Molecular Based Modeling of Associating Fluids via Calculation of Wertheim Cluster Integrals

2010 ◽  
Vol 114 (35) ◽  
pp. 11515-11524 ◽  
Author(s):  
Hye Min Kim ◽  
Andrew J. Schultz ◽  
David A. Kofke
Keyword(s):  
Associating Fluids ◽  
Cluster Integrals

Associating fluids with four bonding sites against a hard wall: density functional theory

1997 ◽  
Vol 90 (5) ◽  
pp. 759-771 ◽  
Author(s):  
CHAD SEGURA ◽  
WALTER CHAPMAN ◽  
KESHAWA SHUKLA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids ◽  
Functional Theory

Replica Ornstein—Zernike theory for chemically associating fluids with directional forces in disordered porous media: Smith—Nezbeda model in a hard sphere matrix

1997 ◽  
Vol 91 (4) ◽  
pp. 625-634 ◽  
Author(s):  
GERARDO OROZCO ◽  
OREST PIZIO ◽  
STEFAN SOKOLOWSKI ◽  
ANDRIJ TROKHYMCHUK
Keyword(s):  
Porous Media ◽  
Hard Sphere ◽  
Associating Fluids ◽  
Disordered Porous Media

Cluster integrals contributing to the fourth virial coefficient of hard convex bodies

2001 ◽  
Vol 99 (5) ◽  
pp. 435-441 ◽  
Author(s):  
JIŘÍ JANEČEK ◽  
TOMÁŠ BOUBLÍK
Keyword(s):  
Virial Coefficient ◽  
Convex Bodies ◽  
Cluster Integrals

Chemical, quasi-chemical and perturbation theories for associating fluids

AIChE Journal ◽  
1991 ◽  
Vol 37 (12) ◽  
pp. 1875-1894 ◽  
Author(s):  
Ioannis G. Economou ◽  
Marc D. Donohue
Keyword(s):  
Associating Fluids

Interactions in block copolymers in solution: The effect of hetero-contacts on the segmental interactions in block copolymers of poly(isoprene : styrene) in solution

1969 ◽  
Vol 22 (8) ◽  
pp. 1649 ◽  
Author(s):  
JR Urwin
Keyword(s):  
Block Copolymer ◽  
Block Copolymers ◽  
Linear Relation ◽  
Sequence Block ◽  
Cluster Integrals ◽  
Excluded Volumes

Binary cluster integrals or excluded volumes for chemically different segment pairs in block copolymers of poly(isoprene : styrene) have been calculated from the equation derived by Froelich and Benoit for a two- sequence block copolymer. Expansion factors have been recalculated assuming a linear relation for [η]θ with respect to composition employing published values for polystyrene and polyisoprene. The results are discussed in relation to possible conformations of block copolymers.

The fifth virial coefficient of a fluid of hard spheres

1964 ◽  
Vol 279 (1377) ◽  
pp. 147-160 ◽  
Keyword(s):  
Monte Carlo ◽  
Numerical Integration ◽  
Virial Coefficient ◽  
Monte Carlo Calculation ◽  
Hard Spheres ◽  
Cluster Integrals ◽  
Different Types

The fifth virial coefficient of a fluid of hard spheres is a sum of 238 irreducible cluster integrals of 10 different types. The values of 5 of these types (152 integrals) are obtained analytically, the contributions of a further 4 types (85 integrals) are obtained by a com­bination of analytical and numerical integration, and 1 integral is calculated by an approximation. The result is E = (0·1093 ± 0·0007) b 4 , b = 2/3 πN A σ 3 , where σ is the diameter of a sphere. A combination of the values of 237 of the cluster integrals obtained in this paper with the value of one integral obtained independently by Katsura & Abe from a Monte Carlo calculation yields E = (0·1101 ± 0·0003) b 4 .

Nonuniform Associating Fluids

2019 ◽  
pp. 167-243
Author(s):  
Małgorzata Borówko ◽  
Stefan Sokołowski ◽  
Orest Pizio
Keyword(s):  
Associating Fluids

scholarly journals High-order cluster integrals for the lattice-gas model

2018 ◽  
Vol 23 (2(32)) ◽  
pp. 101-109
Author(s):  
С. Ю. Ушкац ◽  
М. В. Ушкац ◽  
А. Н. Алексеев
Keyword(s):  
Lattice Gas ◽  
High Order ◽  
Lattice Gas Model ◽  
Cluster Integrals

A Monte Carlo method for simulating associating fluids

1994 ◽  
Vol 101 (4) ◽  
pp. 3147-3156 ◽  
Author(s):  
N. A. Busch ◽  
M. S. Wertheim ◽  
Y. C. Chiew ◽  
M. L. Yarmush
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Associating Fluids
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