CAS OpenIR
Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow
Ren, Ying1,2; Zhang, Qiang1,3; Yang, Ning1,2; Xu, Ji1,2; Liu, Jialin1,4; Yang, Ruixin1,3; Kunkelmann, Christian5; Schreiner, Eduard5; Holtze, Christian5; Muelheims, Kerstin5; Sachweh, Bernd6
2019-06-01
Conference Name9th International Conference on Formulation
Source PublicationPARTICUOLOGY
Volume44
Pages36-43
Conference DateOCT 15-18, 2017
Conference PlaceBeijing, PEOPLES R CHINA
Author of SourceChinese Acad Sci, Inst Proc Engn, Chinese Soc Particuol
Funding OrganizationNational Natural Science Foundation of China on the Mesoscience Program ; Research Center for Mesoscience at the Institute of Process Engineering, Chinese Academy of Sciences ; Chinese Academy of Sciences ; Open Research Fund of State Key Laboratory of Multiphase Complex Systems
PublisherELSEVIER SCIENCE INC
AbstractSurfactants are extensively used in many chemical products to improve their stability, appearance, texture, and rheology. Precise control of the emulsion droplet size distribution, which depends on the characteristics of the surfactant used, is important for target-oriented product design. A complete understanding of the structures and dynamics of emulsion droplets at the reactor level requires coupling of two mesoscale physical constraints, that at the interfacial level, i.e., smaller than a single droplet (Mesoscale-1), and that at the device level, i.e., larger than a single droplet (Mesoscale-2). In this work, the structures and adsorption kinetics of Mesoscale-1 surfactant molecules were studied via coarse-grained molecular dynamics. A non-equilibrium model that could introduce stable shear flow into the simulation box was used to investigate the interfacial structures at the droplet interface under different shear rates. The configurations of the surfactant molecules and adsorption amounts were compared with those obtained without flow. The adsorption kinetics for different shear rates were compared to determine the effects of hydrodynamic interactions. The dominant mechanisms governing the dynamic structures can thus be summarized as maximization of the adsorption density at the interface and minimization of flow resistance in the bulk phase (water and/or oil molecules). A scheme for coupling between Mesoscale-1 and Mesoscale-2 is proposed. This method is promising for the incorporation of interfacial structure effects into the hydrodynamics at the reactor device level for the manipulation of chemical products. (C) 2019 Chinese Society of Particuology and Institute of Process Engineering, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
KeywordSurfactant adsorption Molecular dynamics simulation Mesoscale modeling Shear flow
DOI10.1016/j.partic.2018.09.002
Funding ProjectNational Natural Science Foundation of China on the Mesoscience Program[91434104] ; Research Center for Mesoscience at the Institute of Process Engineering, Chinese Academy of Sciences[COM2015A005] ; Chinese Academy of Sciences[XXH13506-301] ; Open Research Fund of State Key Laboratory of Multiphase Complex Systems[MPCS-2017-D-01]
Language英语
WOS Research AreaEngineering ; Materials Science
WOS SubjectEngineering, Chemical ; Materials Science, Multidisciplinary
WOS IDWOS:000468708400006
Citation statistics
Document Type会议论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/28974
Collection中国科学院过程工程研究所
Corresponding AuthorRen, Ying
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, POB 353, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Ctr Mesosci COM, POB 353, Beijing 100190, Peoples R China
3.China Univ Petr, Beijing 102249, Peoples R China
4.Univ Shanghai Sci & Technol, Shanghai 200093, Peoples R China
5.BASF SE, D-67056 Ludwigshafen, Germany
6.BASF Adv Chem Co Ltd, Shanghai 200137, Peoples R China
Recommended Citation
GB/T 7714
Ren, Ying,Zhang, Qiang,Yang, Ning,et al. Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow[C]//Chinese Acad Sci, Inst Proc Engn, Chinese Soc Particuol:ELSEVIER SCIENCE INC,2019:36-43.
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