CAS OpenIR
p 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
2022-01-11
Source PublicationLANGMUIR
ISSN0743-7463
Pages10
AbstractIt 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.
DOI10.1021/acs.langmuir.1c03205
Language英语
WOS KeywordSODIUM DODECYL-SULFATE ; OIL/WATER INTERFACE ; COMPUTER-SIMULATIONS ; NONIONIC SURFACTANTS ; AGGREGATION NUMBERS ; AQUEOUS-SOLUTIONS ; IONIC LIQUIDS ; TENSION ; PHASE ; MIXTURES
Funding ProjectNational 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 AreaChemistry ; Materials Science
WOS SubjectChemistry, Multidisciplinary ; Chemistry, Physical ; Materials Science, Multidisciplinary
Funding OrganizationNational 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 IDWOS:000743237300001
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/51715
Collection中国科学院过程工程研究所
Corresponding AuthorChen, Wei; Ren, Ying; Chu, Liang-Yin
Affiliation1.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
Recommended Citation
GB/T 7714
Yang, Xue-Dan,Chen, Wei,Ren, Ying,et al. p Exploration of the Adsorption Kinetics of Surfactants at the Water- Oil Interface via Grand-Canonical Molecular Dynamics Simulations[J]. LANGMUIR,2022:10.
APA Yang, Xue-Dan,Chen, Wei,Ren, Ying,&Chu, Liang-Yin.(2022).p Exploration of the Adsorption Kinetics of Surfactants at the Water- Oil Interface via Grand-Canonical Molecular Dynamics Simulations.LANGMUIR,10.
MLA Yang, Xue-Dan,et al."p Exploration of the Adsorption Kinetics of Surfactants at the Water- Oil Interface via Grand-Canonical Molecular Dynamics Simulations".LANGMUIR (2022):10.
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