Dissociative water potential for molecular dynamics simulations.

  title={Dissociative water potential for molecular dynamics simulations.},
  author={Thiruvilla S Mahadevan and Stephen H. Garofalini},
  journal={The journal of physical chemistry. B},
  volume={111 30},
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
15 Citations
1 References
Similar Papers


Publications citing this paper.
Showing 1-10 of 15 extracted citations


Publications referenced by this paper.

Thermodynamic and Transport Properties of Fluid Water

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

Similar Papers

Loading similar papers…