OR Practice - Solving Complex Chemical Equilibria Using a Geometric-Programming Based Technique
OR Practice - Solving Complex Chemical Equilibria Using a Geometric-Programming Based Technique
复制标题
OR 实践 - 使用基于几何规划的技术求解复杂的化学平衡
作者：
T. W. Wall;D. Greening;G. Woolsey
确定化学体系平衡态的组成是科学和工程许多领域中的一个重要问题。对于复杂的平衡，需要使用数字计算机。化学家经常发现使用当前的计算机代码是一种低效和令人沮丧的经历。本文提出一种求解化学平衡问题的全局收敛算法。这种算法既有效又易于使用，现在被化学家成功地应用于重要问题。它是基于应用几何规划原理来解决非线性方程组。虽然以从业者可以快速理解的形式呈现，但该方法在数学上是严格的。开发并广泛测试了不需要熟悉方法细节的计算机程序。这些程序可用作一般研究工具，用于研究化学以外领域的非线性方程的解。
Determining the composition of a chemical system at equilibrium is an important problem that arises in many fields of science and engineering. For complex equilibria, the use of a digital computer is required. The chemist often finds the use of current computer codes an inefficient and frustrating experience. This paper presents a globally convergent algorithm for the solution of chemical equilibrium problems. This algorithm has been made both efficient and easy to use and is now employed successfully by chemists on important problems. It is based on the application of geometric programming principles to solve systems of nonlinear equations. Although presented in a form that can be quickly understood by the practitioner, the methodology is mathematically rigorous. Computer programs that require no familiarity with the details of the methodology were developed and extensively tested. These programs can be used as general research tools for investigating the solution of nonlinear equations in areas other than chemistry.