| 摘要: |
| 建立了一种混合电解质溶液相平衡计算的混合整数非线性规划模型，并提出用遗传算法求解。首先基于Gibbs自由能最小化原理，通过对液相、固相析出盐种类编码的处理，建立了电解质体系相平衡计算模型，将相平衡计算问题转化为有约束的最优化问题；其次用遗传算法求解，通过对优化变量采取动态边界的可行域编码方法和序贯收敛技术保证了算法的有效实施，可实现固液平衡计算并得到析出的晶体数、盐的种类、固体的量以及液相组成；最后对多种体系进行了计算，结果表明此方法可行有效。 |
| 关键词: 电解质 相平衡 固液平衡 混合整数非线性规划 遗传算法 |
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| 基金项目:国家自然科学基金资助项目（20376078） |
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| Study on calculation of phase equilibrium in mixed aqueous electrolyte solutions |
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| Abstract: |
| A mixed-integer non linear programming (MINLP) model is established for computing phase equilibrium in mixed aqueous electrolyte solutions and a genetic algorithm (GA) is proposed to solve the model. Firstly, based on minimization of Gibbs free energy, the model is established by using a coding method for liquid and crystal salts, and the computation of multiphase equilibrium is transformed into constrained minimization problem. Secondly，the minimization problem is solved by GA, a dynamic coding method that can limit the bounds of optimized variables within their feasible regions and sequential search technique is applied in carrying out the GA, and the outputting results can be obtained, such as the number and the kind of crystal, the quantity of solid and liquid molality. Finally, several different systems are taken as examples, and the calculated results show that the presented method is efficient for such problems. |
| Key words: electrolyte phase equilibrium solid-liquid equilibrium MINLP genetic algorithm |
