dc.contributor.author | Liu, Bing | |
dc.contributor.author | Tang, Xinpeng | |
dc.contributor.author | Fang, Wenjing | |
dc.contributor.author | Li, Xiaoqi | |
dc.contributor.author | Zhang, Jun | |
dc.contributor.author | Zhang, Zhiliang | |
dc.contributor.author | Shen, Yue | |
dc.contributor.author | Yan, Youguo | |
dc.contributor.author | Sun, Xiao-Li | |
dc.contributor.author | He, Jianying | |
dc.date.accessioned | 2019-05-06T13:41:07Z | |
dc.date.available | 2019-05-06T13:41:07Z | |
dc.date.created | 2016-10-03T10:21:30Z | |
dc.date.issued | 2016 | |
dc.identifier.citation | Physical Chemistry, Chemical Physics - PCCP. 2016, 42 (18), 29156-29163. | nb_NO |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | http://hdl.handle.net/11250/2596656 | |
dc.description.abstract | The reverse micelles (RMs) in supercritical CO2 (scCO2) are promising alternatives for organic solvents, especially for both polar and non-polar components are involved. Fluorinated surfactants, particularly the double-chain fluorocarbon surfactants, are appropriate to form well-structured RMs in scCO2. The mechanisms inherent to the self-assembly of the surfactants in scCO2 are still subject to discussion. In this study, molecular dynamics simulations were performed to investigate the self-aggregation behavior of di-CF4 based RM in scCO2 and a stable and spherical RM is formed. The dynamics process and the self-assembly structure in the RM reveal a three-step mechanism to form the RM, that is, small RMs, rod-like RMs and the fusion of rod-like RMs. The Hydrogen-bonds between headgroups and water molecules, and the salt bridges linking Na+, headgroups and water molecules enhance the interfacial packing efficiency of the surfactant. The result shows the di-CF4 molecule has the high surfactant coverage at the RM interface, implying the high CO2-philicity. This mainly results from the bend of the short chain (C-COO-CH2-(CF2)3-CF3) due to the flexible carboxyl group. The microscopic insight provides in this study is helpful to understand the surfactant self-assembly phenomena and design new CO2-philic surfactants. | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | Royal Society of Chemistry | nb_NO |
dc.title | Molecular dynamics study of di-CF4 based reverse micelles in supercritical CO2 | nb_NO |
dc.title.alternative | Molecular dynamics study of di-CF4 based reverse micelles in supercritical CO2 | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | nb_NO |
dc.description.version | publishedVersion | nb_NO |
dc.source.pagenumber | 29156-29163 | nb_NO |
dc.source.volume | 42 | nb_NO |
dc.source.journal | Physical Chemistry, Chemical Physics - PCCP | nb_NO |
dc.source.issue | 18 | nb_NO |
dc.identifier.doi | 10.1039/c6cp04253h | |
dc.identifier.cristin | 1388923 | |
dc.relation.project | Norges forskningsråd: 234626 | nb_NO |
dc.description.localcode | This article will not be available due to copyright restrictions (c) 2016 by Royal Society of Chemistry | nb_NO |
cristin.unitcode | 194,64,45,0 | |
cristin.unitname | Institutt for konstruksjonsteknikk | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 2 | |