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PhD in Rapid Screening of Zeolites Using Computa ... (No replies)
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Rapid Screening of Zeolites Using Computational and Machine Learning Approaches
Supervisor: Prof Ben Slater, Dept of Chemistry, UCL
A fully funded 4-year PhD CASE studentship, 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 zeolites (a family of > 200 microporous aluminosilicates) and assess their suitability as storage materials and molecular seiving of fine chemicals. The student will carry out his/her doctoral research at UCL supervised by Prof Ben Slater and will have the opportunity to undertake secondments in Johnson Matthey at the Sonning Common Technology Centre and Chilton.
Zeolites are established and essential catalysts in the chemical and (in particular) petrochemical industry. For new applications, such as scavenging of ethylene, or separation of isomers, one significant challenge is to identify the most suitable zeolite to perform this function, including assessing the stoichiometry of the structures. In principle, modelling approaches based on relatively simple classical forcefields models can provide high throughput assessment of all known zeolite structures through Monte Carlo and Molecular Dynamics approaches (such as RASPA (https://github.com/numat/RASPA2)). A next level sift would be to examine leading candidates materials using more sophisticated periodic density functional theory calculations (such as CP2K (www.cp2k.org)). In addition to devloping a piece of software to screen zeolites, it is anticipated that the student will explore machine learning approaches to, for example, provide an initial sift of the structures to priortise which structures should be assessed by classical models.
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). Due to funding restrictions, this studentship is only open to applicants from the UK and EU, who have been resident in the UK for at least 3 years preceding their start on the programme or have indefinite leave to remain in the UK. Applications will be accepted until 31stJuly 2018 but the position will be filled as soon as a suitable candidate has been identified.