Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model

Abstract

Molecular dynamics simulations for water were run using the TIP4P/2005 model for temperatures ranging from 250 K to 600 K. The density profile, the surface tension and the thickness of the phase interface were calculated as preliminary results. The surface tension values matched nicely with the IAPWS correlation over wide range of temperatures. As a partial result, DL_POLY Classis was successfully used for tests of the new computing cluster in our institute.