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

航空航天飞行器迫切需要开发统一的涂层系统，以提供一系列有针对性的多功能性能（例如耐侵蚀、超疏水性等）。多尺度材料建模为加速新材料的开发提供了一条途径，允许对新组件/配方进行硅测试和表征，并最终通过发现将化学与块状材料特性无缝连接的设计规则。该项目旨在开发一种计算/理论驱动的方法，可用于使用自下而上的方法设计新的多功能涂层，并进行实验验证。该项目将开发多功能涂层的自下而上多尺度模型，主要使用涂层成分的原子模拟数据进行参数化。原子模拟将使用量子力学（QM）计算（可能是密度泛函理论，DFT）来探测电子结构并参数化分子力学模拟。自下而上的策略允许对涂层的化学成分进行明确的处理，因此可以通过改变所使用的聚合物成分来直接调整涂层的性能。添加剂和高阶特性将使用适当的理论水平（例如，纳米和微粒的粗粒度或连续方法分别）使用一系列可用的软件和力场进行建模。涂层材料的初始成分将在与行业合作伙伴协商后选择。该项目具有挑战性，无论是在模拟方面还是在模拟数据的分析方面。实验数据将用于增加粗颗粒和连续体模型的参数化，并测试和基准从这些材料的模拟计算的特性。实验部分涉及在典型基材上生产通用模型涂层，并将涉及一系列表征方法，包括角形测量法、原子力显微镜(AFM)/轮廓测量法和扫描电子显微镜（SEM）。

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).