Molecular modeling of vapor-liquid equilibrium properties of HFC-161 and its mixture HFC-161+HFO-1234yf
Molecular modeling of vapor-liquid equilibrium properties of HFC-161 and its mixture HFC-161+HFO-1234yf
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DOI：
10.1016/j.molliq.2020.112896
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发表时间：
2020-05
影响因子：
6
通讯作者：
N. Zhang;P. Hu;L. Chen;Liang-Hui Zhi
中科院分区：
文献类型：
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作者：
N. Zhang;P. Hu;L. Chen;Liang-Hui Zhi
分子模拟是获得可靠热物理性质的重要方法，但替代制冷剂的力场很少。本文在琥珀力场的框架下开发了氟乙烷（HFC-161）的全原子力场。 HFC-161 的力场是通过从头计算、吉布斯系综蒙特卡罗模拟以及与实验数据的比较相结合得出的。然后将该力场应用于纯HFC-161热物性的计算。结果发现，在263.15K~363.15K温度范围内，液相和气相的蒸气压、饱和密度的平均绝对相对偏差分别为1.37%、3.87%和1.86%。临界温度、临界压力和临界密度的偏差分别为0.40%、1.86%和1.47%。该力场还用于计算 HFC-161+HFO-1234yf 混合物的汽液平衡特性。在这项工作中，通过吉布斯系综蒙特卡罗模拟计算了纯 HFC-161 及其二元混合物的气液平衡特性。计算结果与现有实验数据吻合良好。由于计算结果与实验结果吻合良好，因此可以验证所提出的力场模型的预测能力。
Molecular simulation is an important method to acquire reliable thermophysical properties, but there are few force fields for alternative refrigerants. In this paper, an all-atom force field for ethyl fluoride (HFC-161) has been developed in the framework of the Amber force field. This force field for HFC-161 was derived from a combination of ab initio calculations, Gibbs ensemble Monte Carlo simulations and comparisons to experimental data. And then the force field was applied to the calculation of thermophysical properties of pure HFC-161. It was found that over the temperature range of 263.15 K to 363.15 K the average absolute relative deviations of vapor pressure, saturated densities in liquid and vapor phases were 1.37%, 3.87% and 1.86%, respectively. The deviations in critical temperature, critical pressure and critical density were 0.40%, 1.86% and 1.47%, respectively. This force field was also used to calculate the vapor-liquid equilibrium properties of the mixture of HFC-161 + HFO-1234yf. In this work, the vapor-liquid equilibrium properties of pure HFC-161 and its binary mixture were calculated via the Gibbs ensemble Monte Carlo simulations. Calculated results showed a good agreement with available experimental data. Since the calculated results were in good agreement with the experimental results, the predictive ability of the proposed force field model can be verified.