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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 ,表明该模拟方法已可用于物性的预测和工程实际
The thermodynamic properties of heptafluoropropane (HF C-2 2 7ea) have been studied using molecular dynamics simulation. The corresponding potential energy model was established by treating Lennard-Jones fluid with HFC-2 2 7ea as a polar two-particle point. The gas-liquid equilibrium properties, supercooled liquid and superheated vapor properties of HF C-2 2 7ea were simulated using the NPT + Test Particle algorithm. The maximum relative deviation between the simulation results and the data from the National Institute of Standards (NIST) database was within 1.3% (single phase zone) and 1.6% (gas-liquid equilibrium zone) respectively, indicating that the simulation method has been used to predict physical properties and engineering practice