用统计物理团展开理论计算TBP、DBP与溶剂二元体系的活度系数

CALCULATION OF THE ACTIVITY COEFFICIENT OF TWO COMPONENT SYSTEM (TBP, DBP AND SOLVENT) BY THE CLUSTER EXPANSION METHOD

摘要: 本文用硬球加上固有电偶极矩的分子模型,应用团展开理论的Percus-Yevick方程的解,计算了在温度20℃时,磷酸三丁酯(TBP)与磷酸二丁酯(DBP)溶解于CHCl_3,C_6H_6,CCl_4,n-C_7H_(16)中时溶剂的活度系数。当TBP及DBP的克分子分数小于0.5时,计算结果与实验结果比较符合。

Abstract: The activity coefficients of the solvents CHC13, C 6H 6, CC14, n-C 7H16 (in TBP and DBP solutions) were calculated by the P-Y equation of the cluster expansion method, the solute molecules being treated as electric dipoles with hard spherical cores. Pretty good agreement between calculated and experimental values is obtained for solutions of concentrations less than 0.5 mole fraction.