A Study of Hierarchical Biological Composite Structures Via a Coarse-Grained Molecular Dynamics Simulation Approach

A coarse-grained molecular dynamics (MD) simulation approach based on a widely used fuse model is developed to study the mechanical behaviors of hierarchical brick and mortar bio-composites made from hard minerals and soft polymers. Massively parallel MD simulations are performed to investigate the toughness enhancement and the effect of stochastic variations in brick strength in representative bio-composites. Our simulations indicate that the hierarchical structure of bio-composites not only plays a key role in toughness optimization, but also reduces the sensitivity of the structure to biomineral imperfections. This work demonstrates a simple and efficient simulation platform for designing novel biomimetic materials.