Smart Monte Carlo Algorithm for the Adsorption of Molecules at a Surface

Abstract

A modified grand canonical ensemble Monte Carlo (GCMC) technique has been developed to simulate adsorption isotherms for molecules on or near a surface. The speed and accuracy of the simulation is increased by using a non-uniform distribution function, related to the force field exerted by the surface and the current configuration, to generate coordinates for the creation of new particles in the simulation. With this method, isotherms are generated more efficiently than with current techniques in which the creation step relies on a uniform distribution to generate the coordinates of a new molecule. This is shown by comparing the calculation of an isotherm for a simple molecule adsorbed on a graphite substrate from a traditional GCMC simulation with that calculated using this new technique.