Citation: ZHAO Er-Zheng, PENG Tong-Jiang, SUN Hong-Juan, LIU Bo, JI Guang-Fu. Molecular Simulation of Structure of Cetyl Trimethyl Ammonium Bromide Intercalated Graphite Oxide[J]. Chinese Journal of Inorganic Chemistry, ;2015, (3): 485-492. doi: 10.11862/CJIC.2015.081 shu

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

1.
1 Key Laboratory of Solid Waste Treatment and Resource Recycle, Southwest University of Science and Technology, Ministry of Education, Mianyang, Sichuan 621010, China;
2.
2 Center of Analysis and Test, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China;
3.
3 National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang, Sichuan 621900, China

Corresponding author: PENG Tong-Jiang,
Received Date: 27 August 2014
Available Online: 12 December 2014
Fund Project: 国家自然科学基金(No.41272051) (No.41272051)西南科技大学博士基金(No.11ZX7135)资助项目。 (No.11ZX7135)

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.
- cetyl trimethyl ammonium bromide;graphite oxide;molecular simulation;layer spacing;arrangement mode
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