Reproducing the Extraordinary Mechanical Properties of Biominerals through Multiscale Simulation

生物矿物代表了一类独特的同时强大，僵硬，坚硬和坚韧的复合材料，已被实验学家广泛研究，迄今为止，我们还没有成功地复制。该提案旨在对碳酸钙生物矿物的不寻常机械性能的起源有一个基本的了解，并在计算机模拟中再现珍珠层的非凡机械性能，作为其结构和基本组成的直接结果。 本研究将（1）建立一个模拟工具，预测从组成分子到毫米级样品的生物矿物力学性能，（2）确定连接珍珠层多级结构的有机界面的基本分子结构和功能，（三）建立分级结构以及有机界面对钙的机械性能的影响的精确性质碳酸盐生物矿物;（4）发展对分级结构复合材料多尺度力学的基本理解，成功地模拟生物矿物的力学性能，从而理解生物矿物卓越力学性能的产生机制，将导致下一代高强度高韧性陶瓷的发展。这项研究的成功也会激励学生吗？通过迷人的生物世界对力学和机械工程感兴趣。 该研究项目将涉及学生的多样性，包括女性和少数民族学生，本科生和研究生，并将为这些学生提供一个无与伦比的机会，以获得知识和发展跨学科研究领域的技能。所开发的计算机模型和代码将张贴供公众使用和反馈。研究结果将在期刊和互联网上发表，并将在会议、研讨会和讲习班上介绍。

Biominerals represent a unique class of simultaneously strong, stiff, hard and tough composites that have been extensively studied by experimentalists and that to date we have not succeeded to replicate. This proposal aims to develop a fundamental understanding of the origins of the unusual mechanical properties of calcium carbonate biominerals and to reproduce the extraordinary mechanical properties of nacre in computer simulation as a direct result of its architecture and essential composition. This research will (1) establish a simulation tool that predicts the mechanical properties of biominerals from constituent molecules to millimeter-sized specimens, (2) determine the essential molecular structure and function of the organic interfaces that link the multi-level structures of nacre, (3) establish the precise nature of the effect of the hierarchical architecture as well as the organic interfaces on the mechanical properties of calcium carbonate biominerals, and (4) develop a fundamental understanding of the multiscale mechanics of hierarchically-structured composite materials.Success in reproducing the mechanical properties of biominerals in simulations, hence in understanding the mechanisms that give rise to the remarkable mechanical properties of biominerals, will lead to the development of next generation high-strength high-toughness ceramics. Success of this research will also stimulate students? interest in mechanics and mechanical engineering through the fascinating biological world. The research project will involve a diversity of students including female and minority students, undergraduate and graduate students, and will provide these students with an unparalleled opportunity to gain knowledge and to develop skills in an interdisciplinary research area. Computer models and codes developed will be posted for public use and for feedback. Research results will be published in journals and on the internet, and will be presented at conferences, seminars and workshops.