COMPUTER SIMULATION OF LIQUID–VAPOR INTERFACIAL TENSION: LENNARD-JONES FLUID AND WATER REVISITED

Abstract

We review several commonly used simulation methods for computing liquid–vapor surface tension and associated theoretical treatments of the long-range correction for inhomogeneous systems. Prototype model systems considered in this review are the Lennard-Jones (LJ) fluid and the SPC/E model water. In addition, we examine a variety of factors that can affect calculation of the surface tension γ via the mechanical approach (i.e. using either KB or IK method). It is found that for the LJ fluid, the size of simulation box and the number of particles in the system can have notable effects on the computed surface tension. For SPC/E water, the Ewald parameters can influence computed surface tensions (γ) as well, e.g., very small Ewald parameters tend to overestimate γ. It is also found that the IK method consistently gives γ that are 0.6 - 0.9 mN/m greater than γ computed based on the KB method. When computing the first reciprocal–space contribution to the surface tension, the Ghoufi's strategy gives rise to more sensible profile of pressure difference PN(z)-PT(z) than the Alejandre's strategy although both strategies result in nearly the same average surface tension through the integration of PN(z)-PT(z).