Model construction and property study of poly(ether-ether-ketone) by molecular dynamics simulation with meta-modeling methods
Scientists build a #MolecularDynamics‑based meta‑model of #PEEK, deriving density, #Youngsmodulus, and Poisson’s ratio via tensile simulations, and mapping performance across 100–500 K and 0.5–10 atm with #Gaussian regression.
#OpenAccess in e-Polymers: doi.org/10.1515/epol...