New Force Field Development to Improve Conformational Searches in Zeolites (EPSRC stipend + £2000 top up p.a.)

Zeolites are vitally important materials used as catalysts and adsorbents in the processing or renewable, oil and gas. The origin of the unique behaviour of zeolites, whether as selective adsorbents or as catalysts for particular transformations. These two projects will explore the use of molecular simulations (chiefly molecular dynamics and Monte Carlo) and related virtual reality techniques to model reactions in zeolites and the catalytic mechanisms involved. New force fields will be derived and used to study zeolite reactivity and selectivity. Possibilities for bio-inspired additive and catalyst design will be explored by investigating possible analogies with natural
enzymes.

The four-year project will involve substantial collaboration with the BP Group Research Departments in the UK and USA for their personal development and knowledge of the industry, and training in and use of Bristol University’s High-Performance Computing facilities.

Further details are available from Profs Adrian Mulholland ([Email Address Removed]) and Neil Allan ([Email Address Removed]). Our research websites are https://mulhollandgroup.wordpress.com/ and http://www.chm.bris.ac.uk/pt/allan/Research/

This project is one of two Physical & Theoretical Chemistry zeolite projects part-funded by BP. Please see the other project here: https://www.findaphd.com/phds/project/application-of-molecular-modelling-and-vr-technologies-to-fundamental-studies-of-zeolite-catalysis/?p108762

Please note: If a suitable candidate is found prior to the 19th May deadline we reserve the right to take down the advert early.