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On the simulation of vapor–liquid equilibria for alkanes

1998; American Institute of Physics; Volume: 108; Issue: 23 Linguagem: Inglês

10.1063/1.476429

1520-9032

Shyamal K. Nath, Fernando A. Escobedo, Juan Pablo,

Thermodynamic properties of mixtures

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.