十六烷基三甲基溴化铵插层氧化石墨结构的分子模拟

利用分子模拟方法研究了十六烷基三甲基溴化铵(C₁₆TAB)分子数对C₁₆TAB/GO插层复合物的结构变化,探讨了C₁₆TAB在GO层间的排列方式,并通过实验数据进行验证.模拟结果表明,优化后GO结构模型的层间距为0.849 nm;C₁₆TAB/GO插层复合物的层间距随着C₁₆TAB分子数的增加呈5个阶梯状逐渐增大,层间距分别为1.56、1.98、2.33、2.76和3.40 nm,插层饱和时C₁₆TAB分子达到28个.实验结果显示,随着C₁₆TAB分子数的增加,C₁₆TAB/GO插层复合物的层间距逐渐增大,插层饱和时为3.40 nm,实验结果与模拟结果能够很好地吻合.C₁₆TAB在GO层间可能的排列方式为1~5层平躺排列或单层平躺、单层倾斜和单层直立,从能量和结构的角度探明了C₁₆TAB在GO层间的最优排列为1~5层平躺排列.

Molecular Simulation of Structure of Cetyl Trimethyl Ammonium Bromide Intercalated Graphite Oxide

The structure changes of C₁₆TAB/GO intercalation compounds about the number of cetyl trimethyl ammonium bromide(C₁₆TAB) molecules were investigated by molecular simulation method. The arrangement modes of C₁₆TAB molecules in the interlayer of GO were discussed, and the simulation results were verified by the experimental data. The simulation results show that the layer spacing of the structural model of GO is 0.849 nm; the layer spacing of C₁₆TAB/GO intercalation compounds increases gradually by five ladderlike style with the increase of the number of C₁₆TAB molecules. The layer spacing of each ladder are 1.56, 1.98, 2.33, 2.76 and 3.40 nm, and the number of C₁₆TAB molecules is up to 28 when the intercalation is saturated. The experimental results show that the layer spacing of C₁₆TAB/GO intercalation compounds increases gradually with the increase of the number of C₁₆TAB molecules and the saturation value is 3.40 nm, so the experimental results are in good agreement with simulation results. The possible arrangement modes of C₁₆TAB molecules in the interlayer of GO are 1~5 layers lateral arrangement or lateral monolayer, paraffin-type monolayer and vertical monolayer, and the optimal arrangement modes of C₁₆TAB molecules in the interlayer of GO are 1~5 layers lateral arrangement according to the result of energy and structure.