The aggregation behavior of N-decyl-N-methylmorpholinium bromide (DMMB) in aqueous solutions was systematically investigated by experimental measurements and molecular simulation, including surface tension, electrical conductivity, fluorescence measurement, 1 H NMR and dissipative particle dynamic (DPD) simulation. The critical micelle concentration (cmc) of DMMB which was obtained by different techniques showed a pretty good agreement. From the surface tension measurements, a series of surface adsorption properties such as surface tension at the cmc (γ cmc ), effectiveness of surface tension reduction ( Q cmc ), maximum surface excess concentration (Γ max ), minimum surface area per molecule (A min ), were determined. The cmc values and a variety of thermodynamic parameters (ΔG 0 m , ΔH 0 m and ΔS 0 m ) of micellization in the temperature range of 25-45 C were obtained via electrical conductivity experiments. In the investigated temperature range, the thermodynamic parameters reveal that micelle formation is entropy-driven. Furthermore, micelle aggregation number (N agg ) of DMMB was calculated through the fluorescence measurement. Analysis of the 1 H NMR spectrum indicates the micelle formation mechanism. The DPD simulation reflects the process of micro-phase separation. From the simulation results, at concentrations higher than cmc, spherical micelles can be formed. The investigation of DMMB micelles may help us gain a better understanding about surfactant micellization process and expand the range of potential application in materials science.