2. Dynamical Rare Event Simulation Techniques for Equilibrium and Nonequilibrium Systems

  1. Gregoire Nicolis2 and
  2. Dominique Maes3
  1. Titus S. Van Erp

Published Online: 9 APR 2012

DOI: 10.1002/9781118309513.ch2

Kinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials: Advances in Chemical Physics Volume 151

Kinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials: Advances in Chemical Physics Volume 151

How to Cite

Van Erp, T. S. (2012) Dynamical Rare Event Simulation Techniques for Equilibrium and Nonequilibrium Systems, in Kinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials: Advances in Chemical Physics Volume 151 (eds G. Nicolis and D. Maes), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118309513.ch2

Editor Information

  1. 2

    Royal Meteorological Institute of Belgium, 3 Avenue Circulaire, 1180 Brussels, Belgium, Germany

  2. 3

    Structural Biology Brussels, Vrije Universiteit Brussel, Brussel, Belgium, Germany

Author Information

  1. Center for Surface Chemistry and Catalysis, K.U. Leuven, Kasteelpark Arenberg 23, B-3001 Leuven, Belgium

Publication History

  1. Published Online: 9 APR 2012
  2. Published Print: 4 MAY 2012

Book Series:

  1. Advances in Chemical Physics

Book Series Editors:

  1. Stuart A. Rice and
  2. Aaron R. Dinner

Series Editor Information

  1. Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois, USA

ISBN Information

Print ISBN: 9781118167830

Online ISBN: 9781118309513

SEARCH

Keywords:

  • dynamical rare event simulation for equilibrium, nonequilibrium;
  • TIS, and TIS rate equation and EPF, correlation used in TPS;
  • RF method in low dimensional systems, and an appropriate RC

Summary

This chapter contains sections titled:

  • Introduction

  • Reactive Flux Method

  • Transition Path sampling

  • Transition Interface Sampling

  • Partial Path Sampling

  • Forward Flux Sampling

  • Replica Exchange TIS

  • Numerical Example

  • Conclusions

  • Acknowledgments

  • References