A molecular dynamics study on two promising green surfactant micelles of choline dodecyl sulfate and laurate

doi:10.1039/c6ra16536b

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	A molecular dynamics study on two promising green surfactant micelles of choline dodecyl sulfate and laurate
	Wei, Yaoyao 1; Wang, Honglei 2; Liu, Guokui 1; Wang, Zhongni 3; Yuan, Shiling 1
	2016
发表期刊	RSC ADVANCES
卷号	6 期号:87 页码:84090-84097
摘要	Two green surfactants, made by dodecyl sulfate (DS-) and laurate (C12) with equimolar choline (Ch(+)) components as counterions, are studied through all-atom molecular dynamics simulations. Ion-pairing between head groups and choline ions is directly analysed at the molecular level, including counter-ion binding patterns, intensity and stability. Six binding patterns exist in these two micelles. Differently, hydroxyl groups of choline in ChDS micelles have more potential to penetrate into the micelle while they are more likely to be exposed to the aqueous solution in ChC micelles. Properties of the micelle surface are also studied, giving an intuitive description of charge distribution on the micelle surface. Further, we perform a study of one pyrene (Py) molecule solubilized into the micelle to understand the relation between properties and applications.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1039/c6ra16536b
关键词[WOS]	FATTY-ACIDS ; CARBOXYLATE SURFACTANTS ; PHASE-BEHAVIOR ; FORCE-FIELD ; SIMULATIONS ; WATER ; IONS ; SOLUBILIZATION ; AGGREGATION ; SOLVATION
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
项目资助者	Natural Science Foundation of China(21573130)
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000384129300067
引用统计	被引频次：19[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/9077
专题	单细胞中心组群
作者单位	1.Shandong Univ, Key Lab Colloid & Interface Chem, Jinan 250100, Peoples R China 2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China 3.Shandong Normal Univ, Shandong Univ, Coll Chem Chem Engn & Mat Sci, Collaborat Innovat Ctr Funct Probes Chem Imaging, Jinan 250014, Peoples R China
推荐引用方式 GB/T 7714	Wei, Yaoyao,Wang, Honglei,Liu, Guokui,et al. A molecular dynamics study on two promising green surfactant micelles of choline dodecyl sulfate and laurate[J]. RSC ADVANCES,2016,6(87):84090-84097.
APA	Wei, Yaoyao,Wang, Honglei,Liu, Guokui,Wang, Zhongni,&Yuan, Shiling.(2016).A molecular dynamics study on two promising green surfactant micelles of choline dodecyl sulfate and laurate.RSC ADVANCES,6(87),84090-84097.
MLA	Wei, Yaoyao,et al."A molecular dynamics study on two promising green surfactant micelles of choline dodecyl sulfate and laurate".RSC ADVANCES 6.87(2016):84090-84097.