Grand canonical Monte Carlo implementation

This review discusses a newly proposed class of tempering Monte Carlo methods and their application to the study of complex fluids. The methods are based on a combination of the expanded grand canonical ensemble formalism (or simple tempering) and the multidimensional parallel tempering technique. We first introduce the method in the framework of a general ensemble. We then discuss a few implementations for specific systems, including primitive models of electrolytes, vapor-liquid and liquid-liquid phase behavior for homopolymers, copolymers, and blends of flexible and semiflexible... 

Simulations of water in contact with metal surfaces have been performed in a number of ensembles, including the microcanonical (NVE), canonical (NVT), and grand canonical (p-VT) ensembles. The implementation of these ensembles differs for molecular dynamics and for Monte Carlo techniques. The NVT ensemble is convenient because the temperature of the system is maintained along with the number of particles and the volume. However, with the NVE and NVT ensembles care must be exercised to ensure that the density of the water in the system is consistent with the desired equilibrium state. For... 

The steady-state dynamics is assumed to be governed by a Kawasaki-type particle-vacancy NN pair-exchange mechanism inside the system combined with a Glauber-type particle creation/annihilation mechanism at the two edges A and B. Hence, neither the particle number nor the total energy are conserved quantities. This implementation corresponds to a canonical ensemble inside the lattice and a grand canonical ensemble at the edges. The total density is hence a dependent variable which has to be calculated. The dynamical processes are subject to the conventional Monte Carlo Metropolis criterion. ... 

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