Knowledge Management System Of Institute of process engineering,CAS
| Exploration of the Adsorption Kinetics of Surfactants at the Water-Oil Interface via Grand-Canonical Molecular Dynamics Simulations | |
| Yang, Xue-Dan1,2,3; Chen, Wei3,4,5; Ren, Ying3,4,6; Chu, Liang-Yin1,2 | |
| 2022-01-25 | |
| Source Publication | LANGMUIR
 |
| ISSN | 0743-7463 |
| Volume | 38Issue:3Pages:1277-1286 |
| Abstract | 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. |
| DOI | 10.1021/acs.langmuir.1c03205 |
| Language | 英语 |
| WOS Keyword | SODIUM DODECYL-SULFATE ; OIL/WATER INTERFACE ; COMPUTER-SIMULATIONS ; NONIONIC SURFACTANTS ; AGGREGATION NUMBERS ; AQUEOUS-SOLUTIONS ; IONIC LIQUIDS ; TENSION ; PHASE ; MIXTURES |
| Funding Project | 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 Research Area | Chemistry ; Materials Science |
| WOS Subject | Chemistry, Multidisciplinary ; Chemistry, Physical ; Materials Science, Multidisciplinary |
| Funding Organization | 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 |
| WOS ID | WOS:000763460000042 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/52193 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Chen, Wei; Ren, Ying; Chu, Liang-Yin |
| Affiliation | 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 |
| First Author Affilication | Center of lonic Liquids and Green Engineering |
| Corresponding Author Affilication | Center of lonic Liquids and Green Engineering |
| Recommended Citation 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. |
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