A Gibbs ensemble Monte Carlo study of phase coexistence in the solvent primitive model

Citation
T. Kristof et al., A Gibbs ensemble Monte Carlo study of phase coexistence in the solvent primitive model, J CHEM PHYS, 113(17), 2000, pp. 7488-7491
Citations number
23
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
17
Year of publication
2000
Pages
7488 - 7491
Database
ISI
SICI code
0021-9606(20001101)113:17<7488:AGEMCS>2.0.ZU;2-F
Abstract
The phase coexistence behavior of the solvent primitive model (SPM) is stud ied by constant pressure and temperature Gibbs ensemble Monte Carlo simulat ions. In the SPM, the ions are modeled with charged hard spheres, while the solvent molecules are represented by neutral hard spheres. Fluid-fluid pha se separation into a salt poor and salt rich phase is found. At constant pr essure, the critical temperature increases with respect to the critical tem perature of the primitive model (PM) where no hard spheres are present. At constant temperature and for low pressures, the phase separation of the SPM transforms into the phase separation of the PM. For high pressures, it rem ains an open question whether there is an upper critical immiscibility pres sure or whether a solid-fluid phase transition occurs first. (C) 2000 Ameri can Institute of Physics. [S0021-9606(00)52541-0].