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Exploration of the Adsorption Kinetics of Surfactants at the Water-Oil Interface via Grand-Canonical Molecular Dynamics Simulations

文献类型：期刊论文

作者Yang, Xue-Dan1,2,3; Chen, Wei3,4,5; Ren, Ying3,4,6; Chu, Liang-Yin1,2
刊名LANGMUIR
出版日期2022-01-25
卷号38期号:3页码:1277-1286
ISSN号0743-7463
DOI10.1021/acs.langmuir.1c03205
英文摘要It is well-known that surfactants tend to aggregate into clusters or micelles in aqueous solutions due to their special structures, and it is difficult for the surfactant molecules involved in the aggregation to move spontaneously to the oil-water interface. In this article, we developed a new grand-canonical molecular dynamics (GCMD) model to predict the saturated adsorption amount of surfactant with constant concentration of surfactant molecules in the bulk phase, which can prevent surfactants aggregating in the bulk phase and get the atomic details of the interfacial structural change with increase of the adsorption amount through a single GCMD run. The adsorption of anionic surfactant sodium dodecyl sulfate (SDS) at the heptane-water interface was studied to validate the model. The saturated adsorption amount obtained from the GCMD simulation is consistent with the experimental results. The adsorption kinetics of SDS molecules during the simulation can be divided into three stages: linear adsorption stage, transition adsorption stage, and dynamic equilibrium stage. We also carried out equilibrium molecular dynamics (EMD) simulations to compare with GCMD simulation. This GCMD model can effectively reduce the simulation time with correct prediction of the interfacial saturation adsorption. We believe the GCMD method could be especially helpful for the computational study of surfactant adsorption under complex environments or emulsion systems with the adsorption of multiple types of surfactants.
WOS关键词SODIUM DODECYL-SULFATE ; OIL/WATER INTERFACE ; COMPUTER-SIMULATIONS ; NONIONIC SURFACTANTS ; AGGREGATION NUMBERS ; AQUEOUS-SOLUTIONS ; IONIC LIQUIDS ; TENSION ; PHASE ; MIXTURES
资助项目National Natural Science Foundation of China[21973097] ; National Natural Science Foundation of China[91834303] ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China[21821005] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM-2019-A13] ; Open Research Fund of State Key Laboratory of Multiphase Complex Systems[MPCS2021-D-10]
WOS研究方向Chemistry ; Materials Science
语种英语
WOS记录号WOS:000763460000042
出版者AMER CHEMICAL SOC
资助机构National Natural Science Foundation of China ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences ; Open Research Fund of State Key Laboratory of Multiphase Complex Systems
源URL[http://ir.ipe.ac.cn/handle/122111/52192]  
专题中国科学院过程工程研究所
通讯作者Chen, Wei; Ren, Ying; Chu, Liang-Yin
作者单位1.Sichuan Univ, Sch Chem Engn, Chengdu 610065, Sichuan, Peoples R China
2.Sichuan Univ, State Key Lab Polymer Mat Engn, Chengdu 610065, Sichuan, Peoples R China
3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
5.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian 116023, Liaoning, Peoples R China
6.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Yang, Xue-Dan,Chen, Wei,Ren, Ying,et al. Exploration of the Adsorption Kinetics of Surfactants at the Water-Oil Interface via Grand-Canonical Molecular Dynamics Simulations[J]. LANGMUIR,2022,38(3):1277-1286.
APA Yang, Xue-Dan,Chen, Wei,Ren, Ying,&Chu, Liang-Yin.(2022).Exploration of the Adsorption Kinetics of Surfactants at the Water-Oil Interface via Grand-Canonical Molecular Dynamics Simulations.LANGMUIR,38(3),1277-1286.
MLA Yang, Xue-Dan,et al."Exploration of the Adsorption Kinetics of Surfactants at the Water-Oil Interface via Grand-Canonical Molecular Dynamics Simulations".LANGMUIR 38.3(2022):1277-1286.

入库方式： OAI收割

来源：过程工程研究所

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