石墨/树状大分子复合材料的分子动力学模拟

Molecular dynamics simulation study on graphite/dendrimers composite materials

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(Radialdistribution 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。

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.