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.
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