RT Journal Article
T1 Surface tension of the most popular models of water by using the test-area simulation method
A1 Vega, C.
A1 Miguel Agustino, Enrique de
AB We consider the calculation of the surface tension from simulations of several models of water, suchas the traditional TIP3P, SPC, SPC/E, and TIP4P models, and the new generation of TIP4P-likemodels including the TIP4P/Ew, TIP4P/Ice, and TIP4P/2005. We employ a thermodynamic routeproposed by Gloor et al.  J. Chem. Phys. 123, 134703  2005   to determine the surface tension thatinvolves the estimate of the change in free energy associated with a small change in the interfacialarea at constant volume. The values of the surface tension computed from this test-area method arefound to be fully consistent with those obtained from the standard mechanical route, which is basedon the evaluation of the components of the pressure tensor. We find that most models do notreproduce quantitatively the experimental values of the surface tension of water. The bestdescription of the surface tension is given by those models that provide a better description of thevapor-liquid coexistence curve. The values of the surface tension for the SPC/E and TIP4P/Ewmodels are found to be in reasonably good agreement with the experimental values. From thepresent investigation, we conclude that the TIP4P/2005 model is able to accurately describe thesurface tension of water over the whole range of temperatures from the triple point to the criticaltemperature. We also conclude that the test area is an appropriate methodological choice for thecalculation of the surface tension not only for simple fluids, but also for complex molecular polarfluids, as is the case of water.
PB American Institute of Physics
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2007
FD 2007
LK http://hdl.handle.net/10272/9574
UL http://hdl.handle.net/10272/9574
LA eng
NO Vega, C., Miguel Agustino, E.: "Surface tension of the most popular models of water by using the test-area simulation method ". Journal of Chemical Physics. Vol. 126,, 154707,  (2007)
DS Repositorio Institucional de la Universidad de Huelva
RD 14 jul 2026