Promoting new reaction pathways with nonequilibrium flow

该项目旨在发展对液体中流动诱导的物理和化学反应的基本分子水平的理解。非平衡分子动力学模拟将被用来深入了解在剪切下促进反应的机制，以及这些机制如何与分子结构和流体组成有关。还将开发和测试用于确定非平衡体系中反应速率常数的新的关系式。预计这些知识将提高控制和促进反应的能力。这对许多技术的进步具有重要意义，从开发新的合成途径和产品，到设计能够承受极端应变率的润滑剂。

This project aims to develop a fundamental molecular level understanding of flow-induced physical and chemical reactions in liquids. Nonequilibrium molecular dynamics simulations will be used to gain insight into the mechanisms that promote reactions under shear, and how these are related to molecular structure and fluid composition. New relationships for determination of rate constants of reactions in nonequilibrium systems will also be developed and tested. It is expected that this knowledge will enhance the capacity to control and promote reactions. This is significant for advancement of many technologies, from development of new synthetic pathways and products, to design of lubricants that can withstand extreme strain rates.