Determination of excess Gibbs free energy by the single-charging-integral approach. 2. Infinite dilution activity coefficients and related quantities

Journal Article · Thu Aug 22 04:00:00 EDT 1991 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100170a056· OSTI ID:7273949

Chialvo, A A ^[1]

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1. Princeton Univ., NJ (United States)

The recently proposed single-charging-integral method for the accurate determination of thermodynamic excess properties of mixtures via isobaric-isothermal molecular dynamics, is applied to the calculation of the infinite dilution activity coefficients, the ratio of pure component fugacities, and the ratio of Henry's constants of binary Lennard-Jones mixtures. An alternative coupling-parameter technique for the direct calculation of the infinite dilution quantities is also presented. Both these methods allow the calculation of individual contributions of any source of nonideality to the infinite dilution quantities, involve well-behaved charging integrands, and do not require the knowledge of pure component properties.

• DOE Contract Number: FG02-87ER13714
• OSTI ID: 7273949
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 95:17; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
COMPUTER CALCULATIONS
DATA
DYNAMICS
ENERGY
FREE ENTHALPY
INFORMATION
KINETICS
LENNARD-JONES POTENTIAL
MATHEMATICAL MODELS
MECHANICS
NUMERICAL DATA
PHYSICAL PROPERTIES
POTENTIALS
REACTION KINETICS
THEORETICAL DATA
THERMODYNAMIC ACTIVITY
THERMODYNAMIC PROPERTIES