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J Phys Chem B. 2015 Jul 23;119(29):9423-9437. doi: 10.1021/jp510896n. Epub 2015 Feb 26.

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.

Author information

1
Department of Chemistry, Washington University in St. Louis, St. Louis, MO 63105.
2
Department of Chemistry, Stanford University, Stanford, CA 94305.
3
Department of Chemistry, University of California, Berkeley, CA 94720.
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Contributed equally

Abstract

A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. An automated procedure, ForceBalance, is used to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimental data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The AMOEBA14 model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures from 249 to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to experimental properties as a function of temperature, including the second virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient, and dielectric constant. The viscosity, self-diffusion constant, and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2-20 water molecules, the AMOEBA14 model yields results similar to AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model.

PMID:
25683601
PMCID:
PMC4772747
DOI:
10.1021/jp510896n
[Indexed for MEDLINE]
Free PMC Article

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