多元多相体系化学平衡组成的计算

The Calculation of Equilibrium Composition in Multicomponent and Multiphase Chemical Reaction System

  • 摘要: 本文从用计算机代替人工计算多元多相复杂体系化学平衡问题出发,对应用于计算机的Brinkley法,Vcs法及White法作了讨论和比较。指出White法在计算机上实现解决计算多元多相体系化学平衡问题的优点。并介绍了用White法编制的计算多元多相体系化学反应平衡的计算机应用程序的结构及基本工作原理。列出考题。其计算结果与位于联邦德国阿亨大学的冶金热力学数据库、中国科学院化工冶金研究所的无机热化学数据库的计算结果相一致。

     

    Abstract: In this paper we discussed Brinkley's method, YCS's method and White's method for the calculation of multicomponent and multiphase chemical equilibr ium.White's method has the advantage of high calculation speed.It is no use for White's method determining the independent reactions and to sort the independent variables.The initial values of composition are selected arbitrarily. On the basis of these reasons mentioned above White's method is chosen in our compu ter program.In the case of treating multiphase system, White's method developed by W.R.Smith is chosen to avoid the difficulty of numercial singularities when solving a set of linear equations. The paper introduced construction and principle of the program.The calculated results are conformed with the results that calculated by the database of Theoretical Metallurgical Institute of Rhein-isch Westfalische Techisvhe Hochschule Archen West Germany and the Inorganic Thermochemistry Database of the Institute of chemical Metallurgy Academia Sinica.

     

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