Dissipative particle dynamics simulation of the phase behavior and microstructure of CTAB/octane/1-butanol/water microemulsion

摘要

In this paper dissipative particle dynamics (DPD) has been used to predict the phase behavior and microstructure of Cetyltrimethylammonium bromide (CTAB)/octane/1-butanol/water system. The dynamics process for the formation of water/oil (w/o) microstructure can be well reproduced by the method. The effect of octane on the microstructure has been studied by varying octane concentration. By the analysis of the simulated interface tension and microstructure, their phase diagram has been fabricated, which is consistent with experimental result. The mesoscopic properties of microemulsion, such as micelle shape, density distribution of water in the micelle, interfacial tension, can inform us the relation between micelle bulks and component ratio. By adjusting the bulk and figure of the micelles, the expected nanometer structure material can be synthesized with controlled structure according to the phase diagram. (C) 2007 Elsevier B.V. All rights reserved.