Simulation Based Materials Design of Biomimetic Nanocomposites

摘要对于复杂的纳米复合体系，其建模和预测方法必须涵盖从分子（纳米）到中观和宏观尺度的长度尺度。本文的目标是利用实验确定的纳米力学性能，并将其纳入中观和宏观尺度模型，改进和扩展纳米复合材料体系的计算力学。具体来说，我们建议建立一个多尺度模型来模拟真珠层的力学响应，真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。使用三维有限元分析的数值模型将用于预测纳米复合材料的非线性和时间相关响应。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）将用于本研究。这项研究的结果将产生潜在的实用标准，基于模拟的可扩展和复杂（混合）复合材料设计，包括软硬两种成分，使用仿生学和纳米技术的概念。

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.