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

The structure changes of C(16)TAB/GO intercalation compounds about the number of cetyl trimethyl ammonium bromide (C(16)TAB) molecules were investigated by molecular simulation method. The arrangement modes of C(16)TAB 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 C(16)TAB/GO intercalation compounds increases gradually by five ladderlike style with the increase of the number of C(16)TAB molecules. The layer spacing of each ladder are 1.56, 1.98, 2.33, 2.76 and 3.40 nm, and the number of C(16)TAB molecules is up to 28 when the intercalation is saturated. The experimental results show that the layer spacing of C(16)TAB/GO intercalation compounds increases gradually with the increase of the number of C(16)TAB 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 C(16)TAB molecules in the interlayer of GO are 1 similar to 5 layers lateral arrangement or lateral monolayer, paraffin-type monolayer and vertical monolayer, and the optimal arrangement modes of C(16)TAB molecules in the interlayer of GO are 1 similar to 5 layers lateral arrangement according to the result of energy and structure.