Application of the kinetic Monte Carlo method in the microscopic description of argon adsorption on graphite

Abstract

We present an application of kinetic Monte Carlo (kMC) in the canonical ensemble to a calculation of vapour liquid equilibrium and to describe the adsorption of argon on a flat graphite surface and in a slit-like graphitic pore. Simulations at 77 and 87.3 K accurately describe the experimental data. The kMC method is simple to implement and, unlike conventional Monte Carlo, no rejection trials are necessary. The only move is a uniform sampling of the volume space, which makes the determination of the chemical potential straightforward using real particles in the simulation, in the same spirit as the Widom inverse potential distribution. This avoids the need to freeze the real particles before the trial insertion of test particles as is necessary in other methods, such as the Widom method and its variants.

Keywords:

• kinetic Monte Carlo
• adsorption
• vapor liquid equilibrium
• argon
• graphite

Acknowledgements

Support from the Australian Research Council is acknowledged. E.A. Ustinov acknowledges support from the Russian Foundation for Basic Research (project No. 11-03-00129-a).