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Molecular simulation of complete phase diagrams for binary mixtures
Author(s) -
Lamm Monica H.,
Hall Carol K.
Publication year - 2001
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.690470718
Subject(s) - phase diagram , chemistry , thermodynamics , sodium nitrate , potassium nitrate , binary number , monte carlo method , phase (matter) , potassium , inorganic chemistry , organic chemistry , physics , arithmetic , mathematics , statistics
Vapor‐liquid, vapor‐solid and liquid‐solid coexistence lines are calculated for binary mixtures of Lennard‐Jones spheres using Monte Carlo simulation and the Gibbs‐Duhem integration technique. Complete phase diagrams showing equilibrium between vapor, liquid and solid phases are constructed for binary Lennard‐Jones mixtures with diameter ratios ranging from σ 11 /σ 22 = 0.85–1.0 and attractive well‐depth ratios ranging from ϵ 11 /ϵ 22 = 0.625−1.6, at a reduced pressure P*≡Pσ 11 3 /ϵ 11 = 0.002. The Lorentz‐Berthelot combining rules are used to calculate the cross‐species interaction parameters σ 12 and ϵ 12 . The variation in the shape of the complete phase diagrams change as a function of the diameter ratio σ 11 /σ 22 and well‐depth ratio ϵ 11 /ϵ 22 is systematically explored. The phase diagrams found here resemble those found experimentally for argon‐methane, iodine‐sulfur, water‐sodium chloride, water‐silver nitrate, water‐potassium nitrate, and p‐dichlorobenzene‐p‐dibromobenzene.