| 石墨/树状大分子复合材料的分子动力学模拟 |
| |
| 引用本文： | 莫尊理,郭瑞斌,陈红,孙亚玲,李贺军. 石墨/树状大分子复合材料的分子动力学模拟[J]. 复合材料学报, 2007, 24(4): 58-62 |
| |
| 作者姓名： | 莫尊理 郭瑞斌 陈红 孙亚玲 李贺军 |
| |
| 作者单位： | 西北师范大学,化学化工学院,兰州,730070;西北工业大学,材料科学与工程学院,西安,710072;西北师范大学,化学化工学院,兰州,730070;西北工业大学,材料科学与工程学院,西安,710072 |
| |
| 基金项目： | 高等学校博士学科点专项科研项目，甘肃省科技攻关项目，甘肃省自然科学基金，西北工业大学校科研和教改项目，甘肃省重点实验室基金 |
| |
| 摘 要： | 在COMPASS(Condensed-phase optimized molecular potentials for atomistic simulation studies)力场下, 对以氨(Amine)、 丁二胺(Butanediamine)为核的1代~3代(1G~3G)石墨/树状大分子纳米复合材料进行了分子动力学模拟(Molecular dynamics simulation)。介绍了复合体系的构建过程及分子动力学模拟细节, 从微观构形、 能量变化研究了正则系综(恒定的NVT)中6种插层复合物的稳定性及其机理, 最后利用径向分布函数(Radial distribution function)对能量变化结果进行了分析。结果表明, 当树状大分子体积较小时, 石墨层容易弯曲, 体系能量较高, 导致复合体系不稳定; 随着树状大分子代数的增加, 石墨层形变减小, 体系能量降低, 3代时树状大分子体系最稳定。
|
| 关 键 词： | 分子动力学模拟 树状大分子 石墨 插层复合材料 |
| 文章编号： | 1000-3851（2007）04-0058-05 |
| 收稿时间： | 2006-10-25 |
| 修稿时间： | 2007-01-10 |
Molecular dynamics simulation study on graphite/dendrimers composite materials |
| |
| MO Zunli,GUO Ruibin,CHEN Hong,SUN Yaling,LI Hejun. Molecular dynamics simulation study on graphite/dendrimers composite materials[J]. Acta Materiae Compositae Sinica, 2007, 24(4): 58-62 |
| |
| Authors: | MO Zunli GUO Ruibin CHEN Hong SUN Yaling LI Hejun |
| |
| Affiliation: | 1.College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070,China;2.College of Material Science and Engineering, Northwestern Polytechnical University, Xi'an 710072|China |
| |
| Abstract: | Under the COMPASS(condensed-phase optimized molecular potentials for atomistic simulation studies) force field, the molecular dynamics(MD) simulation was applied to on 1~3 generation amine-based and butanediamine-based graphite/dendrimers nano-size composite materials. The process of construction and the details of molecular dynamics simulation of the composite system were introduced. The stability and mechanism of six intercalation composites were studied with microcosmic figure and variational energy under the invariable NVT ensemble. The energy variety was analyzed by using the radial distribution function. The results indicate that the bulk of the dendrimer is small, the graphite layer is easy to bend and its systematic total energy is higher. This leads to the instability of the composite system. As a result, the 3G dendrimer is the most stable system. |
| |
| Keywords: | molecular dynamics simulation dendrimers graphite composite materials |
| 本文献已被 维普 万方数据 等数据库收录！ |
| 点击此处可从《复合材料学报》浏览原始摘要信息 |
|
点击此处可从《复合材料学报》下载免费的PDF全文 |
|
