Computational Screening of Metal Organic Framework Materials

Supervisor: Prof Ben Slater, Dept of Chemistry, UCL

A 4-year PhD studentship fully funded by the Royal Society, in collaboration with Johnson Matthey, is available to a highly motivated candidate, starting in September 2018. The studentship will cover tuition fees at UK/EU rate plus a tax free maintenance stipend for four years.

The aim of this project is to develop software to computationally screen known metal organic framework materials using a hierarchy of atomistic modelling techniques and assess their suitability as storage materials or controlled delivery materialsfor applications with fine and/or high value chemicals. The leading materials identified by simulation will be assessed experimentally and the results fed back to help refine the modelling algorithm.  The student will carry out his/her doctoral research at UCL supervised by Prof Ben Slater and will have the opportunity to undertake secondments with Johnson Matthey at theSonning Common Technology Centre with Dr Ludovic Briquet and Dr Timothy Johnson.

Metal organic frameworks (MOFs) have attracted enormous research interest and are now finding real world applications (e.g. https://www.numat-tech.com/ion-x/). Amongst, the many potential uses for MOFs is the prospect of using these materials for storage of gases or more complex molecules. There are >50,000 reported MOF structures and thousands of new structures are being reported every year. The huge structural and chemical diversity of these hosts suggests that some existing materials may be excellent hosts for particular fine chemicals. Physically testing even a few thousand known MOFs for their storage characteristics is not cost-effective or practicable routinely. Simulation offers the possibility to screen materials and to highlight promising materials for laboratory testing on a more rapid timescale.

In this project, the student will develop software to screen materials making use of a variety of techniques using existing simulation codes and supercomputer architectures. In principle, modelling approaches based on relatively simple classical forcefields models such as Monte Carlo and Molecular Dynamics approaches (implemented in codes such as RASPA (https://github.com/numat/RASPA2)would be used as a first pass to bracket the most promising materials.  A higher level sift would be to examine leading candidates materials using more sophisticated periodic density functional theory calculations (such as CP2K (www.cp2k.org)). Laboratory experiments will be performed based on the predictions from the models and the results will be used to highlight any deficiencies in the models used.

This project would suit any candidate interested in pursuing a PhD in the area of computational materials science. Ideally the candidate would have experience of computer modelling approaches and some familiarity with computer programming though training will provided on all of these topics. This is an excellent opportunity to explore academic research directly facilitating industry research and Johnson Matthey has a well-developed support programme for fostering the research potential of PhD students through tailored academic conferences and mentoring programmes.   

Further information about the PhD programme can be found at the following website:

https://www.ucl.ac.uk/chemistry/postgraduate/phd

Interested candidates should contact Prof Ben Slater ([email protected]) and informal inquiries are encouraged.

The applicants should have, or be expecting to achieve, a first or upper second class Honours degree (or equivalent). This studentship does not have any UK/EU funding restrictions. Applications will be accepted until 31^stJuly 2018 but the position will be filled as soon as a suitable candidate has been identified.