| Molecular dynamics simulation of cetyltrimethylammonium bromide and sodium octyl sulfate mixtures: aggregate shape and local surfactant distribution | |
| Department | 固体润滑国家重点实验室 |
Chen JF(陈景飞)1,4 ; Hao JC(郝京诚)1,2,3; Hao JC(郝京诚)
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| 2013 | |
| Source Publication | Physical Chemistry Chemical Physics
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| ISSN | 1463-9076 |
| Volume | 15Issue:15Pages:5563-5571 |
| Abstract | To examine the self-assembly of cationic-anionic (catanionic) surfactant mixtures, we performed molecular dynamical (MD) simulations at fixed surfactant numbers but different ratios of cationic cetyltrimethylammonium bromide (CTAB) and anionic sodium octyl sulfate (SOS) aqueous mixtures, which were investigated previously (J. Phys. Chem. 1996, 100, 5874-5879). The simulation results show that with an increase of CTAB, there are two different potential aggregation evolving paths. For SOS-rich mixtures, the aggregation transition is sphere-disc-rod, while in CTAB-rich mixtures, it is rod-sphere. Furthermore, a disc micelle model was built to explain the shape of the aggregates with varying compositions of CTAB and SOS. In the model, the surfactant distribution in disc micelles is spontaneously adjusted according to the different curvature of the disc surface. The short-tailed SOS tends to stay in the edge region of high curvature, while in the disc center, where the curvature is very low, equimolar mixing of cationic and anionic surfactants is better for the arrangement of CTAB and SOS. Based on this model, the relation between the shape and composition of CTAB and SOS aggregates is well established by analyzing the local surfactant distribution. These new simulations on the evolving mechanism of aggregate shape are very important for the full understanding of the complex phase behavior in cationic and anionic mixtures and for the self-assembly of other mixed surfactant systems. |
| Subject Area | 材料科学与物理化学 |
| DOI | 10.1039/c3cp43634a |
| Funding Organization | the NSFC (Grant No. 21033005;21273134);the National Basic Research Program of China (973 Program, 2009CB930103) |
| Indexed By | SCI |
| If | 4.198 |
| Language | 英语 |
| compositor | 第一作者单位 |
| WOS Research Area | Chemistry ; Physics |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/4942 |
| Collection | 固体润滑国家重点实验室（LSL） |
| Corresponding Author | Hao JC(郝京诚) |
| Affiliation | 1.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China 2.Shandong Univ, Minist Educ, Key Lab Colloid & Interface Chem, Jinan 250100, Peoples R China 3.Shandong Univ, Minist Educ, Key Lab Special Aggregated Mat, Jinan 250100, Peoples R China 4.Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China |
| Recommended Citation GB/T 7714 | Chen JF,Hao JC,Hao JC. Molecular dynamics simulation of cetyltrimethylammonium bromide and sodium octyl sulfate mixtures: aggregate shape and local surfactant distribution[J]. Physical Chemistry Chemical Physics,2013,15(15):5563-5571. |
| APA | Chen JF,Hao JC,&郝京诚.(2013).Molecular dynamics simulation of cetyltrimethylammonium bromide and sodium octyl sulfate mixtures: aggregate shape and local surfactant distribution.Physical Chemistry Chemical Physics,15(15),5563-5571. |
| MLA | Chen JF,et al."Molecular dynamics simulation of cetyltrimethylammonium bromide and sodium octyl sulfate mixtures: aggregate shape and local surfactant distribution".Physical Chemistry Chemical Physics 15.15(2013):5563-5571. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| 5563-5571.PDF（3238KB） | 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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