| Solutions of the Optimized Closure Integral Equation Theory: Heteronuclear Polyatomic Fluids. | |
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MedLine Citation:
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PMID: 19234594 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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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. |
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Authors:
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M Marucho; C T Kelley; B Montgomery Pettitt |
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Publication Detail:
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Type: JOURNAL ARTICLE |
Journal Detail:
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Title: Journal of chemical theory and computation Volume: 4 ISSN: 1549-9626 ISO Abbreviation: - Publication Date: 2008 Feb |
Date Detail:
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Created Date: 2009-3-5 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101232704 Medline TA: J Chem Theory Comput Country: - |
Other Details:
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Languages: ENG Pagination: 385-396 Citation Subset: - |
Affiliation:
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Chemistry Department, University of Houston, Houston, Texas 77204-5003, and Department of Mathematics, North Carolina State University, Raleigh, North Carolina 27695-8205. |
Export Citation:
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Descriptor/Qualifier:
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| Grant Support | |
ID/Acronym/Agency:
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R01 GM037657-17//NIGMS NIH HHS |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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