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

Pure fluids of both homonuclear and heteronuclear square-well diatomics hav e been studied using Monte Carlo simulations in NVT and Gibbs ensembles. Fo r the homonuclear models, three values of the elongation have been consider ed to complement the existing data for the range of the square-well interac tion lambda = 1.5. The same range has been considered also for the heteronu clear 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 o f the site-site correlation functions and their low density limits. The the rmodynamic properties include, in addition to the equation of state and int ernal energy on three isotherms, and the 2nd and 3rd virial coefficients, a lso the coexistence properties and an approximate location of the critical point.