非理想多相共存体系的平衡计算

Equilibrium Computation of Multiphase Non-ideal System

对于给定温度和压力的系统,平衡状态时其吉布斯自由能最小。根据热力学基本关系式,在多组分体系中元素和电荷守恒的限制条件下,最小化吉布斯函数,通过SQP方法来求解此有约束的优化问题,通过迭代法求解反应后的温度。该方法可用于复杂的非理想、多相流体、电解液或非电解液混合物的相平衡计算,平衡计算结果包括温度、密度、组分浓度等。对于某新型热动力系统中使用的一种含铝火药,应用本文方法,获得了化学平衡计算结果。

For a system at a given temperature and pressure,the Gibbs potential function reaches a minimum value in an equilibrium state.According to this principle and the fundamental relations, the necessary thermodynamic foundations describing the equilibrium state of a system are provided. The minimization of the Gibbs potential function,subject to element and charge conservation constraints,is viewed as a nonlinear constrained optimization problem and solved by the method of SQP(Sequential Quadratic Programming). The mixture temperature is solved by iteration. The method can calculate the complex chemical equilibrium of nonideal,multiphase,electrolytic or nonelectrolytic mixtures. Equilibrium results include temperature,density,and species concentrations as a function of mixture fraction.The method is applied to the equilibrium of Al/NaClO4 mixture.