Mechanical and interface properties of biominerals: Atomistic to coarse-grained modeling

This chapter presents models of bone-like composites, applied to shed light on the mechanisms by which hydroxyapatite (HAP) can provide stiffness to the collagen matrix. It discusses the methodology that is utilized to describe the interactions between collagen molecules, HAP crystals, and the interactions between collagen and HAP. The chapter explains the mechanical properties of a collagen-HAP composite, followed by a study of size acts in HAP crystals in resistance to fracture. It examines atomistic models applied to study the interactions between collagen and the biomineral HAP at the nanoscale, in various con gurations, and from a molecular point of view that connected the chemical composition to mechanical properties. Collagen is the sole protein that features hydroxyproline, a nonstandard amino acid, resulting from hydroxylation of proline. Availability of additive manufacturing, the coarse-grained model predictions can also be useful to create new materials that mimic the structural hierarchies of biominerals.