Halide and sodium ion parameters for modeling aqueous solutions in TIP5P-Ew water

Ivan Gladich; Paul Shepson; Igal Szleifer; Marcelo Carignano

doi:10.1016/j.cplett.2010.02.032

Halide and sodium ion parameters for modeling aqueous solutions in TIP5P-Ew water

Ivan Gladich^*, Paul Shepson, Igal Szleifer, Marcelo Carignano

^*Corresponding author for this work

Biomedical Engineering

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Abstract

We present new Lennard-Jones parameters for the halide ions Cl^-, Br^- and I^- and for the alkali ion Na⁺, to be used in combination with the TIP5P-Ew water model. Molecular dynamics simulations and thermodynamics integration are used to obtain one set of parameters to reproduce the experimental hydration free energy, the ion-oxygen coordination number and the structure of the solvation layer. The reported parameters reproduce the experimental hydration free energies within the numerical uncertainty of the simulations and their prediction of structural quantities are in good agreement with experimental results. The diffusion coefficients are calculated as a further test: the obtained parameters provide a reasonable prediction of experimental diffusion coefficients.

Original language	English (US)
Pages (from-to)	113-117
Number of pages	5
Journal	Chemical Physics Letters
Volume	489
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.02.032
State	Published - Apr 1 2010

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2010.02.032

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title = "Halide and sodium ion parameters for modeling aqueous solutions in TIP5P-Ew water",

abstract = "We present new Lennard-Jones parameters for the halide ions Cl-, Br- and I- and for the alkali ion Na+, to be used in combination with the TIP5P-Ew water model. Molecular dynamics simulations and thermodynamics integration are used to obtain one set of parameters to reproduce the experimental hydration free energy, the ion-oxygen coordination number and the structure of the solvation layer. The reported parameters reproduce the experimental hydration free energies within the numerical uncertainty of the simulations and their prediction of structural quantities are in good agreement with experimental results. The diffusion coefficients are calculated as a further test: the obtained parameters provide a reasonable prediction of experimental diffusion coefficients.",

author = "Ivan Gladich and Paul Shepson and Igal Szleifer and Marcelo Carignano",

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doi = "10.1016/j.cplett.2010.02.032",

language = "English (US)",

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T1 - Halide and sodium ion parameters for modeling aqueous solutions in TIP5P-Ew water

AU - Gladich, Ivan

AU - Shepson, Paul

AU - Szleifer, Igal

AU - Carignano, Marcelo

PY - 2010/4/1

Y1 - 2010/4/1

N2 - We present new Lennard-Jones parameters for the halide ions Cl-, Br- and I- and for the alkali ion Na+, to be used in combination with the TIP5P-Ew water model. Molecular dynamics simulations and thermodynamics integration are used to obtain one set of parameters to reproduce the experimental hydration free energy, the ion-oxygen coordination number and the structure of the solvation layer. The reported parameters reproduce the experimental hydration free energies within the numerical uncertainty of the simulations and their prediction of structural quantities are in good agreement with experimental results. The diffusion coefficients are calculated as a further test: the obtained parameters provide a reasonable prediction of experimental diffusion coefficients.

AB - We present new Lennard-Jones parameters for the halide ions Cl-, Br- and I- and for the alkali ion Na+, to be used in combination with the TIP5P-Ew water model. Molecular dynamics simulations and thermodynamics integration are used to obtain one set of parameters to reproduce the experimental hydration free energy, the ion-oxygen coordination number and the structure of the solvation layer. The reported parameters reproduce the experimental hydration free energies within the numerical uncertainty of the simulations and their prediction of structural quantities are in good agreement with experimental results. The diffusion coefficients are calculated as a further test: the obtained parameters provide a reasonable prediction of experimental diffusion coefficients.

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DO - 10.1016/j.cplett.2010.02.032

M3 - Article

AN - SCOPUS:77949491484

SN - 0009-2614

VL - 489

SP - 113

EP - 117

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Halide and sodium ion parameters for modeling aqueous solutions in TIP5P-Ew water

Abstract

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