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.
Interracial microcosmic structure and interracial interaction in majority of engineering nanocom-posites 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 oth-er methods. Poly(methyl methacrylate)/Graphite nanosheets (PMMA/NanoG),is a electrically conduc-ting 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 interracial microcosmic structure and interfacial interaction. The COMPASS force field methodology was used in the study for pol-ymers and non -polymer that are closely agreeable with the experimental data. Molecular dynamics (MD) simulations have also been performed to explore the polymers with several non- metallic materi-als,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.
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