三元物系液-液平衡计算的Fsolve算法(英文)  

Fsolve algorithm for liquid-liquid equilibria calculation of ternary system

作　　者：彭昌荣[1] 刘期凤[1] 

机构地区：[1]西华大学理化学院,四川成都610039

出　　处：《计算机与应用化学》2008年第6期663-667,共5页Computers and Applied Chemistry

摘　　要：本文基于MATLAB优化工具箱中的fsolve算法,提出了一种计算三元物系液—液平衡数据的新方法.应用该方法预测了水(1)+醋酸(2)+氯仿(3)物系在298 K,308 K和318 K的液—液平衡数据,并将298K的液—液平衡数据与文献数据进行了比较,它们非常一致.在本论文中,应用UNIFAC液—液平衡模型,采用H_2O,CH_3,COOH和CHCl_3基团相互作用参数计算该物系共轭相中各组分的活度系数,获得了多组结点数据及相的比率.各温度下计算结果显示:各三元液—液相平衡模型约束方程的剩余均接近于零向量,数量级在10^(-4)以下.Other-Tobias关联得到线性相关系数分别是0.9863,0.9939和0.9976.总之,本算法的可靠性,稳定性适用于计算三元液—液相平衡,计算实例所得结果经过检验是正确的.Based on fsolve algorithm in MATLAB optimization toolbox, a new calculation method for liquid-liquid equilibrium （LLE） computation of ternary system was presented in this paper. As an example, the LLE data for water＋acetic acid＋chloroform ternary system at 298 K, 308 K and 318 K had been predicted and the data at 298 K were in good agreement with the document data. In this work, the UNIFAC LLE model were used to predict the activity coefficient of the components in conjugate phases in the system by using the interaction parameters between H2O, CH3, COOH and CHCl3 functional groups, and the tie-line data and also the phase ratios were obtained simultaneously and the residual of every LLE model constraining equation, which was below 10^-4, was close to vector zero. The reliability of calculation results at each temperature was satisfactorily ascertained by Other and Tobias method and the linear correlation coefficients were 0.9863, 0.9939 and 0.9976, respectively. In summary, the reliability, stability of this algorithm is suitable for ternary LLE calculation and the results available are considered to be correct.

关 键 词：fsolve算法 液-液平衡 水 醋酸 氯仿 UNIFAC液-液平衡模型 

分 类 号：TQ028.32[化学工程]