Abstract
The liquid-vapor phase equilibria and surface tension of the TIP4P/2005 water model is obtained by using the Ewald summation method to determine the long range Lennard-Jones and electrostatic interactions. The method is implemented in a straightforward manner into standard simulation programs. The computational cost of using Ewald sums in dispersion interactions of water is estimated in direct simulation of interfaces. The results of this work at 300 K show a dramatic change in surface tension with an oscillatory behavior for surface areas smaller than 5x5sigma(2), where sigma is the Lennard-Jones oxygen diameter. The amplitude of such oscillations substantially decreases with temperature. Finite size effects are less important on coexisting densities. Phase equilibria and interfacial properties can be determined using a small number of water molecules; their fluctuations are around the same size of simulation error at all temperatures, even in systems where the interfaces are separated a few molecular diameters only. The difference in surface tension of this work compared to the results of other authors is not significant (on the contrary, there is a good agreement). What should be stressed is the different and more consistent approach to obtain the surface tension using the Ewald sums for dispersion interactions. There are two relevant aspects at the interface: An adsorption of water molecules is observed at small surface areas and its thickness systematically increases with system size.
Published Version
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