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Citation: SONG Qi-Sheng, GUO Xin-Li, YUAN Shi-Ling, LIU Cheng-Bu. Molecular Dynamics Simulation of Sodium Dodecyl Benzene Sulfonate Aggregation on Silica Surface[J]. Acta Physico-Chimica Sinica, ;2009, 25(06): 1053-1058. doi: 10.3866/PKU.WHXB20090623 shu

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

1.
Key Laboratory of Colloid and Interface Chemistry, Ministry of Education, Shandong University, Jinan 250100, P. R. China

Received Date: 2 February 2009
Available Online: 9 April 2009

We performed molecular dynamics (MD) 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 SiO2 surface. With an increase in water phase, one hemi-cylindrical micelle with a hydrophobic core formed on the SiO2 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.
- Solid/liquid interface,
- Anionic surfactant,
- Molecular dynamics simulation
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