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 Chemistry

The missing term in effective pair potentials

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Authors

HBHerman J. C. BerendsenUniversity of Groningen JGJ. Raúl GrigeraConsejo Nacional de Investigaciones Científicas y Técnicas TSTjerk P. StraatsmaOak Ridge National Laboratory

Discussion

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Implication

Theoretical analysis demonstrates an omitted polarization self-energy correction in effective pair potentials, improving thermodynamic accuracy in molecular simulations.

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.

Cite This Study

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 Chemistry

The missing term in effective pair potentials

View Full Paper

Ask AI

Bookmark

Authors

HBHerman J. C. BerendsenUniversity of Groningen JGJ. Raúl GrigeraConsejo Nacional de Investigaciones Científicas y Técnicas TSTjerk P. StraatsmaOak Ridge National Laboratory

Discussion

Member takes

Implication

Theoretical analysis demonstrates an omitted polarization self-energy correction in effective pair potentials, improving thermodynamic accuracy in molecular simulations.

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.

Cite This Study

Berendsen et al. (1987) studied this question.

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

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