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Effect of Ion Rigidity on Physical Properties of Ionic Liquids Studied by Molecular Dynamics Simulation
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.
2016
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
卷号120期号:25页码:5678-5690
文章类型Article
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.
合作性质国际
学科领域Chemistry
资助者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 ; 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
DOIhttp://dx.doi.org/10.1021/acs.jpcb.6b03379
关键词[WOS]STIMULUS-RESPONSE BEHAVIOR ; TEMPERATURE MOLTEN-SALTS ; 1-ALKYL-3-METHYLIMIDAZOLIUM CATIONS ; CRYSTALLINE VIOLOGEN ; COMPUTER-SIMULATION ; IMIDAZOLIUM CATION ; PHASE-BEHAVIOR ; FORCE-FIELD ; SOLVENTS ; CHLORIDE
收录类别SCI
语种英语
资助者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 ; 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
WOS类目Chemistry, Physical
引用统计
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/21234
专题计算平台成果
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.
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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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