Hierarchical simulation of biopolymers in contact with mineral surfaces

许多生物材料，如骨或珍珠层（珍珠母）的显着机械性能在很大程度上是由于它们的分层结构，作为刚性无机颗粒的纳米复合材料，这些颗粒通过柔软的弹性有机基质连接。对于理解这些化合物的材料性质（例如韧性和变形行为）至关重要的是理解许多层次上涉及的过程和机制-从散装材料的介观性质到聚合物/矿物界面处的相互作用和过程的微观（原子详细）知识。分子模拟--既能提供详细的微观图像，又能提供一般化的原理和机制--可以大大有助于这种理解。为了捕捉组件之间的表面相互作用，复合结构形成的驱动力，以及更大尺度水平上的材料特性，可以有效地使用多尺度模拟。我们开发了一种多尺度模拟方法来研究天然和合成矿物/有机纳米复合材料的形成和性质，这样我们就可以在几个层次上系统地链接模型。

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.