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从理论上研究在盐水溶解平衡计算中,自由能最小化法与溶度积法的关系,并比较两种计算方法,二者计算结果完全一致。对于低四元的体系,溶度积法较为方便,而对更高元的体系,自由能最小化法有其优越之处。计算中,采用合适的算法至关重要。一维搜索法、插值法、多项式拟合求解法、坐标轮换法、MatLab求解最优化问题的函数等,均可以顺利实现盐—水溶解平衡的体系自由能最小化计算;对于溶度积法,二分法、弦截法、优选法、牛顿法、最速下降法、抛物线法及MatLab求解联立方程问题的函数等都很有效。
The relationship between the free energy minimization method and the solubility product method was studied theoretically in the salt water solution equilibrium calculation. The two methods were compared, and the calculated results were in good agreement with each other. For the low quaternary system, the solubility product method is more convenient, but for the higher meta-system, the free energy minimization method has its advantages. Calculations, the use of suitable algorithms is crucial. One-dimensional search method, interpolation method, polynomial fitting solution method, coordinate rotation method, MatLab function to solve the optimization problem can all be used to minimize the free energy of salt-water equilibrium. For the solubility product method, The dichotomy, chord-cut method, preference method, Newton’s method, steepest descent method, parabola method, and MatLab’s function to solve simultaneous equations are very effective.