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Computer Simulations of Systems in Confined Geometries

Kuchta B., Firlej R.

Polish Journal of Chemistry

2002

Vol. 76 / nr 2-3

219-234

Basic simulation methods in porous material are reviewed. The presentation is focused on different simulation techniques and interaction models, describing the forces between molecules of the fluid and the adsorbent walls. The basic simulation techniques, grandcanonical Monte Carlo, Gibbs ensemble Monte Carlo and buffering field Molecular Dynamics, are presented. The methods to calculate adsorbate-adsorbate and adsorbateadsorbent interaction parameters have been discussed. Examples of the simulations of adsorption in carbon nanotubes and silicates are presented.