Hierarchical simulation of biopolymers in contact with mineral surfaces

许多生物材料，如骨或珍珠层(珍珠母)，其显著的机械性能在很大程度上是因为它们的分级结构是由坚硬的无机颗粒由柔软、有弹性的有机基质连接而成的纳米复合材料。要了解这些化合物的材料性质，如韧性和变形行为，必须了解许多层次上的过程和机制--从块状材料的介观性质到聚合物/矿物界面上相互作用和过程的微观(原子细节)知识。分子模拟--既能提供详细的微观图像，又能概括原理和机制--可以极大地促进这种理解。为了在更大尺度上捕捉组件之间的表面相互作用、形成复合材料结构的驱动力以及材料性能，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，以便我们在几个层次上系统地连接模型。

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.