Knowledge Management System of Institute of Theoretical Physics, CAS
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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| Effect of Ion Rigidity on Physical Properties of Ionic Liquids Studied by Molecular Dynamics Simulation | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY B
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| Language | 英语 |
| Abstract | 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. |
| 2016 | |
| Volume | 120Issue:25Pages:5678-5690 |
| Subject Area | Chemistry |
| DOI | http://dx.doi.org/10.1021/acs.jpcb.6b03379 |
| Indexed By | SCI |
| Funding Organization | National Basic Research Program of China (973 program) [2013CB932804] ; National Basic Research Program of China (973 program) [2013CB932804] ; National Basic Research Program of China (973 program) [2013CB932804] ; National Basic Research Program of China (973 program) [2013CB932804] ; National Natural Science Foundation of China [11274319, 11421063] ; National Natural Science Foundation of China [11274319, 11421063] ; National Natural Science Foundation of China [11274319, 11421063] ; National Natural Science Foundation of China [11274319, 11421063] ; CNR-CAS ; CNR-CAS ; CNR-CAS ; CNR-CAS |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.itp.ac.cn/handle/311006/21607 |
| Collection | SCI期刊论文 计算平台成果 |
| Corresponding Author | 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. |
| Recommended Citation 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. |
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