D. Boda et al., THE ISOCHORIC-HEAT, ISOBARIC-HEAT AND SATURATION-HEAT CAPACITIES OF THE LENNARD-JONES FLUID FROM EQUATIONS OF STATE AND MONTE-CARLO SIMULATIONS, Fluid phase equilibria, 119(1-2), 1996, pp. 1-16
Isochoric-, isobaric- and saturation-heat capacities are calculated fr
om the modified Benedict-Webb-Rubin type equation of state (EOS) of Jo
hnson et al. (1993) and from the van der Waals theory based EOS given
by Mecke et al. (1995) for the Lennard-Jones fluid. The isochoric- and
isobaric-heat capacities are also determined from NVT and NpT ensembl
e Monte Carlo simulations. A method is proposed for the determination
of the saturation heat capacity using the appropriate fluctuation form
ulae in both ensembles. The EOS-based theoretical results show reasona
ble agreement with the simulation data. Comparing with real liquids th
e theoretical heat capacities based on EOSs, calculated along the vapo
ur-liquid saturation curve, agree well with experimental data for argo
n and methane.