Environmental Source Reduction Through Reaction Pathway Synthesis

反应途径合成能够产生对环境无害的过程，对人类健康和环境的总体相关风险因素较低。在这个项目中，将开发一种通用的反应途径生成方法，作为污染预防设计工具。这种方法产生的反应途径可以通过有效利用中间体，以最小的清理和处置成本进行范围更广的无害环境的反应。工作的延伸包括易分离中间体的设计，反应工程的应用，以及动力学的结合。将发展和比较两种主要的反应途径合成方法：优化和构建（词典编纂技术）。先前的工作证明了自动，热力学上可行的反应簇生成原理。该技术将通过聚合数学公式和计算效率高的算法来改进其效用和计算速度。同时，将探讨反应途径的构造方法。这些技术有能力根据安全性和毒性考虑来设计反应，明确地将风险信息纳入设计程序。

Reaction pathways synthesis has the ability to produce environmentally benign processes with a lower overall associated risk factor both for human health and environment. In this project a versatile reaction pathway generation method will be developed for use as a pollution prevention design tool. The reaction pathways generated by this method may allow a wider range of environmentally benign reactions to be carried out at minimal cleanup and disposal costs through efficient use of intermediates. Extnesions of the work include design for easily separable intermediates, applications to reaction engineering, and incorporation of kinetics. Two major approaches to reaction pathway synthesis will be developed and compared: optimization and construction (lexicographic technique). Previous work demonstrated the pronciple of automatic, thermodynamically feasible, reaction cluster generation. This technique will be reined to improve its utility and computational speed through an aggregate mathematical formulation and a computationally efficient algorighm. In parallel the construction approach to reaction pathways will be pursued. These technqiues have the power to design for reactions based on safety and toxicity considerations, explicitly incorporating risk informaiton into design procedure.