The structuring effect of the alkyl domains on the polar network of ionic liquid mixtures: a molecular dynamics study
文献类型：期刊论文
| 作者 | Mazzilli, Valerio2; Wang, Yanting1,3 ; Saielli, Giacomo2
|
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2022 |
| 卷号 | 24期号:31页码:18783-18792 |
| ISSN号 | 1463-9076 |
| 关键词 | SPATIAL HETEROGENEITY AGGREGATION SIMULATIONS CATIONS |
| DOI | 10.1039/d2cp02786k |
| 英文摘要 | By using molecular dynamics simulations, we investigate the structural and dynamic properties of mixtures of 1,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide, [C(1)C(1)im][Tf2N] and 1-dodecyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide, [C(12)C(1)im][Tf2N] (also C-1 and C-12 in short). Such mixtures feature an imidazolium bistriflimide salt with a very short alkyl chain, not giving rise to any nano-segregation as a pure component, with another one with a longer alkyl chain that exhibits a substantial nano-segregation as a pure liquid. As the mole fraction of the long-chain component C-12 is increased, the so-called pre-peak of the structure factor S(q), occurring in the region 1-3 nm(-1), shows a shift to higher values of the wavevector q, mirroring a decrease of the corresponding correlation length. Moreover, the intensity of the pre-peak strongly increases with the C-12 concentration. These results are in very good agreement with experimental X-ray scattering data in the literature. On the other hand, the diffusion of the ions is found to exhibit a simple behaviour consistent with the increased viscosity of the mixture, and these results are also in good agreement with NMR experimental data from the literature. The simulation results are rationalized as caused by a structuring effect, similar to the hydrophobic effect, of the alkyl domains of the C-12 component dissolved in the solvent represented by the C-1 cation, the Tf2N- anion and the C-12 cation head. In short, the exclusion of the alkyl chains from the polar network, a process mostly governed by electrostatic interactions, favours the formation of hydrophobic domains, which in turn exert a structuring effect on the ions of the polar domains, favouring a stronger ionic interaction. This is finally reflected in a shorter correlation length and a higher intensity of the pre-peak of the structure factor S(q) as the C-12 mole fraction is increased. At variance with the microscopic structure, the diffusion of all three types of ions is not strongly influenced by the nano-segregation and is essentially dependent on the viscosity of the mixture. |
| 学科主题 | Chemistry ; Physics |
| 语种 | 英语 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/27887]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 作者单位 | 1.Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, 55 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China 2.CNR Inst Membrane Technol, Unit Padova, Via Marzolo 1, I-35131 Padua, Italy 3.Univ Padua, Dept Chem Sci, Via Marzolo 1, I-35131 Padua, Italy 4.Univ Chinese Acad Sci, Sch Phys Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Mazzilli, Valerio,Wang, Yanting,Saielli, Giacomo. The structuring effect of the alkyl domains on the polar network of ionic liquid mixtures: a molecular dynamics study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2022,24(31):18783-18792. |
| APA | Mazzilli, Valerio,Wang, Yanting,&Saielli, Giacomo.(2022).The structuring effect of the alkyl domains on the polar network of ionic liquid mixtures: a molecular dynamics study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,24(31),18783-18792. |
| MLA | Mazzilli, Valerio,et al."The structuring effect of the alkyl domains on the polar network of ionic liquid mixtures: a molecular dynamics study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24.31(2022):18783-18792. |
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来源：理论物理研究所
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