Molecular Dynamics Simulations of Sulfobetaine-Type Zwitterionic Surfactant at the Decane/Water Interface |
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Authors: | Chunlong Xue Ying Han Siqi Li Xiang Gao Wei Ding |
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Affiliation: | 1. Provincial Key laboratory of Oil &2. Gas Chemical Technology, College of Chemistry and Chemical Engineering, Northeast Petroleum University, Daqing, China;3. CNOOCSafety &4. Technology Services Co., Ltd, Tanggu, Tianjin, China |
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Abstract: | 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 mN · m?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. |
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Keywords: | Interfacial behavior interfacial tension (IFT) molecular dynamics simulation sulfobetaine-type zwitterionic surfactant |
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