Molecular Dynamics Simulations of Sulfobetaine-Type Zwitterionic Surfactant at the Decane/Water Interface

作者：Xue, Chunlong; Qu, Guangmiao^*; Han, Ying; Li, Siqi; Gao, Xiang; Ding, Wei

来源：Journal of Dispersion Science and Technology, 2016, 37(10): 1480-1485.

DOI：10.1080/01932691.2015.1113882

• Interfacial behavior
• interfacial tension (IFT)
• molecular dynamics simulation
• sulfobetaine-type zwitterionic surfactant

Automated Topology Builder (ATB) and GAMESS (US) were used to build the model of a new sulfobetaine-type zwitterionic surfactant. And a serious of molecular dynamics simulations of the new sulfobetaine-type zwitterionic surfactant were performed at the decane/water interface by GROMACS, the influence of surfactant structure to the interfacial properties was investigated. The results show that the surfactant molecules can adsorb at the decane/water interface closely and reduce the interfacial tension significantly between decane and water. In another word, the model of the sulfobetaine-type zwitterionic surfactant is correct. The minimum interfacial tension could reach up to 1.6 mNm(-1) when the number of surfactants was up to 134, which corresponds to the critical micelle concentration and consistent with the experimental values of the system.

• 出版日期2016
• 单位东北石油大学