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分子模拟在预测制冷剂流体热物性方面的应用发展至今已有三种方法:分子动力学(MD)和蒙特卡罗(MC)和基于量子化学的COSMO-RS法。分子模拟方法计算物质的热物性仅依赖于物质的分子性质,因而可先于试验预测其热物性质,尤其可方便地解决混合物质的热物性计算,是预测制冷工质热物性的一种精确、有效的方法。本文综合论述了采用分子模拟方法对已知、未知制冷纯工质、混合工质的汽液相平衡时饱和蒸汽压、密度、焓等参数的模拟结果。模拟结果证明,分子模拟的结果与Refprop 8.0或实验值相比较,最大相对误差在20%以内,基本能满足工程需要,因此可以用来预测制冷剂流体的热物性。
Molecular simulation has been used to predict the thermophysical properties of refrigerant fluids. Three methods have been developed so far: molecular dynamics (MD) and Monte Carlo (MC) and COSMO-RS based on quantum chemistry. Molecular simulation method to calculate the thermal properties of matter depends only on the molecular nature of the material, which can be tested prior to the test of its thermal properties, in particular, can easily solve the calculation of thermal properties of mixed materials is to predict the thermal properties of refrigerant a precise ,effective method. In this paper, the simulation results of the parameters of saturated vapor pressure, density and enthalpy at the vapor-liquid equilibrium of the known and unknown refrigerant working medium and the mixed working medium by molecular simulation are discussed in detail. The simulation results show that the results of molecular simulation compared with Refprop 8.0 or experimental data show that the maximum relative error is less than 20% and can basically meet the engineering requirements. Therefore, it can be used to predict the thermophysical properties of refrigerant fluid.