HFC-227ea热力学物性的分子动力学模拟  

Molecular dynamics simulation of the thermodynamic properties of HFC-227ea

作　　者：史琳[1] 王文[1] 王鑫[1] 

机构地区：[1]清华大学热能工程系,北京100084

出　　处：《清华大学学报（自然科学版）》2002年第10期1347-1349,共3页Journal of Tsinghua University(Science and Technology)

基　　金：国家自然科学基金资助项目( 5970 6 0 12 )

摘　　要：利用分子动力学模拟算法研究了七氟丙烷 (HF C-2 2 7ea)的热力学物性。通过将 HFC-2 2 7ea作为极性的两质点 L ennard-Jones流体处理建立了相应的势能模型。利用等温等压系综 +测试粒子 (NPT+ Test Particle)算法对 HF C-2 2 7ea的气液相平衡性质、过冷液和过热蒸气性质进行了模拟。模拟结果与美国国家标准研究所 (NIST)的数据库的最大相对偏差分别在 1.3 % (单相区 )和 1.6% (气液平衡区 )以内 。The thermodynamicpropertiesof1,1,1,2,3,3,3 heptafluoropropane (HFC 227ea) were studied using a molecular dynamics simulation with a 2CLJ (two center Lennard Jones) fluid model and a two center Lennard Jones dipolar potential model. The NPT (isothermal and isotonic system) was used with the Test Particle method in the molecular dynamics simulation of the vapor liquid equilibrium data of the alternative refrigerant HFC 227ea. The thermodynamic properties of the compressed liquid and superheated vapor of HFC 227ea were also simulated. The maximum relative deviations between the data predicted by the molecular dynamics simulation and data from the refrigerant property database of NIST (National Institutes of Standards and Technology) were less than 1.3% for the single phase date and less than 1.6% for the vapor liquid equilibrium data. The results show that this molecular dynamics simulation method can successfully predict the properties of HFC 227ea.

关 键 词：热力学物性 分子动力学模拟 HFC-227EA 七氟丙烷 两质点极性势能模型 制冷剂 气液相平衡 

分 类 号：TB612[一般工业技术—制冷工程]