This is a project which is currently making use of HPC facilities at Newcastle University. It is active.
For further information about this project, please contact:
The project will conduct simulations of chemical degradation of anion exchange membranes in order to support experimental work. Calculations will find energy minima of reactants and degradation products, as well as calculating transitions states of reactions, in order to calculate the Gibbs free energy of different reactions and thus establish a stability trend. Work will also be done to identify other useful properties, such as ESP isosurfaces and Fukui nucleophilic functions.
All simulations will be conducted using Gaussian. This software will also be used to visualise molecules, transition states, isosurfaces and orbitals.