Quantum Reaction-Rate Simulations

Lead Research Organisation: University of Cambridge
Department Name: Chemistry

Abstract

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.

Publications

10 25 50

Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/N509620/1 30/09/2016 29/09/2022
1801415 Studentship EP/N509620/1 30/09/2016 29/09/2019 Eszter Pos
 
Description Trinity College External Research Studentship
Amount £42,000 (GBP)
Organisation Trinity College 
Sector Academic/University
Country Canada
Start 08/2016 
End 09/2019