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

• Published in: Advanced materials (Weinheim) Vol. 22; no. 4; pp. 519 - 526
• Main Authors: Nikolov, Svetoslav, Petrov, Michal, Lymperakis, Liverios, Friák, Martin, Sachs, Christoph, Fabritius, Helge-Otto, Raabe, Dierk, Neugebauer, Jörg
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 26-01-2010; WILEY‐VCH Verlag
• Subjects: Ab initio calculations; Animals; Biomaterials; Chitin - chemistry; Hierarchical structures; Models, Molecular; Multiscale modeling; Nanofibers - chemistry; Nephropidae - chemistry; Proteins - chemistry; Structure-property relationships
• ISSN: 0935-9648; 1521-4095
• DOI: 10.1002/adma.200902019

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.