本文利用分子动力学模拟算法研究制冷剂替代物的气液相平衡性质.通过将制冷剂替代物作为极性的2CLJ流体处理,建立了针对它们的2CLJD势能模型.利用NPT+Test Particle算法对五种制冷剂替代物(HFC-152a,HFC-143a,HFC-134a,HCFC-142b和HFC-227ea)的气液相平衡性质进行了计算,同时验证了计算结果的热力学一致性.模拟结果与NIST的REFPROP数据库的最大相对偏差在2%以内.
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