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

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, 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 density functional theory, 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.
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 generic model coatings on typical substrates and will involve a range of characterisation methodology, including goniometry, atomic force microscopy(AFM)/profileometry and scanning electron microscopy (SEM).