Molecular dynamics simulation of cetyltrimethylammonium bromide and sodium octyl sulfate mixtures: aggregate shape and local surfactant distribution
文献类型：期刊论文
| 作者 | Chen JF(陈景飞)1,4 ; Hao JC(郝京诚)1,2,3
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| 刊名 | Physical Chemistry Chemical Physics
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| 出版日期 | 2013 |
| 卷号 | 15期号:15页码:5563-5571 |
| ISSN号 | 1463-9076 |
| 通讯作者 | 郝京诚 |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 学科主题 | 材料科学与物理化学 |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | SPONTANEOUS VESICLE FORMATION ; DODECYL-SULFATE ; PHASE-BEHAVIOR ; PACKING PARAMETER ; AQUEOUS MIXTURES ; MICELLES ; TRANSITIONS ; INTERFACES ; BILAYERS ; EXCESS |
| 收录类别 | SCI |
| 资助信息 | the NSFC (Grant No. 21033005;21273134);the National Basic Research Program of China (973 Program, 2009CB930103) |
| 语种 | 英语 |
| WOS记录号 | WOS:000316467800032 |
| 公开日期 | 2013-12-30 |
| 源URL | [http://210.77.64.217/handle/362003/4942]  |
| 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 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 |
| 推荐引用方式 GB/T 7714 | Chen JF,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.(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. |
入库方式： OAI收割
来源：兰州化学物理研究所
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