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Temperaturedependence of TIP3P,SPC, and TIP4P waterfrom NPT Monte Carlosimulations: Seekingtemperatures ofmaximum density William L. JorgensenCorky Jenson1998 год

Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density
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Аннотация: 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
Год издания: 1998
Авторы: William L. Jorgensen, Corky Jenson
Издательство: Wiley
Источник: Journal of Computational Chemistry
Ключевые слова: Nuclear Physics and Applications, Material Dynamics and Properties, NMR spectroscopy and applications