Molecular Dynamics Simulations of Ammonium Surfactant Monolayers at the Heptane/Water Interface

doi:10.1021/jp905989u

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	Molecular Dynamics Simulations of Ammonium Surfactant Monolayers at the Heptane/Water Interface
	Wu, Rongliang 1; Deng, Manli 1,2; Kong, Bin 1; Wang, Yilin 1,2; Yang, Xiaozhen 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2009-09-24
卷号	113 期号:38 页码:12680-12686
ISSN号	1520-6106
DOI	10.1021/jp905989u
英文摘要	Molecular dynamics simulations have been performed on the monolayers of dodecyltrimethylammonium bromide and gemini surfactants 12-S-12 with S = 3, 6, and 12 at the n-heptane/water interfaces. The normal density profiles of the interface show that the distributions of surfactants at the liquid/liquid interface are significantly broader than those at air/water interfaces from comparisons with neutron reflection experiments and previous simulations. The spacers of 12-3-12 and 12-6-12 do not migrate much from the interface, while that of 12-12-12 tends to bend into the oil phase. The conformation of the surfactants shows that the spacers are more flexible than the tails. The characteristic angles of the surfactant well depict the geometry of the surfactants at the interface. The connected N(+)s of 12-3-12 and 12-6-12 have a prominent peak in the radial distribution functions, while those of 12-12-12 have nearly the same peak with those not connected. It is also found by three-dimensional spatial distribution functions that water molecules and bromide ions prefer to be shared between the positively charged methyl or rnethylene groups.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000269747300010
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/68497]
专题	中国科学院化学研究所
通讯作者	Wang, Yilin
作者单位	1.Chinese Acad Sci, Inst Chem, Joint Lab Polymer Sci & Mat, State Key Lab Polymer Sci & Engn,BNLMS, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, Key Lab Colloid & Interface Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Wu, Rongliang,Deng, Manli,Kong, Bin,et al. Molecular Dynamics Simulations of Ammonium Surfactant Monolayers at the Heptane/Water Interface[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2009,113(38):12680-12686.
APA	Wu, Rongliang,Deng, Manli,Kong, Bin,Wang, Yilin,&Yang, Xiaozhen.(2009).Molecular Dynamics Simulations of Ammonium Surfactant Monolayers at the Heptane/Water Interface.JOURNAL OF PHYSICAL CHEMISTRY B,113(38),12680-12686.
MLA	Wu, Rongliang,et al."Molecular Dynamics Simulations of Ammonium Surfactant Monolayers at the Heptane/Water Interface".JOURNAL OF PHYSICAL CHEMISTRY B 113.38(2009):12680-12686.