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PhD in modelling molecular dynamics at surfaces ... (No replies)

[email protected]
3 months ago
[email protected] 3 months ago

PhD in modelling molecular dynamics at surfaces of 2D materials

Supervisors: Prof. Alexander Shluger, Dr. Michel Bosman (IMRE, A*STAR, Singapore)

Application deadline: 15 February, 2019

Start Date: 23 September 2019

Location: London (1.5 years), Singapore (2 years)

Topics: 2D materials, Scanning Transmission Electron Microscopy, quantum-mechanical and molecular dynamics simulations of 2D materials

 The Studentship

This position is fully funded by the UCL-A*STAR Collaborative Programme via the Centre for Doctoral Training in Molecular Modelling and Materials Science (M3S CDT) at UCL. The student will be registered for a PhD at UCL where he/she will spend year 1 and the first six months of year 4. The second and third years of the PhD will be spent at the A*STAR IMRE in Singapore. The Studentship will cover tuition fees at UK/EU rate plus a maintenance stipend £16777 (tax free) pro rata in years 1 and 4. During years 2 and 3, the student will receive a full stipend directly from A*STAR. In addition, A*STAR will provide the student with one-off relocation allowance. Please note that, due to funding restrictions, only UK/EU citizens are eligible for this studentship.

The Project

2D materials, such as graphene, MoS2, hexagonal BN, black Phosphorus, are investigated for microelectronics, sensing, molecular membranes and other applications. Deep understanding of the interaction of surfaces of these materials with atoms and molecules is fundamental for success of these emerging technologies and requires developing new experimental and theoretical methods. This project combines experimental studies of these systems with theoretical modelling. It will use the most advanced aberration corrected scanning TEMs (STEMs) available at IMRE (Singapore) and computational modelling expertise and device manufacturing at UCL.

Advanced microscopes with the capability to image materials at 0.1 nm resolution will be used to study 2D materials exposed to a gas while being observed in the STEM at different temperatures. Such an experimental set-up provides a platform to study a wide variety of gas-solid interactions at the atomic scale. This includes gas-molecule adsorption, surface diffusion as well as catalysis and thin film growth.

The theoretical part of the project underpins these experiments and will be carried out both at UCL and at IMRE. It will involve quantum-mechanical and molecular dynamics simulations of 2D materials, their interaction with gas molecules, the effects of electron irradiation on the structure of materials, and reactions at surfaces in relation to experiments. The challenging part of this program will involve linking the modelling of radiation effects induced by the electron beam of STEM with surface reactivity of 2D materials.

 The Candidate

The successful applicant should have or expect to achieve 1st  or 2:1 class Integrated Masters degree (MSci, MChem, etc.) or 2:1 minimum BSc plus stand-alone Masters degree with Merit in Physics or Physical Chemistry. They will demonstrate strong interest and self-motivation in the subject, good experimental practice and theoretical and computational skills, the ability to think analytically and creatively. Good presentation and writing skills in English are required.

Please contact Prof. Alexander Shluger ([email protected]) for further details or to express an interest. Applications will be accepted until 15 February, 2019 but the position will be filled as soon as an appropriate candidate is found.




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Ab initio (from electronic structure) calculation of complex processes in materials