A methodology for solving chemical equilibrium systems
A methodology for solving chemical equilibrium systems
复制标题
DOI：
10.1016/0096-3003(87)90076-2
复制
发表时间：
1987-06
影响因子：
4
通讯作者：
K. Meintjes;A. Morgan
中科院分区：
文献类型：
--
作者：
K. Meintjes;A. Morgan
本文介绍了一种求解化学平衡体系的方法。该方法是特别适合当许多系统具有相同的结构，必须快速解决，如在有限差分模型的流体流动和燃烧。该方法的特点是确定这样的系统的“规范形式”，并利用这种规范形式的影响初步的代数减少。然后，数值缩放和迭代求解技术。同伦延拓法和牛顿法的一种变体都是有效的求解方法。这种方法是一个显着的进步，以前的方法来解决化学平衡系统。迄今为止，解决此类系统的问题一直被认为是具有挑战性的;解决方案的技术往往强调个案分析和击中或错过的数值方法。我们表明，这个问题可以通过一个统一的方法，快速，可靠地解决。
This paper describes a methodology for solving chemical equilibrium systems. The methodology is especially appropriate when many systems with the same structure must be solved quickly, as in finite-difference models of fluid flow and combustion. The approach features identifying a “canonical form” for such systems and exploiting this canonical form to effect a preliminary algebraic reduction. Then numerical scaling and iterative solution techniques are evoked. Both homotopy continuation and a variant of Newton's method are effective solution methods. This methodology is a significant advance over previous approaches to solving chemical equilibrium systems. The problem of solving such systems has heretofore been regarded as challenging; solution techniques have tended to emphasize case-by-case analyses and hit-or-miss numerical methods. We show that the problem can be solved by a unified approach, quickly and reliably.