Abstract
We investigate the consistency of the simulation methodology for fluid phase equilibria and mixture adsorption from various ensembles [NVT (canonical), NPT (isothermal-isobaric systems), µVT (grand canonical) and Gibbs NV2T and Gibbs NPT] with the kinetic Monte Carlo (kMC) scheme. kMC is an alternative to Metropolis Monte Carlo (MC), in which chemical potential can be determined accurately. This is a major advantage in dense phases where the Widom method, usually employed in Metropolis MC, fails to provide sufficient accuracy. We have studied binary mixtures of methane with ethane to illustrate the consistency between the simulation methods for bulk fluids, and mixtures of ethanol–water and ammonia-water as examples of adsorption systems. The adsorption systems exhibit cooperative effects between water and ethanol and between water and ammonia: water by itself does not wet a carbon surface, but it adsorbs in large quantities when either ethanol or ammonia are present. Microscopic configurations taken from the simulations show a distinct difference between the adsorption mechanism in the water/ethanol mixtures and the water/ammonia mixtures.
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