分子動力学法によるエチレンの表面張力の計算

抄録

HFO refrigerants are attracting worldwide attentions as the alternative Low global warming potential (GWP) refrigerants to reduce environmental impacts. The physical property data of the candidate refrigerants are important to evaluate heat pump system performance. In particular, the surface tension is the one of the dominant parameters that affects the heat transfer during phase change. In this study, we performed molecular dynamics (MD) simulations using the Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA) force field to calculate the surface tension of ethylene which is the base of HFO refrigerants. The mean absolute percentage error (MAPE) between simulated surface tension and REFPROP v9.1 data is 17.0% in the calculated temperature range. The relation between vapor pressure and surface tension, or vapor density and surface tension are in good agreement with REFPROP v9.1 data. The MAPE are 6.7% and 6.6%, respectively.