Seminar: Prof. Debra Bernhardt - Theoretical and computational molecular science: nonequilibrium systems and materials for sustainable energy applications

Tuesday, 29 May 2018 - 12:00pm – Tuesday, 29 May 2018 - 1:00pm  |  CHEMSCI M11

Speaker: Prof. Debra Bernhardt

Computational molecular science is increasingly being used to understand and predict the behaviour of systems at the molecular level.  This is due to recent advances in algorithms, availability of software and greatly enhanced computer hardware.  Due to these developments, it is often possible to model properties of systems where analytical relationships do not exist or the system is very complicated. However, limitations on timescale and lengthscale remain problematic. For some systems, including nonequilibrium systems, the fundamental theory is not fully understood.  Improving knowledge of these systems opens opportunities to develop new fundamental relations and new algorithms.  This would also further expand capabilities for modelling.

We are interested in problems spanning a broad range of theoretical and computational molecular science.  One area of research focus is the practical application of computational molecular science to sustainable energy technologies.  Another is the development of the theory of nonequilibrium systems.  In this talk I will discuss an example of work we have carried out in each of these areas.