Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow

doi:10.1016/j.partic.2018.09.002

	Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow
	Ren, Ying 1,2; Zhang, Qiang 1,3; Yang, Ning 1,2; Xu, Ji 1,2; Liu, Jialin 1,4; Yang, Ruixin 1,3; Kunkelmann, Christian 5; Schreiner, Eduard 5; Holtze, Christian 5; Muelheims, Kerstin 5
	2019-06-01
会议日期	OCT 15-18, 2017
会议地点	Beijing, PEOPLES R CHINA
关键词	Surfactant adsorption Molecular dynamics simulation Mesoscale modeling Shear flow
卷号	44
DOI	10.1016/j.partic.2018.09.002
页码	36-43
英文摘要	Surfactants 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.
源文献作者	Chinese Acad Sci, Inst Proc Engn, Chinese Soc Particuol
会议录	PARTICUOLOGY
资助机构	National 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
会议录出版者	ELSEVIER SCIENCE INC
语种	英语
资助项目	National 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]
ISSN号	1674-2001
WOS研究方向	Engineering ; Materials Science
WOS记录号	WOS:000468708400006
WOS关键词	MODEL ; EMULSIFICATION ; SUSPENSIONS ; ALIGNMENT ; KINETICS
内容类型	会议论文
源URL	[http://ir.ipe.ac.cn/handle/122111/28974]
专题	中国科学院过程工程研究所
通讯作者	Ren, Ying
作者单位	1.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
推荐引用方式 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]. 见:. Beijing, PEOPLES R CHINA. OCT 15-18, 2017.