Calculation of Complex Chemical Equilibrium Using Optimization Package Ipopt

Abstract

An approach to the calculation of complex chemical equilibrium using the open-source optimization package Ipopt and the open-source package JuMP is proposed. The code of two procedures written in the open-source Julia programming language for calculating the equilibrium composition and properties of multicomponent heterogeneous thermodynamic systems is presented. The results of the test calculations showed a good performance of the code and a relatively high speed of calculations. Due to the compactness and simplicity of the code, it can be easily integrated into other applications, or used in combination with more complex models.