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Multiscale modelling and simulation of graphene and graphene-oxide polymer composites

  • Full or part time
  • Application Deadline
    Friday, July 19, 2019
  • Funded PhD Project (European/UK Students Only)
    Funded PhD Project (European/UK Students Only)

Project Description

The UCL Centre for Doctoral Training in Molecular Modelling and Materials Science is offering a 4-year fully funded studentship in collaboration with Hexcel ( to a highly motivated candidate to start in September 2019. The studentship will cover tuition fees at UK/EU rate plus a maintenance stipend of £18550 (tax free) per annum for four years.

The student will develop and implement the multiscale modelling methodologies required to investigate polymer nanocomposites with particular focus on epoxy-resins. These composite materials are expected to exhibit properties of importance to aerospace industries owing to their anticipated properties (lightweight, strong, durable, as well as being environmentally friendly and sustainable). While the student will need to perform some amount of electronic structure calculations in order to extract certain key parameters (pertaining to charge distributions and dispersion interactions), he or she will employ a combination of modelling methods, primarily focussed at the level of classical molecular dynamics (both all atom and coarse-grained) and its connections to higher levels of modelling in order to make predictions of large-scale materials properties.

Hexcel, whose laboratories are in close proximity to UCL, will perform a range of performance tests on the same materials as the student will be modelling, thereby providing experimental validation of the theoretical and simulation work.

A central objective in this work is to this work is to assess the accuracy, precision, and reliability of such computer-based predictions of the properties of these nanomaterials. The overarching goal is to make high-fidelity, chemically-specific predictions of the mesoscale structure from the nanoscale description of these composites, and, in turn, to predict emergent macroscopic behaviour and properties.

Applicants should have, or be expecting to achieve, a first or upper-second class honours degree or equivalent in physics, chemistry or a related subject and must be able to demonstrate significant computational experience including use of high-level programming languages (such as Fortran, C/C++, and Python or other scripting methods).

The studentship will cover tuition fees at UK/EU rate plus a maintenance stipend of £18550 (tax free) per annum for four years. Interested candidates should contact with a degree transcript and a motivation letter explaining their interest in this project. Informal inquiries are encouraged, and applications are accepted until a suitable candidate is identified.

Funding Notes

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.

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