Molecular dynamics simulation of shape and structure evolution of preassembled cylindrical cetyltrimethylammonium bromide micelles induced by octanol
文献类型：期刊论文
| 作者 | 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
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| 刊名 | Colloids and Surfaces A: Physicochemical and Engineering Aspects
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| 出版日期 | 2014 |
| 卷号 | 457页码:152-159 |
| 关键词 | Molecular dynamics simulation Micelles CTAB Octanol |
| ISSN号 | 0927-7757 |
| 通讯作者 | 郝京城 |
| 英文摘要 | 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. |
| 收录类别 | SCI |
| 资助信息 | the NSFC (Grant Nos. 21033005;21273134);the Shandong Provincal Natural Science foundation (No. ZR2013BM015), China |
| 语种 | 英语 |
| WOS记录号 | WOS:000340340600020 |
| 源URL | [http://210.77.64.217/handle/362003/18282]  |
| 专题 | 兰州化学物理研究所_固体润滑国家重点实验室 |
| 作者单位 | 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 |
| 推荐引用方式 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.(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. |
入库方式： OAI收割
来源：兰州化学物理研究所
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