Environmental Source Reduction Through Reaction Pathway Synthesis

通过反应途径合成减少环境源

• 批准号: 9876489
• 负责人: Vasilios Manousiouthakis
• 金额: $ 27.24万
• 依托单位: University of California-Los Angeles
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-07-15 至 2003-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9876489&HistoricalAwards=false
• 关键词: Environmental; Source; Reduction; Through; Reaction

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.

反应途径合成有能力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系数较低。 在本项目中，将开发一种通用的反应途径生成方法，用作污染预防设计工具。 通过这种方法产生的反应途径可以允许通过有效使用中间体以最小的清洁和处置成本进行更广泛的环境友好反应。 延伸的工作包括设计容易分离的中间体，应用到反应工程，并纳入动力学。 将开发并比较反应途径合成的两种主要方法：优化和构建（词典技术）。 以前的工作证明了自动的，化学上可行的，反应簇生成的原理。 该技术将通过聚合数学公式和计算效率高的算法来控制，以提高其实用性和计算速度。 与此同时，将追求反应途径的构建方法。 这些技术有能力根据安全性和毒性考虑设计反应，明确将风险信息纳入设计程序。