Hierarchical simulation of biopolymers in contact with mineral surfaces

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The remarkable mechanical properties of many biological materials such as bone or nacre (mother of pearl) are to a large extent due to their hierarchical structure as nanocomposites of stiff inorganic particles which are joined by a soft, elastic organic matrix. Essential for the understanding of the material properties of these compounds such as toughness and deformation behavior is an understanding of the processes and mechanisms involved on many hierarchical levels - from mesoscopic properties of the bulk materials down to the microscopic (atomistically detailed) knowledge of the interactions and processes at the polymer/mineral interface. Molecular simulation - both being able to provide a detailed microscopic picture as well as generalized principles and mechanisms - can significantly contribute to this understanding. In order to capture the surface interactions between the components, the driving forces in the formation of composite structures, and the material properties on larger scale levels, multiscale simulation can be efficiently used. We develop a multiscale simulation approach to study the formation and properties of natural and synthetic mineral/organic nanocomposites such that we systematically link models on several hierarchical levels.