Expanded grand canonical and Gibbs ensemble Monte Carlo simulation of polymers

Abstract

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.