多元多相化学反应平衡组成的计算

THE CALCULATION OF EQU(?)L(?) BRIUM COMPOSITION IN MULTICOMPONENT AND MULTIPHASE CHEMICAL REACTION SYSTEM

本文讨论了用非化学计量法计算多元多相体系化学反应平衡组成问题时的优点,并用此法编制成计算多元多相体系化学反应平衡的通用程序,此程序可以解决由气体物质、凝聚相物质及熔体相组成的体系内各组分在平衡时化学组成问题,对于冶金、热处理、无机化学工业等都具有普遍应用意义。应用本程序对一些工业实例进行了计算,其结果与联邦德国阿亨工业大学的无机热化学数据库、中国科学院化工冶金研究所无机热化学数据库及加拿大 FACT 热力学数据库的计算结果相吻合。

In the paper we discussed nonstoichiometric algorithms and stoichiometric algorithms for the cal- culation of multicomponent and multiphase chemical equilibrium.The nonstoichiometric algorithms has the advantage of high calculation speed.It is no use for nonstoichiometric algorithms determining the independent reactions and sortting the independent variables.The initial values of composition are se- lected arbitrarily.On the basis of these reasons mentioned above nonstoichonetric algorithms is chosen in our computer program.In the case of treating muliphase system,nonstoichiometric algorithms de- veloped by W.R.Smith s chosen to avoid the difficulty of numerical singularities when solving a set of linear equations.The paper introduced construction and principle of the program.