Dissociative water potential for molecular dynamics simulations

T. S. Mahadevan, Steve Garofalini

Research output: Contribution to journalArticle

89 Citations (Scopus)

Abstract

A new interatomic potential for dissociative water was developed for use in molecular dynamics simulations. The simulations use a multibody potential, with both pair and three-body terms, and the Wolf summation method for the long-range Coulomb interactions. A major feature in the potential is the change in the short-range O-H repulsive interaction as a function of temperature and/or pressure in order to reproduce the density-temperature curve between 273 K and 373 at 1 atm, as well as high-pressure data at various temperatures. Using only the change in this one parameter, the simulations also reproduce room-temperature properties of water, such as the structure, cohesive energy, diffusion constant, and vibrational spectrum, as well as the liquid-vapor coexistence curve. Although the water molecules could dissociate, no dissociation is observed at room temperature. However, behavior of the hydronium ion was studied by introduction of an extra H+ into a cluster of water molecules. Both Eigen and Zundel configurations, as well as more complex configurations, are observed in the migration of the hydronium.

Original languageEnglish
Pages (from-to)8919-8927
Number of pages9
JournalJournal of Physical Chemistry B
Volume111
Issue number30
DOIs
Publication statusPublished - Aug 2 2007

Fingerprint

Molecular dynamics
molecular dynamics
Water
Computer simulation
water
simulation
hydronium ions
Temperature
wolves
room temperature
curves
configurations
Molecules
vibrational spectra
temperature
molecules
Vibrational spectra
Coulomb interactions
interactions
dissociation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Dissociative water potential for molecular dynamics simulations. / Mahadevan, T. S.; Garofalini, Steve.

In: Journal of Physical Chemistry B, Vol. 111, No. 30, 02.08.2007, p. 8919-8927.

Research output: Contribution to journalArticle

@article{6e47115621954dd0b186f8bd886a2f69,
title = "Dissociative water potential for molecular dynamics simulations",
abstract = "A new interatomic potential for dissociative water was developed for use in molecular dynamics simulations. The simulations use a multibody potential, with both pair and three-body terms, and the Wolf summation method for the long-range Coulomb interactions. A major feature in the potential is the change in the short-range O-H repulsive interaction as a function of temperature and/or pressure in order to reproduce the density-temperature curve between 273 K and 373 at 1 atm, as well as high-pressure data at various temperatures. Using only the change in this one parameter, the simulations also reproduce room-temperature properties of water, such as the structure, cohesive energy, diffusion constant, and vibrational spectrum, as well as the liquid-vapor coexistence curve. Although the water molecules could dissociate, no dissociation is observed at room temperature. However, behavior of the hydronium ion was studied by introduction of an extra H+ into a cluster of water molecules. Both Eigen and Zundel configurations, as well as more complex configurations, are observed in the migration of the hydronium.",
author = "Mahadevan, {T. S.} and Steve Garofalini",
year = "2007",
month = "8",
day = "2",
doi = "10.1021/jp072530o",
language = "English",
volume = "111",
pages = "8919--8927",
journal = "Journal of Physical Chemistry B Materials",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "30",

}

TY - JOUR

T1 - Dissociative water potential for molecular dynamics simulations

AU - Mahadevan, T. S.

AU - Garofalini, Steve

PY - 2007/8/2

Y1 - 2007/8/2

N2 - A new interatomic potential for dissociative water was developed for use in molecular dynamics simulations. The simulations use a multibody potential, with both pair and three-body terms, and the Wolf summation method for the long-range Coulomb interactions. A major feature in the potential is the change in the short-range O-H repulsive interaction as a function of temperature and/or pressure in order to reproduce the density-temperature curve between 273 K and 373 at 1 atm, as well as high-pressure data at various temperatures. Using only the change in this one parameter, the simulations also reproduce room-temperature properties of water, such as the structure, cohesive energy, diffusion constant, and vibrational spectrum, as well as the liquid-vapor coexistence curve. Although the water molecules could dissociate, no dissociation is observed at room temperature. However, behavior of the hydronium ion was studied by introduction of an extra H+ into a cluster of water molecules. Both Eigen and Zundel configurations, as well as more complex configurations, are observed in the migration of the hydronium.

AB - A new interatomic potential for dissociative water was developed for use in molecular dynamics simulations. The simulations use a multibody potential, with both pair and three-body terms, and the Wolf summation method for the long-range Coulomb interactions. A major feature in the potential is the change in the short-range O-H repulsive interaction as a function of temperature and/or pressure in order to reproduce the density-temperature curve between 273 K and 373 at 1 atm, as well as high-pressure data at various temperatures. Using only the change in this one parameter, the simulations also reproduce room-temperature properties of water, such as the structure, cohesive energy, diffusion constant, and vibrational spectrum, as well as the liquid-vapor coexistence curve. Although the water molecules could dissociate, no dissociation is observed at room temperature. However, behavior of the hydronium ion was studied by introduction of an extra H+ into a cluster of water molecules. Both Eigen and Zundel configurations, as well as more complex configurations, are observed in the migration of the hydronium.

UR - http://www.scopus.com/inward/record.url?scp=34548275482&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34548275482&partnerID=8YFLogxK

U2 - 10.1021/jp072530o

DO - 10.1021/jp072530o

M3 - Article

C2 - 17604393

AN - SCOPUS:34548275482

VL - 111

SP - 8919

EP - 8927

JO - Journal of Physical Chemistry B Materials

JF - Journal of Physical Chemistry B Materials

SN - 1520-6106

IS - 30

ER -