石墨烯复合材料多尺度建模及性能优化

项目名称： 石墨烯复合材料多尺度建模及性能优化

项目编号： No.11302163

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 刘益伦

作者单位： 西安交通大学

项目金额： 30万元

中文摘要： 石墨烯复合材料具有优异的力学、热学以及电学性能，具有极大的工程应用价值。但是对于石墨烯复合材料的研究，目前还处于尝试性的实验研究阶段，其基本物理机制尚不清楚，用于预测、优化材料性能的模型还有待开发。石墨烯复合材料具有多级结构，其整体力学性质依赖于不同尺度结构特征和性质，如分子尺度石墨烯界面性能，纳米尺度石墨烯堆垛结构，介观尺度石墨烯团簇和分散等。本项目将通过密度泛函第一原理、分子动力学、连续介质模型以及相应的力学实验系统地研究石墨烯复合材料的力学性能。主要研究目标：（1）石墨烯界面力学性质，研究石墨烯界面共价键、离子键、氢键等不同交链机制的载荷传递能力和效率；（2）连续介质建模，通过连续介质模型，考虑石墨烯界面交链机制、石墨烯堆垛结构以及石墨烯团簇，预测石墨烯复合材料整体力学性能；（3）基于前面的研究结果优化石墨烯复合材料的力学性能，根据不同的用途得到不同的优化策略。

中文关键词： 石墨烯层状材料；可变形拉剪链模型；多网络交链；弯-剪模型；失效模式

英文摘要： Graphene nanocomposites have excellent mechanical, thermal and electrical properties which hold great promise in engineering applications. However the study of graphene nanocomposites is still in the experimental trial by error stage where the basic mechanism is still unclear and the predicting and optimizing model is still lack. Graphene nanocomposites have multi-scale structures which determine their overall mechanical properties, example such as the properties of graphene interface at molecular level, the size and stacking of graphene sheet in microscopic level and the dispersion and distribution of graphene in mesoscopic level. This project aims to predict and optimize the mechanical properties of grpahene nanocomposites by bridging the multi-scale modeling of density functional theory (DFT), molecular dynamic simulation (MD) and continuum model as well as the related mechanical experiments. The main targets of the project are: (1) mechanical properties, failure and self-healing of graphene interface crosslinks such as covalent bond, ionic bond and hydrogen bond; (2) multi-scale continuum model considering graphene interface mechanics, the graphene stacking structure and graphene dispersion to predict and optimize the overall mechanical properties of grahene nanocomposites; (3) proposing the optimization str

英文关键词： graphene derived layer-by-layer materials；deformable tension-shear chain model；multimodal crosslink；bending-shear model；failure modes