作者: Mark T. Oakley , Hainam Do , Jonathan D. Hirst , Richard J. Wheatley
DOI: 10.1063/1.3567308
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摘要: We present pair potentials for fluorinated methanes and their dimers with CO2 based on ab initio potential energy surfaces. These reproduce the experimental second virial coefficients of pure mixtures without adjustment. Ab calculations trimers are used to model effects nonadditive dispersion induction. Simulations using these phase-coexistence properties CH3F within 10% over a wide range temperatures. The phase coexistence curve mixture CH2F2 is reproduced an error in mole fractions both phases less than 0.1. described here entirely calculations, no empirical fits improve agreement experiment.