Document Detail


Simple liquid models with corrected dielectric constants.
MedLine Citation:
PMID:  22397577     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
Molecular simulations often use explicit-solvent models. Sometimes explicit-solvent models can give inaccurate values for basic liquid properties, such as the density, heat capacity, and permittivity, as well as inaccurate values for molecular transfer free energies. Such errors have motivated the development of more complex solvents, such as polarizable models. We describe an alternative here. We give new fixed-charge models of solvents for molecular simulations--water, carbon tetrachloride, chloroform, and dichloromethane. Normally, such solvent models are parametrized to agree with experimental values of the neat liquid density and enthalpy of vaporization. Here, in addition to those properties, our parameters are chosen to give the correct dielectric constant. We find that these new parametrizations also happen to give better values for other properties, such as the self-diffusion coefficient. We believe that parametrizing fixed-charge solvent models to fit experimental dielectric constants may provide better and more efficient ways to treat solvents in computer simulations.
Authors:
Christopher J Fennell; Libo Li; Ken A Dill
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Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural     Date:  2012-03-21
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  116     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2012 Jun 
Date Detail:
Created Date:  2012-06-15     Completed Date:  2012-11-05     Revised Date:  2013-08-14    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  United States    
Other Details:
Languages:  eng     Pagination:  6936-44     Citation Subset:  IM    
Affiliation:
Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, USA. cfennell@gmail.com
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MeSH Terms
Descriptor/Qualifier:
Carbon Tetrachloride / chemistry*
Chloroform / chemistry*
Methylene Chloride / chemistry*
Models, Molecular
Molecular Dynamics Simulation*
Solvents / chemistry
Static Electricity
Thermodynamics
Water / chemistry*
Grant Support
ID/Acronym/Agency:
GM63592/GM/NIGMS NIH HHS; R01 GM063592/GM/NIGMS NIH HHS
Chemical
Reg. No./Substance:
0/Solvents; 56-23-5/Carbon Tetrachloride; 67-66-3/Chloroform; 75-09-2/Methylene Chloride; 7732-18-5/Water
Comments/Corrections

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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