What question did this study set out to answer?

Identify and correct the missing self-energy polarization term in effective pairwise interaction potentials used for simulating polar liquids.

November 1, 1987The Journal of Physical Chemistry13,549 citations

The missing term in effective pair potentials

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HBHerman J. C. Berendsen JGJ. Raúl Grigera TSTjerk P. Straatsma

Key Points

Identify and correct the missing self-energy polarization term in effective pairwise interaction potentials used for simulating polar liquids.
Derived the theoretical electrostatic polarization self-energy correction required when modeling polar molecules with fixed-charge effective pair potentials.
Re-parameterized the simple point charge water model to include the polarization correction, establishing the SPC/E model.
Identified an uncounted polarization self-energy penalty of approximately 5.22 kJ/mol in standard effective pair representations of liquid water.
Demonstrated that incorporating this missing term yields substantial improvements in predicted bulk water density, vaporization energy, and diffusion rates.

Abstract

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe missing term in effective pair potentialsH. J. C. Berendsen, J. R. Grigera, and T. P. StraatsmaCite this: J. Phys. Chem. 1987, 91, 24, 6269–6271Publication Date (Print):November 1, 1987Publication History Published online1 May 2002Published inissue 1 November 1987https://pubs.acs.org/doi/10.1021/j100308a038https://doi.org/10.1021/j100308a038research-articleACS PublicationsRequest reuse permissionsArticle Views22164Altmetric-Citations10802LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts

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Berendsen et al. (1987) studied this question.

synapsesocial.com/papers/69d734fbef4aa71f97f3074c https://doi.org/10.1021/j100308a038

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November 1, 1987The Journal of Physical Chemistry13,549 citations

The missing term in effective pair potentials

View Full Paper

HBHerman J. C. Berendsen JGJ. Raúl Grigera TSTjerk P. Straatsma

Key Points

Identify and correct the missing self-energy polarization term in effective pairwise interaction potentials used for simulating polar liquids.
Derived the theoretical electrostatic polarization self-energy correction required when modeling polar molecules with fixed-charge effective pair potentials.
Re-parameterized the simple point charge water model to include the polarization correction, establishing the SPC/E model.
Identified an uncounted polarization self-energy penalty of approximately 5.22 kJ/mol in standard effective pair representations of liquid water.
Demonstrated that incorporating this missing term yields substantial improvements in predicted bulk water density, vaporization energy, and diffusion rates.

Abstract

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Cite This Study

Berendsen et al. (1987) studied this question.

synapsesocial.com/papers/69d734fbef4aa71f97f3074c https://doi.org/10.1021/j100308a038

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