Constant-pressure Monte Carlo simulations for lattice models
Computer simulations of lattice systems have not been performed under constant pressure conditions since a volume change move involving the addition or removal of a whole lattice layer has a low acceptance probability. We propose a new method to improve the efficiency of the volume change move and thus allow for the simulation of lattice systems in the isothermal-isobaric ensemble. The method is shown to predict properties for lattice polymer systems in two and three dimensions in excellent agreement with thermodynamic integration results.
Mackie, A. D, Panagiotopoulos, A. Z, Frenkel, D, & Kumar, S. K. (1994). Constant-pressure Monte Carlo simulations for lattice models. Europhys. Lett., 27, 549–554.