ICCAS OpenIR
Molecular Dynamics Simulations of Ammonium Surfactant Monolayers at the Heptane/Water Interface
Wu, Rongliang1; Deng, Manli1,2; Kong, Bin1; Wang, Yilin1,2; Yang, Xiaozhen1
2009-09-24
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
Volume113Issue:38Pages:12680-12686
AbstractMolecular 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.
DOI10.1021/jp905989u
Indexed BySCI
Language英语
WOS IDWOS:000269747300010
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68498
Collection中国科学院化学研究所
Corresponding AuthorWang, Yilin
Affiliation1.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
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wu, Rongliang]'s Articles
[Deng, Manli]'s Articles
[Kong, Bin]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wu, Rongliang]'s Articles
[Deng, Manli]'s Articles
[Kong, Bin]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wu, Rongliang]'s Articles
[Deng, Manli]'s Articles
[Kong, Bin]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.