VAPOR-LIQUID-EQUILIBRIA FOR A MODEL OF LIQUID CARBON-DISULFIDE

Vapour-liquid equilibrium data and critical properties were determined for a three-centre Lennard-Jones potential model (the Tildesley-Madde n 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 ensem bles. Gibbs ensemble Monte Carlo simulations were also carried out for comparison. Phase coexistence data were obtained at rather low temper atures applying the Gibbs-Helmholtz equation for converting the chemic al potential from higher temperature. The three methods for the calcul ation of the vapour-liquid equilibria yielded essentially the same res ults. At lower temperatures the agreement with experiment is better.