Dissociative water potential for molecular dynamics simulations.

@article{Mahadevan2007DissociativeWP,
  title={Dissociative water potential for molecular dynamics simulations.},
  author={Thiruvilla S Mahadevan and Stephen H. Garofalini},
  journal={The journal of physical chemistry. B},
  year={2007},
  volume={111 30},
  pages={8919-27}
}
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… CONTINUE READING
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Thermodynamic and Transport Properties of Fluid Water

  • G. S. Kell
  • Water - A comprehensi V e treatise

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