Calculation of coordination numbers for a three-component system with a pair interaction potential in the form of a rectangular well

Citation
Bg. Abrosimov et al., Calculation of coordination numbers for a three-component system with a pair interaction potential in the form of a rectangular well, RUSS J PH C, 74(12), 2000, pp. 1996-2000
Citations number
18
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
ISSN journal
00360244 → ACNP
Volume
74
Issue
12
Year of publication
2000
Pages
1996 - 2000
Database
ISI
SICI code
0036-0244(200012)74:12<1996:COCNFA>2.0.ZU;2-O
Abstract
Coordination numbers in a wide range of input parameters (reduced density, mixture composition, molecular size) were calculated in the Percus-Yevick a pproximation for ternary systems with rectangular-well interaction potentia ls. An exact analytic expression for distribution functions g(ab)(r) was us ed; the functions were represented as series in powers of density to second -order terms inclusive. The closest agreement with the results of Monte Car lo calculations was attained with distribution functions truncated after th e term first-order in density, which showed that the Mayer expansion poorly converged for the systems under consideration.