scholarly journals Multiscale Coarse-Graining and Structural Correlations:  Connections to Liquid-State Theory

2007 ◽  
Vol 111 (16) ◽  
pp. 4116-4127 ◽  
Author(s):  
W. G. Noid ◽  
Jhih-Wei Chu ◽  
Gary S. Ayton ◽  
Gregory A. Voth
Keyword(s):  
Liquid State ◽  
Coarse Graining ◽  
State Theory ◽  
Liquid State Theory

Liquid‐state theory of the density dependent conformation of nonpolar linear polymers

1994 ◽  
Vol 100 (9) ◽  
pp. 6857-6872 ◽  
Author(s):  
Christopher J. Grayce ◽  
Arun Yethiraj ◽  
Kenneth S. Schweizer
Keyword(s):  
Liquid State ◽  
State Theory ◽  
Linear Polymers ◽  
Density Dependent ◽  
Liquid State Theory

Electron theory of metals and liquid state theory

1967 ◽  
Vol 16 (64) ◽  
pp. 691-702 ◽  
Author(s):  
J.E. Enderby ◽  
N.H. March
Keyword(s):  
Liquid State ◽  
State Theory ◽  
Electron Theory ◽  
Liquid State Theory

scholarly journals Liquid-state theory of charged colloids

1998 ◽  
Vol 41 (2) ◽  
pp. 123-128 ◽  
Author(s):  
Y Levin ◽  
M. C Barbosa ◽  
M. N Tamashiro
Keyword(s):  
Liquid State ◽  
State Theory ◽  
Charged Colloids ◽  
Liquid State Theory

A Liquid-State Theory of Dense Star Polymer Fluids

1995 ◽  
Vol 28 (22) ◽  
pp. 7461-7478 ◽  
Author(s):  
Christopher J. Grayce ◽  
Kenneth S. Schweizer
Keyword(s):  
Liquid State ◽  
State Theory ◽  
Star Polymer ◽  
Polymer Fluids ◽  
Liquid State Theory

scholarly journals Design and Implementation of pyPRISM: A Polymer Liquid-State Theory Framework

2018 ◽  
Author(s):  
Tyler Martin ◽  
Thomas Gartner ◽  
Ronald Jones ◽  
Chad Snyder ◽  
Arthi Jayaraman
Keyword(s):  
Liquid State ◽  
State Theory ◽  
Polymer Liquid ◽  
Design And Implementation ◽  
Liquid State Theory ◽  
Theory Framework

scholarly journals Convergence of Coupling-Parameter Expansion-Based Solutions to Ornstein–Zernike Equation in Liquid State Theory

2021 ◽  
Vol 6 (3) ◽  
pp. 29
Author(s):  
S. V. G. Menon
Keyword(s):  
Vapor Phase ◽  
Liquid State ◽  
Coupling Parameter ◽  
State Theory ◽  
Lennard Jones Potential ◽  
Simulation Data ◽  
Jones Potential ◽  
Parameter Expansion ◽  
Lennard Jones ◽  
Liquid State Theory

The objective of this paper is to investigate the convergence of coupling-parameter expansion-based solutions to the Ornstein–Zernike equation in liquid state theory. The analytically solved Baxter’s adhesive hard sphere model is analyzed first by using coupling-parameter expansion. It was found that the expansion provides accurate approximations to solutions—including the liquid-vapor phase diagram—in most parts of the phase plane. However, it fails to converge in the region where the model has only complex solutions. Similar analysis and results are obtained using analytical solutions within the mean spherical approximation for the hardcore Yukawa potential. However, numerical results indicate that the expansion converges in all regions in this model. Next, the convergence of the expansion is analyzed for the Lennard-Jones potential by using an accurate density-dependent bridge function in the closure relation. Numerical results are presented which show convergence of correlation functions, compressibility versus density profiles, etc., in the single as well as two-phase regions. Computed liquid-vapor phase diagrams, using two independent schemes employing the converged profiles, compare excellently with simulation data. The results obtained for the generalized Lennard-Jones potential, with varying repulsive exponent, also compare well with the simulation data. Solution-spaces and the bifurcation of the solutions of the Ornstein–Zernike equation that are relevant to coupling-parameter expansion are also briefly discussed. All of these results taken together establish the coupling-parameter expansion as a practical tool for studying single component fluid phases modeled via general pair-potentials.

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