Work

Solutions of the Optimized Closure Integral Equation Theory: Heteronuclear Polyatomic Fluids

Year: 2008

Type: article

Abstract: Recently, we developed a thermodynamically optimized integral equation method which has been successfully tested on both simple and homonuclear diatomic Lennard-Jones fluids [J. Chem. Phys. 2007, 126, 124107]. The systematic evaluation of correlation functions required by the optimization of the chemical potential has shown a clear need for more efficient algorithms to solve these integral equations. In the present paper we introduce a high-performance algorithm which is found to be faster and more efficient than the direct Picard iteration. Here we have utilized this to solve the aforementioned optimized theory for molecules more complex than those considered previously. We analyzed representative models for heteronuclear diatomic and triatomic polar molecular fluids. We include results for several modified SPC-like models for water, obtaining site-site correlation functions in good agreement with simulation data.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/ct700202h

Authors: M. Marucho, C. T. Kelley, B. Montgomery Pettitt

Institutions: North Carolina State University, University of Houston

Language: English

Topic: Phase Equilibria and Thermodynamics

Subfield: Biomedical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, Welch Foundation, National Institutes of Health, National Institute of General Medical Sciences

Award: Protein Interfaces and Aggregation