Gibbs ensemble localization

Panagiotopoulos and coworkers [51] use the same parameters as Larson for the study of phase behavior, but with two different simulation methodologies. The first technique is the Gibbs ensemble method, in which each bulk phase is simulated in a separate cell and molecules are interchanged and volumes adjusted between the two for equilibration of the system [52]. The second is a standard canonical ensemble simulation, like Larson s, but employs the configurational bias Monte Carlo method. The configurational bias Monte Carlo method is much more efficient than the ones based on reptation and other local moves but is not useful if any dynamic information is sought from the simulations. 

A number of alternative adsorption simulation methods have been proposed and tested, including algorithms for other ensembles sueh as the isobarie. isothermal [19], and alternatives to the GCMC. One sueh method is the Gibbs ensemble [20-22]. For example, adsorption isotherms have been evaluated using the potential distribution theory [23-25], which is based on Eq. (3) for the local chemical potential. Simulations of the Gibbs ensemble (which in adsorption simulations consists of two systems, one a dilute gas and one the actual dense adsorbed fluid, that are in equilibrium due to exchange of molecules between the two) have proved useful in studies of adsorbed fluids [26]. Variants on this method include those in Refs. 27 and 28. 

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