The cloud point phenomenon of ionic surfactants: A view from molecular dynamics and metadynamics simulation
文献类型：期刊论文
| 作者 | Liu, Guokui1; Feng, Jin2; Wang, Honglei3; Gao, Fengfeng2,4; Wei, Yaoyao2; Xia, Qiying1; Yuan, Shiling3 |
| 刊名 | JOURNAL OF MOLECULAR LIQUIDS
 |
| 出版日期 | 2018-11-01 |
| 卷号 | 269页码:298-303 |
| ISSN号 | 0167-7322 |
| 关键词 | Molecular dynamics Metadynamics simulations Cloud point Tetrabutylammonium dodecyl sulfate |
| DOI | 10.1016/j.molliq.2018.08.061 |
| 英文摘要 | 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. |
| WOS关键词 | TETRABUTYLAMMONIUM DODECYL-SULFATE ; SELF-ASSOCIATION BEHAVIOR ; ANIONIC SURFACTANTS ; MICELLAR GROWTH ; AGGREGATION ; COUNTERION ; SYSTEMS ; SODIUM ; PHASE ; SANS |
| 资助项目 | Natural Science Foundation of China[21573130] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCIENCE BV |
| WOS记录号 | WOS:000447482500033 |
| 资助机构 | Natural Science Foundation of China |
| 源URL | [http://ir.qibebt.ac.cn/handle/337004/11341]  |
| 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. |
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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