| Molecular dynamics simulation of shape and structure evolution of preassembled cylindrical cetyltrimethylammonium bromide micelles induced by octanol | |
| Department | 固体润滑国家重点实验室 |
Jia, Xiangfeng1,2; Chen JF(陈景飞)1 ; Wang BG(王宝刚)1; Liu WM(刘维民)1; Hao JC(郝京诚)1,3; Hao JC(郝京城)
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| 2014 | |
| Source Publication | Colloids and Surfaces A: Physicochemical and Engineering Aspects
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| ISSN | 0927-7757 |
| Volume | 457Pages:152-159 |
| Abstract | United-atomic molecular dynamics simulation was performed to probe the shape and structure evolution of the preassembled cylindrical cetyltrimethylammonium bromide (CTAB) micelles at constant CTAB content with an addition of octanol (C8OH). Without or at low amount of C8OH, e.g., r = C8OH/CTAB ≤1/3, the simulation results indicate that the cylindrical CTAB micelles are unstable and apt to split into smaller spherical-like micelles, which is dominated by CTAB content in terms of the principle of the lowest Gibbs free energy. Specifically, although C8OH and CTAB may form molecule pairs by electrostatic attraction because of the positive charge of CTA+ and the partial negative charge of O in C8OH (the O atom having -0.700 e in our MD simulation) and there are no additional interactions existing between these pairs because the C8OH content is too low. While in the case of r >= 2/3, the micelles become stable and is transformed into rod-like and then disc-like micelles with bilayers. The situation has been changed at the high content of C8OH, a quasi-2D lattice structures begin to form by the electrostatic attraction and the hydrogen bonds. According to the simulation results, this phenomenon can be explained by the distribution of CTAB induced by C8OH. In other words, C8OH as cosurfactants can modify the arrangement of CTAB in aggregates, which result in closer distance between CTAB molecules and lead to the smaller average equilibrium head-group area (a) of the surfactant. Meanwhile, the C8OH molecules embed into the hydrophobic chains of CTAB and increase the average volume ( ν0) of the hydrophobic chains, but do not cause the change of the length (l(0)) of the hydrophobic chains. Therefore, a larger packing parameter (P = ν0/a.l0) can be obtained, which gives rise to the formation of the stable rod-like and disc-like micelles at high C8OH content. |
| Keyword | Molecular Dynamics Simulation Micelles Ctab Octanol |
| DOI | 10.1016/j.colsurfa.2014.05.028 |
| Funding Organization | the NSFC (Grant Nos. 21033005;21273134);the Shandong Provincal Natural Science foundation (No. ZR2013BM015), China |
| Indexed By | SCI |
| If | 2.752 |
| Language | 英语 |
| Funding Project | 空间润滑材料组 |
| compositor | 第一作者单位 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/18282 |
| Collection | 固体润滑国家重点实验室（LSL） |
| Corresponding Author | Hao JC(郝京城) |
| Affiliation | 1.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China 2.Shandong Jianzhu Univ, Sch Municipal & Environm Engn, Jinan 250101, Shandong, Peoples R China 3.Shandong Univ, Minist Educ, Key Lab Colloid & Interface Chem, Jinan 250100, Peoples R China |
| Recommended Citation GB/T 7714 | Jia, Xiangfeng,Chen JF,Wang BG,et al. Molecular dynamics simulation of shape and structure evolution of preassembled cylindrical cetyltrimethylammonium bromide micelles induced by octanol[J]. Colloids and Surfaces A: Physicochemical and Engineering Aspects,2014,457:152-159. |
| APA | Jia, Xiangfeng,Chen JF,Wang BG,Liu WM,Hao JC,&郝京城.(2014).Molecular dynamics simulation of shape and structure evolution of preassembled cylindrical cetyltrimethylammonium bromide micelles induced by octanol.Colloids and Surfaces A: Physicochemical and Engineering Aspects,457,152-159. |
| MLA | Jia, Xiangfeng,et al."Molecular dynamics simulation of shape and structure evolution of preassembled cylindrical cetyltrimethylammonium bromide micelles induced by octanol".Colloids and Surfaces A: Physicochemical and Engineering Aspects 457(2014):152-159. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| LZ01027780.pdf（2741KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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