Journal of Chemical Physics, Vol.108, No.23, 9905-9911, 1998
On the simulation of vapor-liquid equilibria for alkanes
A Monte Carlo simulation study has been conducted to assess the ability of recently proposed force fields to predict orthobaric densities, second virial coefficients, and P-V-T data for short and long alkanes. A new, modified force field is proposed that provides good agreement with experimental phase equilibrium and second virial coefficient data over wide ranges of temperature and chain length.