A new Gibbs ensemble Monte Carlo simulation method has been tested for rigid site–site interaction model fluids. In this method the total system is considered at constant enthalpy, pressure and number of particles. Vapour-liquid equilibrium data were determined for a potential model of liquid carbon disulphide and a potential model of liquid hydrogen sulphide. Conventional Gibbs ensemble Monte Carlo simulations were also carried out for comparison. The two methods yielded essentially the same results, but the new scheme showed some advantages.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry