Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density

@article{Jorgensen1998TemperatureDO,
  title={Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density},
  author={William L. Jorgensen and Corky Jenson},
  journal={Journal of Computational Chemistry},
  year={1998},
  volume={19},
  pages={1179-1186}
}
Monte Carlo statistical mechanics simulations have been carried out with the TIP3P, SPC, and TIP4P models for liquid water at 13 temperatures from y508C to 1008C at 1 atm. Long runs with 512 water molecules provided definitive results for densities. Although the TIP4P model yields a flat region in the density profile and a temperature of maximum density near y158C, the SPC and TIP3P models show monotonically increasing density with decreasing temperature. Results for heats of vaporization… CONTINUE READING

Citations

Publications citing this paper.
Showing 1-10 of 45 extracted citations

References

Publications referenced by this paper.
Showing 1-4 of 4 references

BOSS, Version 3.8, Yale University, New Haven, CT

  • W. L. Jorgensen
  • J. Comput. Chem.,
  • 1996

and D

  • M. P. Alle
  • J. Tildesley, Computer Simulations of Liquids…
  • 1987

In MolecuŽ lar-Based Study of Fluids, ACS Advances in Chemistry Series

  • D. L. Beveridge, M. Mezei, +4 authors S. Swaminathan
  • 204 , J. M. Haile and G. A. Mansoori, Eds…
  • 1983

W

  • H.J.C. Berendsen, J.P.M. Postma
  • F. van Gunsteren, and J. Hermans, In…
  • 1981

Similar Papers

Loading similar papers…