Comprehensive study of the vapour-liquid equilibria of the pure two-centre Lennard-Jones plus pointquadrupole fluid

Results of a systematic investigation of the vapour-liquid equilibria (VLE) of 30 individual two-centre Lennard-Jones plus pointquadrupole model fluids (2CLJQ) are reported over a range of reduced quadrupolar momentum 0 ≤ Q ≤ 4 and of reduced elongation 0 ≤ L ≤ 0.8. Temperatures investigated are from about 55 % to about 95 % of the critical temperature of each fluid. Uniformly the NpT+Test Particle Method based on molecular dynamics simulations is used for the generation of vapour pressures, saturated densities, and saturated enthalpies. Critical temperatures T ∗ c and densities ρ ∗ c are obtained from Guggenheim’s equations. Empirical correlations for critical data T ∗ c and ρ ∗ c as well as for saturated densities ρ , ρ, and vapour pressures p∗σ are developed as global functions of the model parameters. In most cases they describe the simulation data within their statistical uncertainties. ∗author for correspondence, Tel.: ++49-711/685-6105, Fax: ++49-711/685-7657, Email: [email protected]