共价有机骨架材料（COFs）力学性能的分子模拟研究本科毕业毕业论文.doc

本 科 毕 业 设 计（论文） 题 目：共价有机骨架材料（COFs）力学 性能的分子模拟研究 共价有机骨架材料（COFs）力学性能的分子模拟研究 摘 要 本文采用分子动力学模拟方法，研究共价有机骨架材料的力学性能，通过对不同共价有机骨架材料进行双轴拉伸和单轴拉伸模拟，获得应力-应变曲线，从中提取杨氏模量（EM）、拉伸强度（σM）、断裂伸长率（εM）和泊松比（ν）等相关力学参数，分析应力应变曲线和受到外界压力时自身实际应力。研究结果表明：结构复杂，孔径较小的COFs材料力学性质优于结构简单孔径较大的COFs材料；同种材料Armchair方向断裂伸长率比Zigzag方向稍大；随着外界压力的增大，材料的自身的应力逐渐增大；随着基底孔径的增大，共价有机骨架材料所能承受的最大应力逐渐减小。 关键词：共价有机骨架材料；分子动力学模拟；力场；拉伸；力学性能 Molecular Simulation of Mechanical Properties of Covalent Organic Frameworks Materials (COFs) Abstract The mechanical properties of covalent organic frameworks materials were studied through the molecular dynamic simulation method. By analyzing biaxial tension and uniaxial tension of different covalent organic framework materials, the stress-strain curves are obtained through which important data, such as Youngs modulus (EM), tensile strength (σM), elongation at break (εM), Poissons ratio (ν) and so forth, are collected to analyze the stress and strain curves and the actual stress when the material is under pressure. Firstly, the mechanical properties of COFs with complex structures and small pore diameters are better than those of the COFs with simple structures and large pore diameters. Secondly, for the same material, the Armchair direction elongation is slightly larger than the Zigzag direction. Thirdly, with the increase of external pressure, the stress of material itself increases gradually. Fourthly, the maximum stress of the COFs decreases with the increase of the substrates pore diameter. Key words: Covalent organic frameworks materials; Molecular dynamics simulation; Force field; Stretch; Mechanical properties 目 录 TOC \o \h \z \u HYPERLINK \l _Toc484117947 第1章 引言 PAGEREF _Toc484117947 \h 1 HYPERLINK \l _Toc484117948 1.1 共价有机骨架材料的简介 PAGEREF _Toc484117948 \h 1 HYPERLINK \l _Toc484117949 1.1.1 共价有机骨架材料的分类 PAGEREF _Toc484117949 \h 1 HYPERLINK \l _Toc484117950 1.1.2 COFs材料的合成 PAGEREF _Toc484117950 \h 3 HYPERLINK \l _Toc484117951 1.1.3 COFs材料的研究进展 PAGEREF _Toc484117951 \h