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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (8): 1415-1418. 上一篇    下一篇

研究论文

一种判断电化学/化学反应体系热力学自洽性的新方法

邓兆祥;林祥钦;童中华   

  1. 中国科学技术大学化学系,合肥(230026)
  • 发布日期:2002-08-15

A New Algorithm for Judgment of the Thermodynamic Self-Consistency of an Electrochemical/Chemical Reactions System

Deng Zhaoxiang;Lin Xiangqin;Tong Zhonghua   

  1. Department of Chemistry, University of Science and Technology of China,Hefei(230026)
  • Published:2002-08-15

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被引次数

2 | 1

介绍了一种判断电化学/化学反应体系热力学自洽性的新方法-“秩法”。结合 实际例子描述了该方法的原理、计算步骤。该方法充分利用矩阵“秩”的概念，由 反应系数矩阵的“秩”直接判断出其中的独立组分数，并且仅当寻找到依赖反应时 才需对有关方程进行求解。因此，“秩法”概念上清晰、直观，且由于可以直接调 用矩阵变换的子程序，程序实现也极为容易。该方法对于电化学、化学及化工反应 过程的模拟将非常有意义。

关键词: 热力学, 自洽场, 电化学

A new algorithm, which is called "rank method", for the judgment of the thermodynamic self-consistency of an electrochemical/chemical reactions system has been developed. The theory and computation procedures were described in detail, and a calculation example was given. This algorithm employs the rank of the reaction coefficient matrix to directly judge the number of independent reactions, and only when a dependent reaction is found it is necessary to solve the corresponding equations. Therefore, this "rank method" is conceptually and technically more simple and straightforward. In addition, since subroutines for matrix manipulation could be called directly, the corresponding programming is especially easy. This method would find applications in the areas of electrochemistry, chemistry and chemical engineering.

Key words: THERMODYNAMICS, SELF-CONSISTENT FIELD, ELECTROCHEMISTRY

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