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Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density
Author(s) -
Jorgensen William L.,
Jenson Corky
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19980730)19:10<1179::aid-jcc6>3.0.co;2-j
Subject(s) - monte carlo method , water model , statistical physics , materials science , thermodynamics , physics , molecular dynamics , chemistry , computational chemistry , statistics , mathematics
Monte Carlo statistical mechanics simulations have been carried out with the TIP3P, SPC, and TIP4P models for liquid water at 13 temperatures from −50°C to 100°C 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 −15°C, the SPC and TIP3P models show monotonically increasing density with decreasing temperature. Results for heats of vaporization, isothermal compressibilities, and coefficients of thermal expansion and their convergence characteristics are also reported. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1179–1186, 1998