Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations

doi:10.1080/08927022.2021.1948546

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	Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations
	Liu, Yawei 6; Wei JC(韦佳辰)3,4,5; Frenkel, Daan 2; Widmer-Cooper, Asaph 1,6
刊名	MOLECULAR SIMULATION
	2021-07-08
页码	10
关键词	Gold nanorod cetyltrimethylammonium bromide dissipative particle dynamics ligand bilayer
ISSN号	0892-7022
DOI	10.1080/08927022.2021.1948546
通讯作者	Widmer-Cooper, Asaph(asaph.widmer-cooper@sydney.edu.au)
英文摘要	In this study, we developed a coarse-grained model based on the dissipative particle dynamics (DPD) method to investigate the aggregates of the cetyltrimethylammonium bromide (CTAB) molecules on gold surfaces including nanoparticles. We adopted the DPD model for CTAB solutions developed by Mao et al. [Modeling aggregation of ionic surfactants using a smeared charge approximation in dissipative particle dynamics simulations. J Phys Chem B. 2015;119:11673-11683] and introduced an attractive interaction between gold (Au) particles and bromide (Br-) ions (i.e. Au-Br- attraction) to bind CTAB molecules onto the gold surface via the electrostatic interactions between their cationic head groups and Br- ions adsorbed on the gold surface. The proposed model with a proper Au-Br- attraction can semi-quantitatively describe the structures of CTAB aggregates on a flat gold surface and around gold nanorods (AuNRs). As the Au-Br- attraction and the CTAB concentration increase, the CTAB aggregates on the gold surface can change from micelles to a compact bilayer structure. In particular, our model predicts that in the CTAB layer, the inner sub-layer may have a higher ligand density than the outer sub-layer. The anisotropic distribution of CTAB molecules around AuNRs is also captured in our model.
分类号	Q3
资助项目	Australian Research Council[CE170100026]
WOS关键词	MICROSCOPIC ORIGIN ; NANORODS ; NANOPARTICLES ; SURFACTANTS ; MECHANISM ; GROWTH
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000670831700001
资助机构	Australian Research Council
其他责任者	Widmer-Cooper, Asaph
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/87040]
专题	力学研究所_非线性力学国家重点实验室
作者单位	1.Univ Sydney, Nano Inst, Sydney, NSW, Australia 2.Univ Cambridge, Dept Chem, Cambridge, England; 3.Shenzhen Bay Lab, Shenzhen, Peoples R China; 4.Chinese Acad Sci, Inst Mech, Beijing Key Lab Engn Construct & Mech, Beijing, Peoples R China; 5.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing, Peoples R China; 6.Univ Sydney, Sch Chem, ARC Ctr Excellence Exciton Sci, Sydney, NSW, Australia;
推荐引用方式 GB/T 7714	Liu, Yawei,Wei JC,Frenkel, Daan,et al. Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations[J]. MOLECULAR SIMULATION,2021:10.
APA	Liu, Yawei,韦佳辰,Frenkel, Daan,&Widmer-Cooper, Asaph.(2021).Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations.MOLECULAR SIMULATION,10.
MLA	Liu, Yawei,et al."Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations".MOLECULAR SIMULATION (2021):10.