Pure fluids of homonuclear and heteronuclear square-well diatomics I. Computer simulation study

Abstract

Pure fluids of both homonuclear and heteronuclear square-well diatomics have been studied using Monte Carlo simulations in NVT and Gibbs ensembles. For the homonuclear models, three values of the elongation have been considered to complement the existing data for the range of the square-well interaction λ = 1.5. The same range has been considered also for the heteronuclear models whose heterogeneity arise from (i) the difference in the hard-sphere diameters, and (ii) the difference in the strength of the site—site interactions. The computed structural properties include the complete set of the site—site correlation functions and their low density limits. The thermodynamic properties include, in addition to the equation of state and internal energy on three isotherms, and the 2nd and 3rd virial coefficients, also the coexistence properties and an approximate location of the critical point.