中文摘要：

利用分子力学方法研究了季铵盐（CnTAB）/氧化石墨插层复合物的层间距、CnTAB分子在氧化石墨层间的分布及插层复合物价键能、非价键能的变化。模拟结果表明,随着CnTAB（n=12,14,16,18）分子数分别由1个增加至24、26、28、30个时,CnTAB/GO插层复合物的层间距呈阶梯状（阶梯数分别为4、5、5、6）分别增大至26.4、30.0、34.0、36.5,并且复合物的层间距也受碳原子数的影响;当复合物能量相对较低时,CnTAB分子呈层状（最大分别达到4、5、5、6层）分布在氧化石墨层间;插层复合物结构优化前以范德华能为主,优化后以键角弯曲能为主,键伸缩能、键角弯曲能、二面角扭曲能和范德华能来自于氧化石墨和季铵盐,反转能主要来自于氧化石墨。

英文摘要：

The layer spacing of quaternary ammonium salt （CnTAB）/graphite oxide（GO） intercalation compounds, the distribution of C, TAB molecules between the graphite oxide layers and the change of valence bond energy and non bonding energy about intercalation compounds were investigated by molecular mechanics method. The simulation results show that the layer spacing of C, TAB/GO intercalation compounds （the number of ladder was 4,5,5,6 respective） was increased to 26. 4 A, 30 A, 34 A, 36.5 A respectively by ladderlike style with the number of C, TAB （n=12,14,16,18） moleculars increasing from 1 to 24, 26, 28, 30, and the layer spacing of intercalation compounds was also affected by the number of carbon atoms. C, TAB molecules were layered distribution （the maximum number of layers was 4,5,5,6 respective） between the graphite oxide layers when the energy of intercalation compounds was lower relatively. For intercalation compounds, the main energy was van der Waals energy before minimization and bond angle bending energy after minimization. The bond stretching energy, the bond angle bending energy, the dihedral angle torsion energy and the van der Waals energy were contributed by graphite oxide and quaternary ammonium salt, and the inversion energy was contributed by graphite oxide mainly.