| 十六烷基三甲基溴化铵插层氧化石墨结构的分子模拟 | |
| Molecular Simulation of Structure of Cetyl Trimethyl Ammonium Bromide Intercalated Graphite Oxide | |
| 摘要: 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。 | |
| 关键词: 十六烷基三甲基溴化铵 氧化石墨 分子模拟 层间距 排列方式 | |
| 基金项目: 国家自然科学基金(No.41272051)和西南科技大学博士基金(No.11ZX7135)资助项目。 | |
| Abstract: 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. | |
| Keywords: cetyl trimethyl ammonium bromide graphite oxide molecular simulation layer spacing arrangement mode | |
| 投稿时间：2014-08-27 修订日期：2014-12-12 | |
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| 赵二正,彭同江,孙红娟,刘波,姬广富.十六烷基三甲基溴化铵插层氧化石墨结构的分子模拟[J].无机化学学报,2015,31(3):485-492. | |
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