Molecular dynamics simulations on tetraalkylammonium interactions with dodecyl sulfate micelles at the air/water interface

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	Molecular dynamics simulations on tetraalkylammonium interactions with dodecyl sulfate micelles at the air/water interface
	Liu, Guokui 1; Li, Ruoxue 1; Wei, Yaoyao 1; Gao, Fengfeng 1,2; Wang, Honglei 3; Yuan, Shiling 1; Liu, Chengbu 1
刊名	JOURNAL OF MOLECULAR LIQUIDS
	2016-10-01
卷号	222 页码:1085-1090
关键词	Molecular dynamics Tetrabutylammonium Dodecyl sulfate Mixed adsorption layer
英文摘要	Different Tetraalkylammonium (TAA(+)) counterions including tetramethylammonium (TMA(+)), tetraethylammonium (TEA(+)), tetrapropylammonium (TPA(+)) and tetrabutylammonium (TBA(+)) with dodecyl sulfate (DS-) at the air/water interface were studied with atom molecular dynamics (MD) simulations. Structural properties such as the distribution of polar head at the interface, probability of gauche defects, order parameters, length and angle distributions were investigated. The counterions and DS- form mixed adsorption layer. Our results show that weak C-H-O hydrogen bonds are formed between the polar head and alkane chains of counterions. The weak hydrogen bonds play an important role in the formation of mixed adsorption layer. Mainly four interaction patterns exit between TAA(+) and DS- ions, in which binding pattern II, representing that two terminal methyl groups of TAA(+) penetrate into the monolayer, is the most favorable one. (C) 2016 Elsevier B.V. All rights reserved.
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]	SUM-FREQUENCY SPECTROSCOPY ; COMPUTER-SIMULATION ; ANIONIC SURFACTANTS ; IONIC SURFACTANTS ; SODIUM ; COUNTERION ; ADSORPTION ; DEPENDENCE ; SOLVATION ; STABILITY
收录类别	SCI
语种	英语
WOS记录号	WOS:000384784400131
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/9064]
专题	青岛生物能源与过程研究所_单细胞中心
作者单位	1.Shandong Univ, Key Lab Colloid & Interface Chem, Jinan 250100, Peoples R China 2.Zibo Vocat Inst, Dept Chem Engn, Zibo 255314, Peoples R China 3.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China
推荐引用方式 GB/T 7714	Liu, Guokui,Li, Ruoxue,Wei, Yaoyao,et al. Molecular dynamics simulations on tetraalkylammonium interactions with dodecyl sulfate micelles at the air/water interface[J]. JOURNAL OF MOLECULAR LIQUIDS,2016,222:1085-1090.
APA	Liu, Guokui.,Li, Ruoxue.,Wei, Yaoyao.,Gao, Fengfeng.,Wang, Honglei.,...&Liu, Chengbu.(2016).Molecular dynamics simulations on tetraalkylammonium interactions with dodecyl sulfate micelles at the air/water interface.JOURNAL OF MOLECULAR LIQUIDS,222,1085-1090.
MLA	Liu, Guokui,et al."Molecular dynamics simulations on tetraalkylammonium interactions with dodecyl sulfate micelles at the air/water interface".JOURNAL OF MOLECULAR LIQUIDS 222(2016):1085-1090.