A quantum mechanics (QM) method has been used to calculate molecular properties of sodium dodecylbenzenesulfonate (SDBS) in vacuum and in solution. Furthermore, molecular dynamics (MD) simulations have been used to determine the dynamic behavior of SDBS moving from the bulk solution to the air/water interface. QM calculations suggest that two head-group oxygen atoms on each surfactant molecule interact with a Na+ ion, despite the availability of three oxygen atoms in the head group. MD simulations showed that the Na+ ion must overcome the energy barrier between two solvent layers around the head group to form stable ion pair in solution, which is consistent with experimental results. In the simulation, in moving from the bulk to the interface. SDBS can aggregate in a short time, and the adsorption adopts a preferred orientation. The results indicate that formation of favorable hydrophobic interactions of the surfactant alkyl chains is the origin of interfacial adsorption of SDBS. Crown Copyright (C) 2010 Published by Elsevier Inc. All rights reserved.