The cloud point phenomenon of ionic surfactants: A view from molecular dynamics and metadynamics simulation

doi:10.1016/j.molliq.2018.08.061

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	The cloud point phenomenon of ionic surfactants: A view from molecular dynamics and metadynamics simulation
	Liu, Guokui 1; Feng, Jin 2; Wang, Honglei 3; Gao, Fengfeng 2,4; Wei, Yaoyao 2; Xia, Qiying 1; Yuan, Shiling 3
	2018-11-01
发表期刊	JOURNAL OF MOLECULAR LIQUIDS
ISSN	0167-7322
卷号	269 页码:298-303
摘要	Molecular dynamics (MD) and metadynamics simulations were used to give an understanding on the cloud point phenomenon of ionic surfactants. Meanwhile, the differences between tetrabutylammonium interactions with dodecyl sulfate (DS-) and alkyl carboxylate (C12) micelles are discussed. Micelle ionization degree (alpha), binding patterns between the counterions and micelle, potential of mean force (PMF), and intermicellar interactions were characterized to present a reasonable explanation on the different behaviors of tetrabutylammonium alkyl carboxylate (TBAC) and tetrabutylammonium dodecyl sulfate (TBADS). Free energy profiles indicate that three bridging models exist between TBADS micelles. This will be the fundamental intermicellar model to interpret the cloud point phenomenon of TBADS ionic surfactants and other analogous systems. (C) 2018 Elsevier B.V. All rights reserved.
关键词	Molecular dynamics Metadynamics simulations Cloud point Tetrabutylammonium dodecyl sulfate
DOI	10.1016/j.molliq.2018.08.061
关键词[WOS]	TETRABUTYLAMMONIUM DODECYL-SULFATE ; SELF-ASSOCIATION BEHAVIOR ; ANIONIC SURFACTANTS ; MICELLAR GROWTH ; AGGREGATION ; COUNTERION ; SYSTEMS ; SODIUM ; PHASE ; SANS
语种	英语
资助项目	Natural Science Foundation of China[21573130]
WOS研究方向	Chemistry ; Physics
项目资助者	Natural Science Foundation of China
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000447482500033
出版者	ELSEVIER SCIENCE BV
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/11342
专题	中国科学院青岛生物能源与过程研究所
通讯作者	Liu, Guokui; Xia, Qiying; Yuan, Shiling
作者单位	1.Linyi Univ, Sch Chem & Chem Engn, Linyi 276000, Peoples R China 2.Shandong Univ, Key Lab Colloid & Interface Chem, Jinan 250100, Shandong, Peoples R China 3.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China 4.Zibo Vocat Inst, Chem Engn Dept, Zibo 255314, Peoples R China
推荐引用方式 GB/T 7714	Liu, Guokui,Feng, Jin,Wang, Honglei,et al. The cloud point phenomenon of ionic surfactants: A view from molecular dynamics and metadynamics simulation[J]. JOURNAL OF MOLECULAR LIQUIDS,2018,269:298-303.
APA	Liu, Guokui.,Feng, Jin.,Wang, Honglei.,Gao, Fengfeng.,Wei, Yaoyao.,...&Yuan, Shiling.(2018).The cloud point phenomenon of ionic surfactants: A view from molecular dynamics and metadynamics simulation.JOURNAL OF MOLECULAR LIQUIDS,269,298-303.
MLA	Liu, Guokui,et al."The cloud point phenomenon of ionic surfactants: A view from molecular dynamics and metadynamics simulation".JOURNAL OF MOLECULAR LIQUIDS 269(2018):298-303.