聚合物/石墨基纳米复合材料结构的分子动力学模拟研究
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摘要
复合材料的结构问题在材料学研究和实际应用中占有重要地位,而确定纳米复合材料微观结构和复合单体间的相互作用又是解决这一问题重要而又难于处理的一个环节。传统的实验手段在研究复合材料的复合结构、界面相互作用及其微观机理方面遇到了许多困难,成为了材料学研究工作中的瓶颈,因此迫切需要新的方法来对此类问题进行有效而深入的研究。而伴随着计算机硬件和算法的发展,分子模拟在研究复合材料的复合结构、界面相互作用和揭示微观机理方面显示出了区别于传统实验与理论研究的巨大优势和潜力。
本论文应用分子模拟中的分子动力学方法研究了几类聚合物与石墨复合形成的纳米复合材料,成功创建了一系列研究有机-无机复合材料微观结构及复合机理的新方法,实现了分子模拟技术向传统实验技术靠近的初步探索。论文中具体研究了以树状大分子(以氨Amine、丁二胺Butanediamine为核)/石墨纳米复合材料、聚甲基丙烯酸甲酯(PMMA)/石墨纳米复合材料、聚苯胺(PANI)/石墨纳米复合材料等体系为代表的有机-无机复合材料。在论文中,通过Material Studio软件探索性地使用“层结构模型”来搭建模型研究复合体系的微观结构、能量分布及复合单体间的相互作用机理等。同时论文中还详细论述了模型的搭建过程、构造机理和所涉及的模拟参数的设置和选择,并在每一章结尾对研究结果进行了总结。论文的最后一章还对所研究的三种复合体系中涉及的参数选择、计算方法以及最后结果进行了比较深入地对比和分析,为今后同类课题的进一步研究提供了可供参考的思路。
本论文主要选择了三类具有代表性的有机聚合物与石墨形成的纳米复合材料,由于这些聚合物本身的研究目前也是材料学中研究的热点问题,因而对它们的研究具有普遍性和代表性。研究结果表明,应用分子动力学模拟方法研究有机-无机纳米复合材料体系,可以成功构建复合材料的计算模型,并能够从能量及其相互作用等性质方面得到复合材料微观作用的机理,这种方法丰富和发展了纳米复合材料的研究技术,拓展了分子模拟技术的应用领域。
The microstructure of composite materials plays very important roles both in the materials research and in practical applications; however, it is rather difficult to precisely measure the microstructure and interactions of inter-molecular or intra-molecular of composite material. Traditional experimental methods sometimes cannot treat them well and cannot give detail information at atomic scale. Meanwhile, the developments of molecular simulation arithmetic make it possible to apply simulation technology to investigate the microstructure, interface interaction, and mechanism of composites material.
In this study, molecular dynamics simulation method was applied to investigate microstructure and interface interactions of kinds of organic-inorganic nanocomposite materials consisting of polymer and graphite. The layers models of dendrimer/graphite, PAMMA/graphite, PANI/graphite were built by using Materials Studio software package. According to MD computation, the microstructure, energy distributions, interaction mechanism of nanocomposites were discussed. Also, this paper introduced in detail how to choose and set simulation parameters and the simulation results have been summarized in the end of every chapter. The parameter setting, simulation method, and simulation result of three composite systems were compared and analyzed deeply in last chapter. The results will be useful for further research on the properties of nanocomposites.
At present the organic-inorganic nanocomposite material has been a hot issue in the area of material research. Therefore, the research on polymer/graphite nanocomposites material is of representative. The results indicated that molecular dynamics simulation method can successfully research on organic-inorganic nanocomposite material, including the model building, the interface interaction and properties of material. MD simulation method has enriched and developed the research technology of material.
本论文应用分子模拟中的分子动力学方法研究了几类聚合物与石墨复合形成的纳米复合材料,成功创建了一系列研究有机-无机复合材料微观结构及复合机理的新方法,实现了分子模拟技术向传统实验技术靠近的初步探索。论文中具体研究了以树状大分子(以氨Amine、丁二胺Butanediamine为核)/石墨纳米复合材料、聚甲基丙烯酸甲酯(PMMA)/石墨纳米复合材料、聚苯胺(PANI)/石墨纳米复合材料等体系为代表的有机-无机复合材料。在论文中,通过Material Studio软件探索性地使用“层结构模型”来搭建模型研究复合体系的微观结构、能量分布及复合单体间的相互作用机理等。同时论文中还详细论述了模型的搭建过程、构造机理和所涉及的模拟参数的设置和选择,并在每一章结尾对研究结果进行了总结。论文的最后一章还对所研究的三种复合体系中涉及的参数选择、计算方法以及最后结果进行了比较深入地对比和分析,为今后同类课题的进一步研究提供了可供参考的思路。
本论文主要选择了三类具有代表性的有机聚合物与石墨形成的纳米复合材料,由于这些聚合物本身的研究目前也是材料学中研究的热点问题,因而对它们的研究具有普遍性和代表性。研究结果表明,应用分子动力学模拟方法研究有机-无机纳米复合材料体系,可以成功构建复合材料的计算模型,并能够从能量及其相互作用等性质方面得到复合材料微观作用的机理,这种方法丰富和发展了纳米复合材料的研究技术,拓展了分子模拟技术的应用领域。
The microstructure of composite materials plays very important roles both in the materials research and in practical applications; however, it is rather difficult to precisely measure the microstructure and interactions of inter-molecular or intra-molecular of composite material. Traditional experimental methods sometimes cannot treat them well and cannot give detail information at atomic scale. Meanwhile, the developments of molecular simulation arithmetic make it possible to apply simulation technology to investigate the microstructure, interface interaction, and mechanism of composites material.
In this study, molecular dynamics simulation method was applied to investigate microstructure and interface interactions of kinds of organic-inorganic nanocomposite materials consisting of polymer and graphite. The layers models of dendrimer/graphite, PAMMA/graphite, PANI/graphite were built by using Materials Studio software package. According to MD computation, the microstructure, energy distributions, interaction mechanism of nanocomposites were discussed. Also, this paper introduced in detail how to choose and set simulation parameters and the simulation results have been summarized in the end of every chapter. The parameter setting, simulation method, and simulation result of three composite systems were compared and analyzed deeply in last chapter. The results will be useful for further research on the properties of nanocomposites.
At present the organic-inorganic nanocomposite material has been a hot issue in the area of material research. Therefore, the research on polymer/graphite nanocomposites material is of representative. The results indicated that molecular dynamics simulation method can successfully research on organic-inorganic nanocomposite material, including the model building, the interface interaction and properties of material. MD simulation method has enriched and developed the research technology of material.
引文
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