ESR 5: Multi-scale modelling of MLD mechanism (Work Package 1)

Short description of the project

This project aims to develop tools to elucidate the main mechanistic questions in MLD through coupling quantum mechanical calculations of reactivity with molecular mechanics simulations of polymer structure.

Host institute: Tyndall National Institute

Daily supervisor: Dr. Simon Elliott, Tyndall National Institute
External supervisor: Prof. Maarit Karppinen, Aalto University

Planned secondments:
Aalto University, University of Helsinki, ASM Microchemistry

For more information: contact Dr. Simon Elliott.