Chemical Reaction Network Theory: The Dynamics of Reactors with Complex Chemistry

通常在真实的化学反应器中， 物种通过复杂的化学网络相互作用 反应. 如此复杂的系统可能会以意想不到的方式运行 方式，导致多个稳定状态，不稳定，失控 反应，爆炸等。这项研究的目标是 创造理论，提供实践工程师和 化学家与随时可用的分析工具将被使用 （1）反应器操作复杂，但 理解化学（该理论将提供一个指示 应该引起关注的稳定性问题）， 以及（2）对化学知之甚少的反应堆的研究 (the理论将为敏感的 竞争机制之间的区别对待 实验室观察）。 私家侦探的化学反应 这一理论植根于这样一种观点，即无论领土多么广阔， 化学反应工程的体系， 微分方程的研究， 一个非常特殊的结构。 至少当动力学是质量的时候 动作，确定每个系统（直到速率恒定值） 以一种非常精确的方式， 反应，所以问一些关于 反应网络结构与 相应微分的定性性质 方程 这项赠款下的工作将包括三个新项目：（1） PI早期缺陷导向理论的统一 基于他的物种-复合体-联系理论 图（SCL图）和应用到更复杂的系统， 作为电化学反应;（2）现有的和 新发展的多相催化理论， 强调的方式，其中操作催化途径， 在多个稳态数据中， 特征性的“机械签名”;（3） 面向用户的个人计算机软件， 需要了解基本的复杂数学知识 分析.

Often in real chemical reactors, a large number of distinct species interact through an intricate network of chemical reactions. Such complex systems can behave in unexpected ways, causing multiple steady states, instabilities, runaway reactions, explosions, etc. The goal of this research is the creation of theory that provides practicing engineers and chemists with readily applicable analytical tools to be used for: (1) the operation of reactors with complex but well understood chemistry (the theory would provide an indication of the stability problems that should be a source of concern), and (2) the study of reactors with poorly understood chemistry (the theory would provide means for the sensitive discrimination between rival mechanisms put forward to account for laboratory observations). The PI's chemical reaction theory is rooted in the idea that, however vast the territory of chemical reaction engineering might seem, the systems of differential equations that present themselves for study have a very special structure. At least when the kinetics is mass action, each system is determined (up to rate constant values) in a very precise way from the underlying network of chemical reactions, and so it becomes meaningful to ask questions about the relationship between reaction network structure and qualitative properties of the corresponding differential equations. Work under this grant will consist of three new projects: (1) unification of the PI's earlier deficiency-oriented theories with newer developments based on his Species-Complex-Linkage graph (SCL Graph) and application to more complex systems such as electrochemical reactions; (2) application of existing and newly developed theory to heterogeneous catalysis with special emphasis on the way in which the operative catalytic pathway reveals itself in multiple steady state data by way of a characteristic "mechanistic signature"; and (3) development of user-oriented personal computer software which would not require knowledge of the underlying complex mathematical analysis.