Abstract
Molecular dynamics (MD) calculations are reported in which ethane was simulated along four isochores spanning the entire liquid region. The molecules interact through a two-center Lennard-Jones (2CLJ) pair potential derived previously in a calculation based on the thermodynamic perturbation theory due to Kohler. Pressures, residual internal energies, and the fluctuation quantities as the residual specific heat and the thermal pressure coefficient obtained from this model agree with values given by an empirical equation of state within the combined uncertainty of both methods for all state points. This suggests that the 2CLJ potential used here is an excellent effective pair potential for fluid ethane.
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