Document Detail

Solutions of the Optimized Closure Integral Equation Theory: Heteronuclear Polyatomic Fluids.
MedLine Citation:
PMID:  19234594     Owner:  NLM     Status:  Publisher    
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.
M Marucho; C T Kelley; B Montgomery Pettitt
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Publication Detail:
Journal Detail:
Title:  Journal of chemical theory and computation     Volume:  4     ISSN:  1549-9626     ISO Abbreviation:  -     Publication Date:  2008 Feb 
Date Detail:
Created Date:  2009-3-5     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101232704     Medline TA:  J Chem Theory Comput     Country:  -    
Other Details:
Languages:  ENG     Pagination:  385-396     Citation Subset:  -    
Chemistry Department, University of Houston, Houston, Texas 77204-5003, and Department of Mathematics, North Carolina State University, Raleigh, North Carolina 27695-8205.
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MeSH Terms
Grant Support
R01 GM037657-17//NIGMS NIH HHS

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