Physically based 3D finite element model of a single mineralized collagen microfibril

Mineralized collagen microfibrils in human bone provide its mechanical properties (stiffness, elasticity, ductility, energy dissipation and strength). However, detailed 3D finite element models describing the mechanical behavior of the mineralized collagen microfibrils are still lacking. In the current work, we developed a 3D finite element model of the mineralized collagen microfibril that incorporates the physical 3D structural details. The model components consist of five tropocollagen molecules, mineral hydroxyapatite and intermolecular cross-links joining primarily the ends of the tropocollagen molecules. Dimension, arrangement and mechanical behavior of the constituents are based on previously published experimental and theoretical data. Tensile and compressive loads were applied to the microfibril under different conditions (hydrated and dehydrated collagen) to investigate the relationship between the structure and the mechanical behavior of the mineralized collagen microfibril (stress–strain curve and elastic modulus). The computational results match the experimental available data well, and provide insight into the role of the phases and morphology on the microfibril behavior. Our predicted results show that the mechanical properties of collagen microfibrils arise due to their structure and properties. The proposed 3D finite element model of mineralized collagen microfibril contributes toward the investigation of the bottom-up structure–property relationships in human bone.

► New 3D model of mineralized collagen microfibril.
► Mechanical modeling of cross-links.
► Mechanical behaviors of collagen microfibril.
► Nanomechanical properties of collagen microfibril.