Model construction and property study of poly(ether-ether-ketone) by molecular dynamics simulation with meta-modeling methods

Poly(ether ketone) (PEEK) is an engineering polymer that can be used as load-bearing structures in automotive and aerospace fields, and the systematic study of its properties at different environments is crucial for the design of PEEK-based materials. In this study, a meta-model of PEEK based on molecular dynamics (MD) theory has been built, and the relevant properties (i.e., density, Young's modulus, and Poisson's ratio) have been carefully studied. Specifically, Young's modulus and Poisson's ratio values of PEEK have been obtained through tensile simulation process, and the meta-model of PEEK sample has been creatively constructed over 100-500 K and 0.5-10 atm using the Gaussian regression process algorithm. The effects of different temperatures and pressures to the sample have then been carefully investigated based on the data of meta-models. Successfully combining the MD theory with the construction of high dimensional meta-model could provide a new strategy to design and study PEEK through modeling and optimization procedures, which leads to a brand-new method to study high-performance PEEK and PEEK-based materials. Graphical abstract