The reaction kinetics underlying the dynamic features of physical systems can be investigated by using various approaches such as the Dynamic Monte Carlo (DMC) method. The usefulness of the DMC mehod to study reacion kinetics has been limited to systems where the underlying reactions occur with similar frequencies, i.e., similar rate constrants. We have developed a probability-weighted DMC method by incorporating the weighted sampling algorithm of equilibrium molecular simulations.
Revised: November 10, 2005 |
Published: July 1, 2001
Citation
Resat H., H.S. Wiley, and D.A. Dixon. 2001.Probability-Weighted Dynamic Monte Carlo Method for Reaction Kinetics Simulations.Journal of Physical Chemistry B 105, no. 44:11026-11034.PNNL-SA-38067.