PMMA/NanoG纳米复合材料界面微观结构及相互作用的分子动力学模拟(英文)  

Molecular dynamics simulations to investigate the PMMA/NanoG nanocomposites interfacial microcosmic structure and interaction

作　　者：郭瑞斌[1] 莫尊理[2] 陈红[1] 孙亚玲[1] 乔丽君[1] 

机构地区：[1]甘肃省高分子材料重点实验室 [2]西北师范大学化学化工学院,兰州730070

出　　处：《功能材料与器件学报》2009年第3期264-268,共5页Journal of Functional Materials and Devices

基　　金：Natural Science Foundation of Gansu Province(No.3ZS051-A25-050);Science and Technology Tackle Key Problem Item of Gansu Province(2GS064-A52-036-08);Gansu Key Laboratory of Polymer Materials(ZD-04-14)

摘　　要：应用分子动力学方法研究了聚甲基丙烯酸甲酯/石墨纳米微片(PMMA/NanoG)复合体系的微观结构和体系间的相互作用,研究中采用了具有强大适应性的COMPASS力场,研究结果表明可以通过分子模拟方法对复合材料的相互作用进行微观的理论研究。Interfacial microcosmic structure and interfacial interaction in majority of engineering nanocomposites are difficult to measure experimentally, since many nanocomposites are usually insoluble in sol- vents, and are sometimes poorly characterized. Therefore, applying molecular modeling strategies would be helpful in such situations in order to provide useful information, which would be difficult to get by other methods. Poly（ methyl methacrylate）/Graphite nanosheets （PMMA/NanoG）, is a electrically conducting composite has been extensively investigated in the past few decades. Therefore, we have selected PMMA/NanoG to perform the molecular dynamics simulations to investigate its interfacial microcosmic structure and interracial interaction. The COMPASS force field methodology was used in the study for polymers and non -polymer that are ctosely agreeable with the experimental data. Molecular dynamics （MD） simulations have also been performed to explore the polymers with several non -metallic materials, because such studies are important in developing polymer nanocomposites. In the article we compute these nanocomposites to investigated the interfacial microcosmic structure and their stabilization, also, we study the interfacial interactions to interpret the PMMA and graphite nanosheets how to interact.

关 键 词：PMMA 复合材料 界面 动力学模拟 

分 类 号：TG111.4[金属学及工艺—物理冶金] TB332[金属学及工艺—金属学]