| Literature DB >> 20210414 |
Miguel Angel González, José L F Abascal.
Abstract
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 provide a wider assessment of its performance. In accordance with experimental data, TIP4P/2005 predicts a minimum in the shear viscosity for the 273 K isotherm, a shift in the minimum toward lower pressures at 298 K, and its disappearance at 373 K.Entities:
Year: 2010 PMID: 20210414 DOI: 10.1063/1.3330544
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488