Simulation Based Materials Design of Biomimetic Nanocomposites

对于复杂的纳米复合体系，建模和预测方法必须涵盖从分子(纳米)到细观和宏观的长度尺度。这项建议的目标是利用实验确定的纳米力学性质改进和扩展纳米复合材料系统的计算力学，并将它们纳入中观和宏观模型。具体地说，我们建议开发一个多尺度模型来模拟珍珠层的力学响应，珍珠层是一种由有机和无机成分组成的仿生层状纳米复合材料。采用三维有限元分析的数值模型将被用来预测纳米复合材料的非线性和时变响应。先进的计算设备(NCSA超级计算机)和实验设备(高分辨率扫描探针和透射电子显微镜、振动光谱学)将用于这项研究。这项研究的结果将为使用仿生学和纳米技术的概念进行可伸缩和复杂(混合)复合材料的实际、基于模拟的材料设计提供潜在的标准。

ABSTRACTFor complex nanocomposite systems, the modeling and prediction methodology must cover length scale from molecular (nanometer) to meso and macroscale. The goal of this proposal is to improve and expand computational mechanics of a nanocomposite system using the experimentally determined nanomechanical properties and incorporating them into meso and macroscale models. Specifically, we propose to develop a multiscale model to simulate mechanical responses of nacre, a biomimetic layered nanocomposite of organic and an inorganic components. Numerical models using three-dimensional finite element analysis will be developed for predicting nonlinear and time dependant response of the nanocomposite. Advanced computational facilities (NCSA supercomputers) and experimental facilities (high resolution scanning probe and transmission electron microscopy, vibrational spectroscopy) will be utilized for this research. Results of this research will result in potential criteria for practical, simulation-based materials design of scalable and complex (hybrid) composites containing both a soft and a hard component using the concepts of both biomimetics and nanotechnology.