Molecular dynamics simulation of cetyltrimethylammonium bromide and sodium octyl sulfate mixtures: aggregate shape and local surfactant distribution

CORC > 兰州化学物理研究所 > 中国科学院兰州化学物理研究所 > 固体润滑国家重点实验室

	Molecular dynamics simulation of cetyltrimethylammonium bromide and sodium octyl sulfate mixtures: aggregate shape and local surfactant distribution
	Chen JF(陈景飞)1,4 ; Hao JC(郝京诚)1,2,3
刊名	Physical Chemistry Chemical Physics
	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.
学科主题	材料科学与物理化学
WOS标题词	Science & Technology ; Physical Sciences
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
内容类型	期刊论文
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.