粗粒化尺度模拟全氟烷烃的界面张力

Coarse-grained simulation of surface tension of perfluorocarbons

通过分子动力学模拟方法,采用构建的粗粒化模型,对全氟烷烃(C6F14和C9F20)的界面性质进行了模拟计算。模拟得到的体系界面密度分布能清楚地反映界面结构及分子分布情况。通过与不同温度下实验值进行了比较,模拟的界面张力与实验数据十分吻合,并呈现随温度升高而减小的趋势。研究表明:所构建的粗粒化模型能够准确描述全氟烷烃的表面张力性质。

The interfacial tension properties of perfluorocarbons,including C6F14 and C9F20,were simulated by using a new coarse-grained model.The obtained interface density distribution clearly displayed the structure of gas-liquid interface.The simulated surface tensions of perfluorocarbons were compared with the corresponding experimental data.Results showed that the simulated surface tensions agreed well with the experimental data.The surface tensions showed a decreasing trend with the temperature increasing.It was demonstrated that the proposed coarse-grained model could be used for further simulation.