K. Kiyohara et al., THERMODYNAMIC SCALING GIBBS ENSEMBLE MONTE-CARLO - A NEW METHOD FOR DETERMINATION OF PHASE COEXISTENCE PROPERTIES OF FLUIDS, Molecular physics, 89(4), 1996, pp. 965-974
Valleau's thermodynamic scaling Monte Carlo concept is combined with t
he Gibbs ensemble method for phase coexistence calculations, and phase
coexistence properties of several Hamiltonians (potential models) at
many temperatures are obtained in a single simulation. The theoretical
formulation of the method is presented in detail. An application to t
he (n-6) Lennard-Jones family of potentials is demonstrated. The combi
ned method is found to be more efficient than the conventional Gibbs e
nsemble method when properties of related potential models at many the
rmodynamic states are of interest. Possible extensions of the combined
methodology to mixtures, intermolecular potential model development,
and multisegment systems that require configurational-bias sampling ar
e discussed.