화학공학소재연구정보센터
Journal of Chemical Physics, Vol.107, No.13, 5125-5140, 1997
Surface tension and phase coexistence properties of the lattice fluid from a virtual site removal Monte Carlo strategy
A thin liquid film of lattice fluid in equilibrium with its vapor is studied in 2 and 3 dimensions with canonical Monte Carlo simulation (MC) and Self-Consistent Field Theory (SCF) in the temperature range 0.45T(c) to T-c, where T-c the liquid-gas critical temperature. Extending the approach of Gates et al. [Philos. Mag. B 61, 337 (1990)] to anisotropic systems, we develop a method for the MC computation of the transverse and normal pressure profiles, hence of the surface tension, based on virtual removals of individual sites or blocks of sites from the system. Results from implementation of this new method, obtained at very modest computational cost, are in reasonable agreement with exact values and other MC estimates of the surface tension of the 2-d and 3-d model systems, respectively. SCF estimates of the interfacial density profiles, the surface tension, the vapor pressure curve and the binodal curve compare well with MC results away from T-c, but show the expected deviations at high temperatures. (C) 1997 American Institute of Physics.