摘要
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。
Group Solubility Parameter (GSP) model was studied in order to acquire an effective method for the calculation of LiquidLiquid Equilibrium (LLE). The study is based on the LLE database constructed using Delpbi language. The group solubility parameter is divided into four dimensions, representing four major intermolecular forces. The values of the parameters were determined by regression through the non-linear optimization metbod of SIMPLEX to fit to the LLE data of 548 ternary systems selected from the database. For these ternary systems, the total R. M. S. is 0.07446( mole fraction), and the total mean absolute deviations is 0.05305(mole fraction). The same calculations were also performed by using the modified UNIFAC model as a comparison. By comparison with the modified UNIFAC model, GSP model requires less adjustable parameters to achieve the same accuracy, and their values can be easily acquired.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2005年第1期33-37,共5页
Computers and Applied Chemistry
关键词
基团溶解度参数
基团贡献模型
液液相平衡
活度系数
相平衡
group solubility parameter
group contribution model
liquid-liquid equilibrium
activity coefficient
phase equilibrium
