@article{10272/9574,
year = {2007},
url = {http://hdl.handle.net/10272/9574},
abstract = {We consider the calculation of the surface tension from simulations of several models of water, such
as the traditional TIP3P, SPC, SPC/E, and TIP4P models, and the new generation of TIP4P-like
models including the TIP4P/Ew, TIP4P/Ice, and TIP4P/2005. We employ a thermodynamic route
proposed by Gloor et al. J. Chem. Phys. 123, 134703 2005 to determine the surface tension that
involves the estimate of the change in free energy associated with a small change in the interfacial
area at constant volume. The values of the surface tension computed from this test-area method are
found to be fully consistent with those obtained from the standard mechanical route, which is based
on the evaluation of the components of the pressure tensor. We find that most models do not
reproduce quantitatively the experimental values of the surface tension of water. The best
description of the surface tension is given by those models that provide a better description of the
vapor-liquid coexistence curve. The values of the surface tension for the SPC/E and TIP4P/Ew
models are found to be in reasonably good agreement with the experimental values. From the
present investigation, we conclude that the TIP4P/2005 model is able to accurately describe the
surface tension of water over the whole range of temperatures from the triple point to the critical
temperature. We also conclude that the test area is an appropriate methodological choice for the
calculation of the surface tension not only for simple fluids, but also for complex molecular polar
fluids, as is the case of water.},
publisher = {American Institute of Physics},
title = {Surface tension of the most popular models of water by using the test-area simulation method},
doi = {10.1063/1.2715577},
author = {Vega, C. and Miguel Agustino, Enrique de},
}