Electric-Field-Induced Interface Behavior of Dodecyl Sulfate with Large Organic Counterions: A Molecular Dynamics
Jianchuan Liu1,2, Xun Li3, Jian Hou2,4
1CAS Key Laboratory of Organic Solids, CAS Research/Education Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Abstract:
Dodecyl sulfate with tetramethylammonium counterions has been employed to systematically investigate the influence of different static electric fields on molecular structural properties, surface tension, by adopting molecular dynamics (MD) simulations with IR and sum frequency generation (SFG) spectrum calculations. The results indicated that dodecyl sulfate (DS-) and large organic TMA+ counterions can form a mixed adsorption layer in which one head group of DS- is surrounded by two tetramethylammonium (TMA+) and one water molecule. Additionally, it was observed that the surface tension significantly decreases with the increasing static electric field strength since the surfactant stands straighter at the interface as the electric field increases. The result can be instructively adopted in the manufacturing field to control surface tension. Moreover, it was found that the SFG stretch intensities of methylene decrease and the stretch intensities of the methyl group increase with increasing static electric fields. The result indicated that the static electric fields can make DS- more orderly and upright at the interface.
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