Dynamic Three-Dimensional Nanowetting Behavior of Imidazolium-Based Ionic Liquids Probed by Molecular Dynamics Simulation
文献类型:期刊论文
作者 | Chen, Wenqiong1; Shao, Qunfeng1; Liu SM(刘士民)2![]() ![]() |
刊名 | Journal of Physical Chemistry C
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出版日期 | 2017 |
卷号 | 121期号:42页码:23716-23726 |
ISSN号 | 1932-7447 |
DOI | 10.1021/acs.jpcc.7b07474 |
英文摘要 | The dynamic three-dimensional nanowetting behavior of nanodroplets of three kinds of 1-ethyl-3-methylimidazolium ionic liquids (ILs) with radii between 10 and 30 Å is probed by molecular dynamics (MD) simulation on a solid silicon surface at temperatures ranging from 300 to 500 K. The simulation results show that contact angles change greatly and then tend to be saturated from 45° to 75° as the droplet radius of ILs varied from 10 to 20 Å and further to >20 Å. The values of the contact angle are anisotropic and could be 39.5° and 48.7° in the x and y directions of the droplets spreading on the solid silicon surface when the radius of the IL droplet is 10 Å, and increasing the radius of the droplets can weaken the anisotropy of the contact angle. Further analysis of the interaction among cations, anions, and silicon suggests that the van der Waals (VDW) interaction of ions and silicon substrate varies from −56.5 to −53.5 kJ/mol per ion pair and silicon, and the Coulombic interaction of cations and anions varies from −265.3 to −282.0 kJ/mol per ion pair as the droplet radius of ILs ranged from 10 to 30 Å. Upon increasing the droplet radius, the imidazolium ring of the cation in the adsorbed layer is more nearly parallel to the silicon substrate, and this allows a very effective interaction with the silicon substrate. These changes in the structure of the adsorbed layer in the vicinity of the silicon surface and their effects on the structuring of ions in the bulk liquid layers above this strongly adsorbed layer lead to the difference of VDW and Coulombic interactions as the droplet radius of ILs varied from 10 to 30 Å. Additionally, the impact of the intrinsic viscosity and temperature on the nanowetting behavior of ILs is also investigated. |
学科主题 | 物理化学与绿色催化 |
资助项目 | 绿色催化研究组 |
语种 | 英语 |
WOS记录号 | WOS:000414114800052 |
资助机构 | the National Key Research and Development Program of China (2017YFA0403101);the Fundamental Research Funds for the Central Universities (Nos. lzujbky-2015-306;Nos. lzujbky-2016-141) |
源URL | [http://210.77.64.217/handle/362003/22750] ![]() |
专题 | 兰州化学物理研究所_OSSO国家重点实验室 兰州化学物理研究所_绿色化学研究发展中心 |
通讯作者 | Zhang XP(张晓萍); Deng YQ(邓友全) |
作者单位 | 1.Lanzhou Univ, Sch Informat Sci & Engn, Inst Modern Commun, Lanzhou 730000, Gansu, Peoples R China 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, Ctr Green Chem & Catalysis, Lanzhou 730000, Gansu, Peoples R China |
推荐引用方式 GB/T 7714 | Chen, Wenqiong,Shao, Qunfeng,Liu SM,et al. Dynamic Three-Dimensional Nanowetting Behavior of Imidazolium-Based Ionic Liquids Probed by Molecular Dynamics Simulation[J]. Journal of Physical Chemistry C,2017,121(42):23716-23726. |
APA | Chen, Wenqiong.,Shao, Qunfeng.,Liu SM.,Zhang XP.,Deng YQ.,...&邓友全.(2017).Dynamic Three-Dimensional Nanowetting Behavior of Imidazolium-Based Ionic Liquids Probed by Molecular Dynamics Simulation.Journal of Physical Chemistry C,121(42),23716-23726. |
MLA | Chen, Wenqiong,et al."Dynamic Three-Dimensional Nanowetting Behavior of Imidazolium-Based Ionic Liquids Probed by Molecular Dynamics Simulation".Journal of Physical Chemistry C 121.42(2017):23716-23726. |
入库方式: OAI收割
来源:兰州化学物理研究所
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