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, Y; Zhang, Q; Yang, N; Xu, J; Liu, JL; Yang, RX; Kunkelmann, C; Schreiner, E; Holtze, C; Mulheims, K
刊名	PARTICUOLOGY
	2019
卷号	44 页码:36
关键词	Surfactant adsorption MODEL Molecular dynamics simulation EMULSIFICATION Mesoscale modeling SUSPENSIONS Shear flow ALIGNMENT KINETICS
ISSN号	1674-2001
DOI	10.1016/j.partic.2018.09.002
文献子类	Article; Proceedings Paper
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.
WOS记录号	WOS:000468708400006
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/28172]
专题	中国科学院过程工程研究所
推荐引用方式 GB/T 7714	Ren, Y,Zhang, Q,Yang, N,et al. Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow[J]. PARTICUOLOGY,2019,44:36, 43.
APA	Ren, Y.,Zhang, Q.,Yang, N.,Xu, J.,Liu, JL.,...&Sachweh, Bernd.(2019).Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow.PARTICUOLOGY,44,36.
MLA	Ren, Y,et al."Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow".PARTICUOLOGY 44(2019):36.