Revealing the Design Principles of High‐Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle

Natural materials are hierarchically structured nanocomposites. A bottom-up multiscale approach to model the mechanical response of the chitin-based mineralized cuticle material of Homarus americanus is presented, by combining quantum-mechanical ab initio calculations with hierarchical homogenization. The simulations show how the mechanical properties are transferred from the atomic scale through a sequence of specifically designed microstructures to realize optimal stiffness.