Accuracy limit of rigid 3-point water models
نویسندگان
چکیده
منابع مشابه
The shear viscosity of rigid water models.
In this work, the shear viscosity at ambient conditions of several water models (SPC/E, TIP4P, TIP5P, and TIP4P/2005) is evaluated using the Green-Kubo formalism. The performance of TIP4P/2005 is excellent, that of SPC/E and TIP5P is more or less acceptable, whereas TIP4P and especially TIP3P give a poor agreement with experiment. Further calculations have been carried out for TIP4P/2005 to pro...
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This study investigates the differences between the predictions of various properties of rigid and flexible simple point charge water models at supercritical conditions. Molecular dynamics simulations were conducted for supercritical water in a temperature range of 773-1073 K and densities in the range 115-659 kg/m3. We present thermodynamic data, pair correlation functions, selfdiffusivity, po...
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We report the diffusion coefficient and viscosity of popular rigid water models: two non-polarizable ones (SPC/E with three sites, and TIP4P/2005 with four sites) and a polarizable one (Dang-Chang, four sites). We exploit the dependence of the diffusion coefficient on the system size (Yeh and Hummer 2004 J. Phys. Chem. B 108 15873) to obtain the size-independent value. This also provides an es...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4960175