【摘要】 使用二中心LJ分子嵌入沿轴偶极矩(2CLJD)的分子模型,对新型制冷剂R134a的PVT性质进行了分子动力学(MD)模拟,并与实验数据进行了对比,结果表明通过合理地选择势能参数,利用2CLJD模型预测氟利昂类制冷剂的热物理性质是可行的。更多还原

【Abstract】 The PVT properties of R134a were investigated with molecular dynamics simulation using the 2CLJD potential model. The results could accord with experimental data well in a broad spectrum. It was shown that the thermodynamical properties of R134a can be predicted using the 2CLJD model by choosing the parameters rationally.更多还原