Journal of Chemical Physics, Vol.105, No.10, 4391-4394, 1996
Expanded Grand-Canonical and Gibbs Ensemble Monte-Carlo Simulation of Polymers
A novel formalism is presented for simulation of polymers in expanded grand canonical and expanded Gibbs ensembles. Molecular creation and destruction attempts are replaced by transition attempts between states of a tagged chain of variable length. Results are presented for expanded grand canonical simulations of hard-core chain fluids in the bulk and in a slit pore and for expanded Gibbs ensemble simulations of vapor-liquid equilibria for square-well chains.