Insights into the Assembly of the Pseudogemini Surfactant at the Oil/Water Interface: A Molecular Simulation Study

The interfacial assembly process and configuration of the pseudogemini surfactant fabricated by sodium dodecyl benzene sulfonate (SDBS) and 4,4′-oxydianilinium chloride (ODC) were studied using quantum mechanical calculations and molecular dynamics (MD) simulations. The MD simulation results reveale...

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Published in:Langmuir 2020-02, Vol.36 (7), p.1839-1847
Main Authors: Jia, Han, Lian, Peng, Yan, Hui, Han, Yugui, Wang, Qiuxia, Dai, Jiajun, Wang, Shaoyan, Tian, Zihao, Wang, Daofan
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cited_by cdi_FETCH-LOGICAL-a348t-e9ea74acc34011ae73c22019043983ff097a839b58511ad18eddf7007ad24f3
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container_end_page 1847
container_issue 7
container_start_page 1839
container_title Langmuir
container_volume 36
creator Jia, Han
Lian, Peng
Yan, Hui
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Wang, Shaoyan
Tian, Zihao
Wang, Daofan
description The interfacial assembly process and configuration of the pseudogemini surfactant fabricated by sodium dodecyl benzene sulfonate (SDBS) and 4,4′-oxydianilinium chloride (ODC) were studied using quantum mechanical calculations and molecular dynamics (MD) simulations. The MD simulation results revealed that SDBS and ODC showed the vertical and horizontal arrangements at the oil/water interface, respectively, and the interfacial assembled configuration presented an unexpected “H” shape rather than the traditional “U” shape. The radial distribution functions between the head groups and water molecules were employed to explore the effects of the surrounding water molecules on the SDBS/ODC interaction. Furthermore, the results of the nonbonded interaction calculations and the reduced density gradient method directly confirmed that the cation−π interaction should be responsible for the SDBS/ODC assembly mechanism and the final configuration at the oil/water interface.
doi_str_mv 10.1021/acs.langmuir.9b03757
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title Insights into the Assembly of the Pseudogemini Surfactant at the Oil/Water Interface: A Molecular Simulation Study
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