复杂反应的代数分析建模方法

反应器的设计通常只能以实验室实验数据或者经验规则作为标准，特别是对于复杂的化学反应。由于缺少一个合适的模型进行模拟、预测，很难确定该反应系统的最优条件，导致生产成本增高或者理想产物产量降低。为实现反应系统的优化，需要建立一个能够准确模拟、预测反应系统的模型。介绍了一种确定可行反应网络的代数分析建模方法，从原子层面出发探究复杂反应中所涉及的物质之间的关系，基于原子矩阵的转换寻找所有可行的反应步骤，建立可行的反应网络。通过Aspen Plus建立反应模型，模拟分析选择最适合的复杂反应系统的模型。分析结果与模型指导下的实验相结合，可达到对复杂反应系统进行优化设计、模拟预测乃至控制反应进行方向的目的。根据该建模方法对煤汽化反应系统进行了优化。

Algebraic analysis modeling method for complex reactions

In chemical production design, reactors are usually designed only based on experimental data and practical experience, especially in the case of complicated chemical reaction. Due to the absence of an effective model that simulates and predicts the behavior of the reaction systems, the systems are often not operated under optimal conditions, resulting in an increase in costs or a decrease in desired reaction product. Therefore, a model is needed to optimize the system. Starting from atomic scope, this paper will use an algebraic analysis modeling method to explore the relation among components in complicated chemical reaction, seek all possible reaction steps, and establish plausible reaction network. Specifically, the reaction model will be developed using Aspen, and the best approximation that describes the complicated chemical reaction will be analyzed and chosen. In conjunction with the model and its implication, it will allow optimization of the design and even control over the direction of the reaction. In this paper, coal gasification reaction will be optimized by this method.