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为得到一种简便可靠的计算液液平衡的新方法,利用Delphi语言构建了液液平衡数据库,以此为基础对基团溶解度参数模型(GSP模型)进行了研究采用的基团溶解度参数具有4维,分别表征基团间4种主要的相互作用、通过建立液液平衡算法,并采用非线性优化方法SIMPLEX作为优化方法,对548个三元体系液液平衡数据进行回归得到模型参数的具体数值(?)对于这些体系,GSP模型计算的平均R.M.S.为0.07446(mol),计算总体摩尔浓度分数的绝对误差为0.05305(mol)。采用改进的UNIFAC模型进行了同样的关联计算以进行比较。结果表明,对应所收集的平衡数据,GSP模型可以达到与改进的UNIFAC模型同样的关联计算精度,而所需要的参数更少,参数值也更容易得到。
In order to obtain a simple and reliable new method to calculate the liquid-liquid equilibrium, a liquid-liquid equilibrium database was constructed based on the Delphi language. Based on this, the group solubility parameter model (GSP model) Dimensional, representing the four main interactions among the groups. By establishing the liquid-liquid equilibrium algorithm and adopting the nonlinear optimization method SIMPLEX as the optimization method, the liquid-liquid equilibrium data of 548 ternary systems are regressed to obtain the specific values of the model parameters (?) For these systems, the average RMS calculated by the GSP model is 0.07446 (mol) and the absolute error of the calculated total molar concentration is 0.05305 (mol). The same correlation calculation was made for comparison with the improved UNIFAC model. The results show that corresponding to the balance data collected, the GSP model can achieve the same correlation calculation accuracy as the improved UNIFAC model, and requires fewer parameters and easier parameter values.