Molecular dynamics simulations on tetraalkylammonium interactions with dodecyl sulfate micelles at the air/water interface
文献类型：期刊论文
| 作者 | Liu, Guokui1; Li, Ruoxue1; Wei, Yaoyao1; Gao, Fengfeng1,2; Wang, Honglei3; Yuan, Shiling1; Liu, Chengbu1 |
| 刊名 | JOURNAL OF MOLECULAR LIQUIDS
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：青岛生物能源与过程研究所
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