An analytic equation of state and structural properties of nonadditive hard sphere mixtures

Journal Article · Wed Jun 15 04:00:00 EDT 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.466712· OSTI ID:7049632

Jung, J; Jhon, M S ^[1]; Ree, F H ^[2]

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1. Department of Chemistry, Korea Advanced Institute of Science and Technology, Taejon (Korea, Republic of)
2. University of California, Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)

We present a new analytic fluid-phase equation of state (EOS) of binary nonadditive hard sphere mixtures having equal collision diameters ([ital d][sub 11]=[ital d][sub 22]=[ital d]) between like species, but having an unequal collision diameter ([ital d][sub 12]) between unlike species. For this purpose, we have generated EOS data by Monte Carlo simulations over a wide range of density, composition, and [ital d][sub 12]. The analytic EOS produces reliable results for [ital d][sub 12][ge][ital d] and [ital d][sub 12][lt][ital d]. These results are used to test the van der Waals one-fluid model of mixtures and the modified Martynov and Sarkisov integral equation [Mol. Phys. [bold 59], 275 (1986)]. Short-range structures at high density reveal a broad peak in heterocoordinated packing and a minimum in homocoordination as [ital d][sub 12] is reduced below [ital d]. The present analysis also strongly indicates, in agreement with available data, a fluid--fluid phase change at high density when [ital d][sub 12][gt][ital d].

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 7049632
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 100:12; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BINARY MIXTURES
CALCULATION METHODS
COLLISIONS
DISPERSIONS
EQUATIONS
EQUATIONS OF STATE
HARD-SPHERE MODEL
MIXTURES
MOLECULE COLLISIONS
MONTE CARLO METHOD
SIMULATION
STRUCTURE FACTORS