Quantum Reaction-Rate Simulations

量子反应速率模拟

• 批准号: 1801415
• 金额: --
• 依托单位: University of Cambridge
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2016
• 资助国家: 英国
• 起止时间: 2016 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-1801415
• 关键词: Quantum; Reaction; Rate; Simulations

This project will build on recent developments we have made in relating quantum rate theory to practical simulation methods via the development of a rigorous quantum transition-state theory. Initially, the student will get up to speed learning quantum and classical rate theory, and will become proficient at quantum simulation methods such as ring-polymer molecular dynamics. She will then develop a theory to investigate the extent to which ring-polymer molecular dynamics can treat barrierless reactions. The theory is likely to be based on developing a double version of quantum transition-state theory which resembles a quantum version of classical capture theory. After that, she is likely to develop methods for predicting the effects of recrossing on quantum transition-state theory rates and making a link with instanton theory. This project is likely to result in new and practical simulation methods for computing quantum effects in chemical reactions, as well as a better understanding of the quantum theory that underpins such methods. Systems treated are likely to range from gas-phase capture reactions of interest to astrophysics and atmospheric science to condensed phase proton and coupled electron-proton transfer reactions.

这个项目将建立在我们通过发展严格的量子过渡态理论将量子速率理论与实际模拟方法相联系方面的最新进展。最初，学生将快速学习量子和经典速率理论，并精通量子模拟方法，如环-聚合物分子动力学。然后，她将开发一种理论来研究环-聚合物分子动力学在多大程度上可以处理无障碍反应。该理论很可能建立在发展量子过渡态理论的双重版本的基础上，该理论类似于经典俘获理论的量子版本。在那之后，她可能会开发出预测再交叉对量子过渡态理论速率的影响的方法，并将其与瞬子理论联系起来。这个项目可能导致新的和实用的模拟方法来计算化学反应中的量子效应，以及更好地理解支撑这些方法的量子理论。所处理的系统可能范围从感兴趣的气相捕获反应到天体物理学和大气科学，再到凝聚态质子和耦合的电子-质子转移反应。