A Monte Carlo method for the simulation of kinetie models
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Updated: May 3, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
1APBC, CEN Cadarache, 13108, St. Paul-lez-Durance, France.
Abstract:
The purpose of this note is to illustrate the feasibility of simulating kinetic systems, such as commonly encountered in photosynthesis research, using the Monte Carlo (MC) method. In this approach, chemical events are considered at the molecular level where they occur randomly and the macroscopic kinetic evolution results from averaging a large number of such events. Their repeated simulation is easily accomplished using digital computing. It is shown that the MC approach is well suited to the capabilities and resources of modern microcomputers. A software package is briefly described and discussed, allowing a simple programming of any kinetic model system and its resolution. The execution is reasonably fast and accurate; it is not subject to such instabilities as found with the conventional analytical approach.
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