An improved thermodynamic perturbation theory for square-well m-point model of the patchy colloids

Yurij V. Kalyuzhnyi; Stepan P. Hlushak; P. T. Cummings

doi:10.1063/1.4773012

An improved thermodynamic perturbation theory for square-well m-point model of the patchy colloids

Yurij V. Kalyuzhnyi^*, Stepan P. Hlushak, P. T. Cummings

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

We propose an improved version of Wertheims first order thermodynamic perturbation theory for the square-well m-point model of patchy colloids. Our version of the theory takes into account changes in the free volume of the system due to bond formation. The new theory is a significant improvement, giving good agreement with Monte Carlo simulations of the model.

Original language	English
Article number	244910
Journal	Journal of Chemical Physics
Volume	137
Issue number	24
DOIs	https://doi.org/10.1063/1.4773012
Publication status	Published - 28 Dec 2012

Keywords

Free energy perturbation
Colloids
Phase transitions
Dimensional analysis
Computer simulation
Monte Carlo methods
Perturbation theory
Gas phase
Chemical bonding
Classical statistical mechanics

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.4773012

Cite this

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abstract = "We propose an improved version of Wertheims first order thermodynamic perturbation theory for the square-well m-point model of patchy colloids. Our version of the theory takes into account changes in the free volume of the system due to bond formation. The new theory is a significant improvement, giving good agreement with Monte Carlo simulations of the model.",

keywords = "Free energy perturbation, Colloids, Phase transitions, Dimensional analysis, Computer simulation, Monte Carlo methods, Perturbation theory, Gas phase, Chemical bonding, Classical statistical mechanics",

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AU - Cummings, P. T.

PY - 2012/12/28

Y1 - 2012/12/28

N2 - We propose an improved version of Wertheims first order thermodynamic perturbation theory for the square-well m-point model of patchy colloids. Our version of the theory takes into account changes in the free volume of the system due to bond formation. The new theory is a significant improvement, giving good agreement with Monte Carlo simulations of the model.

AB - We propose an improved version of Wertheims first order thermodynamic perturbation theory for the square-well m-point model of patchy colloids. Our version of the theory takes into account changes in the free volume of the system due to bond formation. The new theory is a significant improvement, giving good agreement with Monte Carlo simulations of the model.

KW - Free energy perturbation

KW - Colloids

KW - Phase transitions

KW - Dimensional analysis

KW - Computer simulation

KW - Monte Carlo methods

KW - Perturbation theory

KW - Gas phase

KW - Chemical bonding

KW - Classical statistical mechanics

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DO - 10.1063/1.4773012

M3 - Article

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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M1 - 244910

ER -

An improved thermodynamic perturbation theory for square-well m-point model of the patchy colloids

Abstract

Keywords

ASJC Scopus subject areas

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