Calculation of Complex Chemical Equilibrium Using Optimization Package Ipopt

IF 0.9 Q4 THERMODYNAMICS

International Journal of Thermodynamics Pub Date : 2023-10-23 DOI:10.5541/ijot.1317496

Gleb BELOV, N. M. ARİSTOVA

引用次数: 0

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.

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用优化包Ipopt计算复杂化学平衡

提出了一种利用开源优化包Ipopt和开源优化包JuMP计算复杂化学平衡的方法。给出了用开放源代码的Julia编程语言编写的计算多组分非均相热力学系统的平衡组成和性质的两个程序的代码。测试计算结果表明，该代码具有良好的性能和较高的计算速度。由于代码的紧凑性和简单性，它可以很容易地集成到其他应用程序中，或者与更复杂的模型结合使用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Thermodynamics THERMODYNAMICS-

CiteScore

1.50

自引率

12.50%

发文量

期刊介绍： The purpose and scope of the International Journal of Thermodynamics is · to provide a forum for the publication of original theoretical and applied work in the field of thermodynamics as it relates to systems, states, processes, and both non-equilibrium and equilibrium phenomena at all temporal and spatial scales. · to provide a multidisciplinary and international platform for the dissemination to academia and industry of both scientific and engineering contributions, which touch upon a broad class of disciplines that are foundationally linked to thermodynamics and the methods and analyses derived there from. · to assess how both the first and particularly the second laws of thermodynamics touch upon these disciplines. · to highlight innovative & pioneer research in the field of thermodynamics in the following subjects (but not limited to the following, novel research in new areas are strongly suggested): o Entropy in thermodynamics and information theory. o Thermodynamics in process intensification. o Biothermodynamics (topics such as self-organization far from equilibrium etc.) o Thermodynamics of nonadditive systems. o Nonequilibrium thermal complex systems. o Sustainable design and thermodynamics. o Engineering thermodynamics. o Energy.