-228

7. Lattice Models

   1. Monte Carlo Methods for Bridging the Timescale Gap

      • Nigel Wilding, David P. Landau

      Pages 231-266

   2. Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamics

      • Christopher P. Lowe, Sauro Succi

      Pages 267-285

8. Multiscale Modelling in Materials Science

   1. Atomistic Simulations of Solid Friction

      • Martin H. Müser

      Pages 289-317

9. Methodological Developments in MD and MC

   1. Bridging the Time Scale Gap with Transition Path Sampling

      • Christoph Dellago, David Chandler

      Pages 321-333

   2. The Stochastic Difference Equation as a Tool to Compute Long Time Dynamics

      • Ron Elber, Avijit Ghosh, Alfredo Cárdenas

      Pages 335-365

   3. Numerical Simulations of Molecular Systems with Long Range Interactions

      • Dominique Levesque

      Pages 367-378

10. Perpectives in ab initio MD

    1. New Developments in Plane-Wave Based ab initio Calculations

       • Glenn J. Martyna, Mark E. Tuckerman

       Pages 381-411

    2. Time and Length Scales in ab initio Molecular Dynamics

       • Ursula Röthlisberger, Michiel Sprik, Jürg Hutter

       Pages 413-442

11. Quantum Simulations

    1. A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments

       • Raymond Kapral, Giovanni Ciccotti

       Pages 445-472

    2. The Coupled Electronic-Ionic Monte Carlo Simulation Method

       • David Ceperley, Mark Dewing, Carlo Pierleoni

       Pages 473-500

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.

• Monte Carlo Simulations
• complex fluids
• computational materials science
• mechanics
• molecular dynamics
• soft matter

"[...] 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)

• Lehrstuhl für Theoretische Physik Fachbereich Physik, Universität Konstanz, Konstanz, Germany

  Peter Nielaba

• CECAM, Ecole Normale Supérieure de Lyon, Lyon Cedex 07, France

  Michel Mareschal

• Dipartimento di Fisica, Universitá La Sapienza, Roma, Italy

  Giovanni Ciccotti

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