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，同时对人类健康和环境具有较低的总体相关风险因素。在这个项目中，将开发一种通用的反应路径生成方法，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，以最低的清理和处置成本进行更广泛的环境友好反应。这项工作的扩展包括设计易于分离的中间体，应用于反应工程，以及纳入动力学。将开发和比较两种主要的反应路径合成方法：优化和构建(词典技术)。以前的工作证明了自动的、热力学上可行的反应簇生成的原理。这项技术将受到控制，通过聚合数学公式和计算高效的算法来提高其实用性和计算速度。同时，将继续采用反应路径的建造方法。这些技术有能力根据安全和毒性考虑为反应进行设计，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.