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Computer simulation of molecular fluid mixtures: Results and two new one‐fluid models
Author(s) -
Sowers Gary M.,
Sandler Stanley I.
Publication year - 1993
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690390415
Subject(s) - diatomic molecule , monte carlo method , hard spheres , chemistry , binary number , mixing (physics) , triatomic molecule , statistical physics , thermodynamics , compressibility , equation of state , spheres , molecular dynamics , pair potential , molecule , physics , computational chemistry , quantum mechanics , mathematics , statistics , arithmetic , organic chemistry , astronomy
Monte Carlo simulation results for binary mixtures of diatomic molecules with spheres, diatomic molecules of different bond lengths, and triatomic molecules with spheres, all interacting with the site‐site Lennard‐Jones potential, were obtained at three different volume ratios and a range of densities and compositions. We report the configurational internal energy of the mixture and of the 1‐1, 1‐2 and 2‐2 pairs, and the compressibility factors at 195 state points. The site‐site correlation functions also computed are available from the authors. Equations of state derived previously (Sowers and Sandler, 1991, 1992) for pure site‐site Lennard‐Jones fluids from a combination of perturbation theory and a three‐parameter corresponding states principle are extended to mixtures using simple one‐fluid mixing rules. These simple mixing rules allow us to make satisfactory predictions of the compressibilities computed from simulation without the use of binary interaction parameters. We also show that the effect of composition on the perturbation free energy βA p /N not accounted for by one‐fluid mixing rules is quite small, and therefore a more complicated mixing rule is not necessary in our equations of state for the mixtures studied.