TY - JOUR

T1 - An empirical modification of classical mixing rule for the cohesive parameter

T2 - The triple interactions in binary systems considered

AU - Polishuk, Ilya

PY - 2010/5/19

Y1 - 2010/5/19

N2 - The proposed mixing rule can be formally interpreted as an approach considering the triple cohesive interactions of a part of the molecules in a mixture as follows: a = k∑i=12∑j=12x ixjaij(1 - kij(T)) + (1 - κ)∑i=12∑j=12∑k=12x ixjxkaijk, where kij(T) and κ are the system-dependent adjustable parameters. Regardless of its possible theoretical justification, the proposed mixing rule is equivalent to the classical mixing rule with the composition-dependent adjustable parameter kij(T), and this dependence follows the regularities typically required for an accurate modeling of experimental data. This study demonstrates that the proposed mixing rule allows an accurate description of the entire thermodynamic phase space involving liquid-liquid-vapor equilibria, vapor-liquid equilibria, and the high pressure liquid-liquid equilibria. However in some complex cases it still may not cancel a need of evaluating the binary parameter l12.

AB - The proposed mixing rule can be formally interpreted as an approach considering the triple cohesive interactions of a part of the molecules in a mixture as follows: a = k∑i=12∑j=12x ixjaij(1 - kij(T)) + (1 - κ)∑i=12∑j=12∑k=12x ixjxkaijk, where kij(T) and κ are the system-dependent adjustable parameters. Regardless of its possible theoretical justification, the proposed mixing rule is equivalent to the classical mixing rule with the composition-dependent adjustable parameter kij(T), and this dependence follows the regularities typically required for an accurate modeling of experimental data. This study demonstrates that the proposed mixing rule allows an accurate description of the entire thermodynamic phase space involving liquid-liquid-vapor equilibria, vapor-liquid equilibria, and the high pressure liquid-liquid equilibria. However in some complex cases it still may not cancel a need of evaluating the binary parameter l12.

UR - http://www.scopus.com/inward/record.url?scp=77952354786&partnerID=8YFLogxK

U2 - 10.1021/ie100138h

DO - 10.1021/ie100138h

M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???

AN - SCOPUS:77952354786

SN - 0888-5885

VL - 49

SP - 4989

EP - 4994

JO - Industrial and Engineering Chemistry Research

JF - Industrial and Engineering Chemistry Research

IS - 10

ER -