Information theory approach to the isothermal-isobaric ensemble. 2: Monte Carlo simulations with Lennard-Jones potential

Monte Carlo simulations on the isothermal-isobaric partition functions for both argon and methane gas were performed. In the first part of this work [J. Mol. Struct. (THEOCHEM), submitted for publication], the experimental correlations were tested for square-well and hard-sphere potential calculations of the volume factor (for the modified isothermal-isobaric partition function). In this work, the simulation is performed with a more accurate Lennard-Jones potential for which accurate partition functions under various conditions were calculated. Correlations to experimental data are also described, as well as the parameters needed to perform this computations. (C) 2002 Elsevier Science B.V. All rights reserved.