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以汽液平衡实验数据或以基于UNIFAC模型计算获得的汽液平衡数据为基础,采用非线性最小二乘法与数值计算的方法相结合计算VanLaar常数,对计算的过程和方法进行了详细的分析,并利用计算得到的VanLaar常数对20余个二元混合物进行模拟计算,其中包含了恒温和恒压条件下的数据计算,也包含了不同温度和不同压力条件下的汽液平衡数据计算,并应用计算结果进行验算,与相应的实验结果或通过UNIFAC模型计算获得的结果进行对比,计算所获得数据与实验数据相比,平均误差小于3%。同时,对不同的物系进行误差分析,非理想物系和强极性物系的误差较大,一般物系的平均误差小于1%,并使用计算获得的VanLaar常数进行汽液平衡曲线模拟,与实际汽液平衡曲线对比,效果理想。结果表明,采用非线性最小二乘法结合数值计算方法获得的VanLaar常数误差较小,可用于相关汽液平衡的模拟和计算。
Based on the vapor-liquid equilibrium experimental data or the vapor-liquid equilibrium data obtained from the UNIFAC model, the VanLaar constant is calculated by using the method of nonlinear least squares and numerical calculation. The calculation process and method are analyzed in detail. The calculated VanLaar constants were used to simulate more than 20 binary mixtures, which included the data calculation under constant temperature and constant pressure and the vapor-liquid equilibrium data under different temperature and pressure conditions. The calculated results are compared with the corresponding experimental results or the results obtained by the UNIFAC model calculation. The calculated average error is less than 3% compared with the experimental data. At the same time, the errors of different objects are analyzed. The errors of non-ideal objects and strongly polar objects are larger. The average error of common objects is less than 1%. The calculated VanLaar constant is used to simulate the vapor-liquid equilibrium curve, Compared with the actual vapor-liquid equilibrium curve, the effect is ideal. The results show that the VanLaar constant error obtained by using nonlinear least square method and numerical calculation method is small and can be used in the simulation and calculation of the related vapor-liquid equilibrium.