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Tailored multifunctional aerospace coating developments using bottom-up in silico techniques

  • Full or part time
  • Application Deadline
    Applications accepted all year round
  • Competition Funded PhD Project (European/UK Students Only)
    Competition Funded PhD Project (European/UK Students Only)

Project Description

There are pressing requirements across aerospace vehicles to develop unified coating systems, tailored to deliver a range of targeted multi-functional properties (e.g. erosion resistance, superhydrophobicity, lightning strike protection etc). Multi-scale materials modelling offers a route to speed up the development of novel materials by allowing in silico testing and characterisation of new components/formulations, and ultimately through the discovery of design rules that seamlessly link chemistry with bulk material properties. This project aims to develop a computational/theory-driven methodology that can be used to design new multifunctional coatings using a bottom-up approach, with experimental validation.

This project will develop bottom-up multi-scale models of multifunctional coatings, which are primarily parameterised using data from atomistic simulations of the coating’s components. Atomistic simulations will use quantum mechanical (QM) calculations (likely DFT) to probe electronic structure and to parameterise molecular mechanics simulations. The bottom-up strategy allows the explicit treatment of the chemical components of the coating, so the coating properties can be tuned directly through changes to e.g. the polymer constituents used. Additives and higher order properties will be modelled using appropriate levels of theory (e.g. coarse grained or continuum methods for nano- and microparticles, respectively) using a range of available software and forcefields. Initial components of the coating materials will be chosen in consultation with the industry partner (BAE Systems).

The project is challenging, both in terms of the simulation and also in the analysis of such simulation data. Experimental data will be used to augment the parameterisation of coarse grain and continuum models and to test and benchmark the properties calculated from simulations of such materials. The experimental component involves the production of the coatings on model surfaces and will involve a range of characterisation methodology, including goniometry, atomic force microscopy (AFM)/profileometry and scanning electron microscopy (SEM).

Applicants are expected to hold, or about to obtain, a minimum upper second class undergraduate degree (or equivalent) in chemistry, physics, materials science or a closely related discipline. A Masters degree in a one of these disciplines, particularly in computational chemistry, is desirable.

Contact for further Information:
Sam Hay

Funding Notes

This is a 4 year EPSRC funded studentship with BAE Systems. The funding will cover fees and stipend (£15,009 in 2019).

Restricted to UK/EU applicants with 3 years residency in the UK.

We expect the programme to commence in September 2019


EB Tadmor and RE Miller (2011) Modeling Materials: Continuum, Atomistic and Multiscale Techniques, Cambridge University Press, ISBN-10: 0521856981

S Izvekov and GA Votha (2005) Multiscale coarse graining of liquid-state systems. J Chem Phys 123, 134105

TP. Kaloni, G. Schreckenbach, MS. Freund (2016) Band gap modulation in polythiophene and polypyrrole-based systems, Sci Rep. 6, 36554

C Extrand (2002) Model for contact angles and hysteresis on rough and ultraphobic surfaces. Langmuir. 18, 7991

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