Molecular Dynamics Simulation of Sodium Dodecyl Benzene Sulfonate Aggregation on Silica Surface

作者：Song Qi Sheng; Guo Xin Li; Yuan Shi Ling^*; Liu Cheng Bu

来源：Acta Physico - Chimica Sinica, 2009, 25(6): 1053-1058.

• Solid/liquid interface
• Anionic surfactant
• Molecular dynamics simulation

We performed molecular dynamics (MID) simulations to investigate anionic surfactant sodium dodecyl benzene sulfonate (SDBS) adsorption onto a silica surface from solution. Various water phases of different thickness were constructed to investigate the difference between the solid/liquid and the air/liquid interface. We found that surfactant molecules adsorbed on silica surfaces within a short simulation time and they formed a surfactant layer via an interaction between the hydrophobic alkyl chain and the SiO(2) surface. With an increase in water phase, one hemi-cylindrical micelle with a hydrophobic core formed on the SiO(2) surface when a large amount of surfactant molecules adsorbed. The potential of mean force potential between the polar head of the surfactant and Na(+) ions or water molecules shows that the dissociation energy barrier is much larger than the combination energy barrier leading to more Na(+) ions gathering around the polar head and fewer Na(+) in solution. SDBS and water molecules can form complexes through H-bonding at the air/liquid or solid/liquid interface. Simulation results show that molecular dynamics can be used as an adjunct and can provide necessary information for microstructural property experiments.

• 出版日期2009-6
• 单位山东大学