Effect of Ion Rigidity on Physical Properties of Ionic Liquids Studied by Molecular Dynamics Simulation
文献类型：期刊论文
| 作者 | Ramirez-Gonzalez, PE; Ren, G; Saielli, G; Wang, YT ; Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, 55 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China.
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
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| 出版日期 | 2016 |
| 卷号 | 120期号:25页码:5678-5690 |
| DOI | http://dx.doi.org/10.1021/acs.jpcb.6b03379 |
| 英文摘要 | In this work, we have performed molecular dynamics (MD) simulations to compare the structural and dynamical properties of three ionic liquids (ILs), 1-ethyl-3-methyl-imidazolium tetrafluorborate ([EMI+][BF4-]), 1,1'-dimethy1-4,4'-bipyridinium bis(tetrafluorborate) ([VIO2+][BF4-](2)), and 1,1'-dimethy1-4,4'-bipyridinium bis(trifluoromethylsulfonyl)imide (bistriflimide in short) ([VIO2+][Tf2N-](2)), aiming to discover the influence of ion rigidity on the physical properties of ILs. [VIO2+] is more rigid than [EMI+], and [BF4-] is more rigid than [Tf2N-]. [VIO2+][BF4-](2) has an anion distribution different from the other two by the higher and sharper peaks in the cation-anion radial distribution functions, reflecting a close-packed local structure of anions around cations. [VIO2+][BF4-](2) and [VIO2+][Tf2N-](2) have similar dynamics much slower than [EMI+][BF4-], and [VIO2+][Tf2N-](2) shows a more isotropic molecular distribution than [VIO2+][BF4-](2) and [EMI+][BF4-]. Additionally, we have simulated two modified viologen-based ILs to reinforce our interpretations. We conclude from the above simulation results that the rigidity of anions influences the alignment of cations and that the rigidity of cations shows a large obstacle to their rotational capacity. Moreover, we have observed a slower diffusion of [VIO2+][BF4-](2) due to the electrostatic correlations, which stabilizes the ion-cage effect. |
| 学科主题 | Chemistry |
| 语种 | 英语 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/21607]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 计算平台成果 |
| 通讯作者 | Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, 55 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Ramirez-Gonzalez, PE,Ren, G,Saielli, G,et al. Effect of Ion Rigidity on Physical Properties of Ionic Liquids Studied by Molecular Dynamics Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2016,120(25):5678-5690. |
| APA | Ramirez-Gonzalez, PE,Ren, G,Saielli, G,Wang, YT,&Wang, YT .(2016).Effect of Ion Rigidity on Physical Properties of Ionic Liquids Studied by Molecular Dynamics Simulation.JOURNAL OF PHYSICAL CHEMISTRY B,120(25),5678-5690. |
| MLA | Ramirez-Gonzalez, PE,et al."Effect of Ion Rigidity on Physical Properties of Ionic Liquids Studied by Molecular Dynamics Simulation".JOURNAL OF PHYSICAL CHEMISTRY B 120.25(2016):5678-5690. |
入库方式： OAI收割
来源：理论物理研究所
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