Background
Conjugated microporous polymers (CMPs) have important applications. These include drug delivery mechanisms, gas storage, heterogeneous catalysis, chemical separations, and in energy generation and storage, for example as supercapacitors, ion storage for batteries, and as proton conduction membranes. There is therefore a pressing need for the discovery of materials that have high porosity combined with chemical functionality to attain the physical, electronic, and optical properties that are being demanded by these increasingly important applications.
The Trewin group, led by Prof Abbie Trewin (https://tinyurl.com/43b6z5v9), at Lancaster have developed an in-house code, called Ambuild (https://tinyurl.com/3nm5ktd8), to successfully generate models of these CMP materials using a molecular mechanics approach to modelling the structure and interactions. However, as the materials become increasingly complex in their electronic properties, it is not possible to fully rationalise behaviour and hence predict properties using this approach alone.
Project description
A 3.5 year EPSRC funded PhD position (£17688 p/a tax free in 22/23) is available in Lancaster University.
This project will involve the in-silico generation and property assessment of conjugated microporous polymers, CMPs. Specifically, we will focus on the design of the CMPs with the aim to rationally design materials.
The amorphous nature of these materials makes structure elucidation highly complex. Here, combining Ambuild structures and electronic structure techniques to calculate spectroscopic data (which can be compared to experiment) is invaluable in structure prediction.
To-date, we have used a fragment sampling technique to address this issue (Physical Chemistry Chemical Physics 24 (34), 20025-20029, 2022) but this approach is limited in scope and capacity. Therefore, we propose to integrate computational approaches within Ambuild that will allow us to assess larger scale effects and larger sampling sizes, also allowing for more realistic electronic structure property prediction. This is a highly challenging problem with which the supervisors are uniquely placed to address.
Students will develop skills in a range of computational modelling approaches, python coding, supercomputing including GPU clusters, method development, and expertise on polymeric porous materials.
Requirements
Applicants will hold, or expect to receive, a 1st class or 2:1 UK Masters-level or BSc degree (or equivalent) in Chemistry, Physics, Materials Science, or Natural Science and possess theoretical and practical skills commensurate with a science-based undergraduate degree programme. Candidates with a 2:2 may be considered if they can demonstrate excellent research skills in their application and references.
The successful candidate will demonstrate a strong interest in computational chemistry, enthusiasm to work in a computational laboratory environment, willingness to learn, a collaborative attitude, and will possess good written and oral communication skills.
How to apply (Please read carefully)
Prof Abbie Trewin welcomes informal email enquiries before submitting an application ([Email Address Removed]). Please note that we cannot receive applications by email as they must be processed centrally.
Applications should be made via Lancaster University’s online application system (http://www.lancaster.ac.uk/study/postgraduate/how-to-apply-for-postgraduate-study/).
Please indicate on your application that you are applying for this funded PhD project by declaring the title and supervisor of the advertisement where prompted. You may use the project description as your research proposal to apply for this studentship.
Funding Details
The studentship will cover fees at the UK rate plus the standard maintenance stipend.
It may also fully or partially contribute to the fees and stipend of a self-funded international candidate, though it is advised that you enquire regarding this before applying.
Deadline: 23rd April with interviews in early May
Applications will be considered at the deadline, with online interviews to be held in early May.
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