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多元多相體系化學平衡組成的計算

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

  • 摘要: 本文從用計算機代替人工計算多元多相復雜體系化學平衡問題出發,對應用于計算機的Brinkley法,Vcs法及White法作了討論和比較。指出White法在計算機上實現解決計算多元多相體系化學平衡問題的優點。并介紹了用White法編制的計算多元多相體系化學反應平衡的計算機應用程序的結構及基本工作原理。列出考題。其計算結果與位于聯邦德國阿亨大學的冶金熱力學數據庫、中國科學院化工冶金研究所的無機熱化學數據庫的計算結果相一致。

     

    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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