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Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations
Liu, Yawei1; Wei JC(韦佳辰)2,3,4; Frenkel, Daan5; Widmer-Cooper, Asaph1,6
发表期刊MOLECULAR SIMULATION
2022
卷号48期号:10页码:872-881
ISSN0892-7022
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.

关键词Gold nanorod cetyltrimethylammonium bromide dissipative particle dynamics ligand bilayer
DOI10.1080/08927022.2021.1948546
收录类别SCI ; EI
语种英语
WOS记录号WOS:000670831700001
关键词[WOS]MICROSCOPIC ORIGIN ; NANORODS ; NANOPARTICLES ; SURFACTANTS ; MECHANISM ; GROWTH
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
资助项目Australian Research Council[CE170100026]
项目资助者Australian Research Council
论文分区Q3
力学所作者排名2
RpAuthorWidmer-Cooper, Asaph
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://dspace.imech.ac.cn/handle/311007/87041
专题非线性力学国家重点实验室
作者单位1.Univ Sydney, Sch Chem, ARC Ctr Excellence Exciton Sci, Sydney, NSW, Australia;
2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing, Peoples R China;
3.Chinese Acad Sci, Inst Mech, Beijing Key Lab Engn Construct & Mech, Beijing, Peoples R China;
4.Shenzhen Bay Lab, Shenzhen, Peoples R China;
5.Univ Cambridge, Dept Chem, Cambridge, England;
6.Univ Sydney, Nano Inst, 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,2022,48,10,:872-881.Rp_Au:Widmer-Cooper, Asaph
APA Liu, Yawei,Wei JC,Frenkel, Daan,&Widmer-Cooper, Asaph.(2022).Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations.MOLECULAR SIMULATION,48(10),872-881.
MLA Liu, Yawei,et al."Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations".MOLECULAR SIMULATION 48.10(2022):872-881.
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