Computer simulation of molecular fluid mixtures: Results and two new one-fluid models

Journal Article · Thu Apr 01 04:00:00 EST 1993 · AIChE Journal (American Institute of Chemical Engineers); (United States)

DOI:https://doi.org/10.1002/aic.690390415· OSTI ID:6483045

Sowers, G M; Sandler, S I ^[1]

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1. Univ. of Delaware, Newark (United States)

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. The authors 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 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 allows one to make satisfactory predictions of the compressibilities computed from simulation without the use of binary interaction parameters. The authors also show that the effect of composition on the perturbation free energy not accounted for by one-fluid mixing rules is quite small, and therefore a more complicated mixing rule is not necessary in the equations of state for the mixtures studied.

• OSTI ID: 6483045
• Journal Information: AIChE Journal (American Institute of Chemical Engineers); (United States), Journal Name: AIChE Journal (American Institute of Chemical Engineers); (United States) Vol. 39:4; ISSN 0001-1541; ISSN AICEAC
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BINARY MIXTURES
CALCULATION METHODS
CHEMICAL COMPOSITION
COMPRESSIBILITY
COMPUTERIZED SIMULATION
DENSITY
DISPERSIONS
EQUATIONS
EQUATIONS OF STATE
MECHANICAL PROPERTIES
MIXTURES
MONTE CARLO METHOD
PERTURBATION THEORY
PHYSICAL PROPERTIES
SIMULATION