Vapour-liquid equilibrium data and critical properties were determined for a three-centre Lennard-Jones potential model (the Tildesley–Madden potential) for liquid carbon disulphide. The methods used are based on the Taylor expansion of the chemical potential calculated by Monte Carlo simulation in the canonical and in the isothermal–isobaric ensembles. Gibbs ensemble Monte Carlo simulations were also carried out for comparison. Phase coexistence data were obtained at rather low temperatures applying the Gibbs–Helmholtz equation for converting the chemical potential from higher temperature. The three methods for the calculation of the vapour–liquid equilibria yielded essentially the same results. At lower temperatures the agreement with experiment is better.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry