微扰理论的应用研究(Ⅱ)——水-正丁醇-MX三元体系液液平衡的计算

APPLICATION OF PERTURBATION THEORY(Ⅱ) CALCULATION OF LIQUID-LIQUID EQUILIBRIA FOR TERNARY SYSTEMS——H_2O-nC_4H_9OH-MX

在本文(Ⅰ)报基础上,应用微扰理论导出了带电离子流体混合物的过量Helmholty自由能计算公式.该公式考虑了体系中溶质—溶剂、溶剂—溶剂和溶质—溶质间所有作用能(包括分子色散能、排斥能、偶极定向能、诱导能、离子静电能、离子偶极能).计算了在25℃下3个加盐混合溶剂体系[H_2O-nC_4H_9OH-MX(NaCl、KCl、KBr)]液液平衡中溶剂的活度系数,并与实验值进行了比较.

Based on paper ( I ), the formulas of Helmholtz free energy for fluid mixtures with charged ions and polar molecules are deduced. All kinds of interaction energies between solute-solvent, solvent-solvent and solute-solute are considered (including dispersion, repulsion, dipole-dipole, dipole-induced dipole, ion-ion and ion-dipole energies). The activity coefficients of solvents in LLE for three salt-containing mixed-solvent ternary systems [H2O-nC4H9OH-MX (MX = NaCl, KCl and KBr)] at 25℃ are calculated asd compared with experimental data.