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. Author manuscript; available in PMC: 2018 Apr 28.
Published in final edited form as: J Phys Chem C Nanomater Interfaces. 2017 Mar 31;121(16):8824–8831. doi: 10.1021/acs.jpcc.6b12919

Figure 2.

Figure 2

Simulation snapshot (upper panel) and calculated free energy profiles of CTAC, stearate, and dodecylamine transferring between the kaolinite interlayer region and the solution phase by the ABF method (lower panel). For CTAC and dodecylamine, the solvent in the solution phase is methanol; for stearate, the solvent is water. CTAC (in light green color) between the kaolinite interlayer and the bulk methanol along the reaction coordinate is shown in the snapshot; methanol molecules are displayed in line style; and kaolinite layers are displayed in the polyhedron.