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
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2022 | |
卷号 | 48期号:10页码:872-881 |
ISSN | 0892-7022 |
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 |
DOI | 10.1080/08927022.2021.1948546 |
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 |
RpAuthor | Widmer-Cooper, Asaph |
引用统计 | |
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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