| 室温熔盐二(三氟甲基磺酸酰)亚胺锂-尿素体系的分子动力学模拟 |
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| 引用本文： | 李姝,刘磊,曹臻,汪继强,言天英. 室温熔盐二(三氟甲基磺酸酰)亚胺锂-尿素体系的分子动力学模拟[J]. 物理化学学报, 2007, 23(7): 983-986. DOI: 10.3866/PKU.WHXB20070704 |
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| 作者姓名： | 李姝 刘磊 曹臻 汪继强 言天英 |
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| 作者单位： | Institute of New Energy Material Chemistry, Department of Materials Chemistry, Nankai University, Tianjin 300071, P. R. China; Tianjin Institute of Power Sources, Tianjin 300381, P. R. China; Institute of Scientific Computing, Nankai University, Tianjin 300071, P. R. China |
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| 基金项目： | 国家重点基础研究发展计划(973计划);国家自然科学基金 |
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| 摘 要： | 应用分子动力学模拟了25 ℃和50 ℃时新型室温熔盐二(三氟甲基磺酸酰)亚胺锂[LiN(SO2CF3)2, LiTFSI]与尿素(摩尔比为1:3.6)体系的结构与动力学性质. 在两个温度下体系的微观结构基本相同, Li+的配位数约为5, 且都是与溶剂和阴离子中的氧原子发生配位. 对TFSI-的研究表明, 每个TFSI-只提供四个氧中的一个与Li+配位; 而且在Li+的配位层中, TFSI-具有顺、反和gauche 等不同的构象, 并且不同构象出现的几率会随着温度的改变而改变.
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| 关 键 词： | 离子液体电解液 分子动力学模拟 锂离子配位数 离子扩散 笼效应 |
| 收稿时间： | 2006-11-22 |
| 修稿时间： | 2006-11-222007-03-05 |
Molecular Dynamics Simulation on a Eutectic System of LiTFSI/Urea |
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| LI Shu,LIU Lei,CAO Zhen,WANG Ji-Qiang,YAN Tian-Ying. Molecular Dynamics Simulation on a Eutectic System of LiTFSI/Urea[J]. Acta Physico-Chimica Sinica, 2007, 23(7): 983-986. DOI: 10.3866/PKU.WHXB20070704 |
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| Authors: | LI Shu LIU Lei CAO Zhen WANG Ji-Qiang YAN Tian-Ying |
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| Affiliation: | Institute of New Energy Material Chemistry, Department of Materials Chemistry, Nankai University, Tianjin 300071, P. R. China; Tianjin Institute of Power Sources, Tianjin 300381, P. R. China; Institute of Scientific Computing, Nankai University, Tianjin 300071, P. R. China |
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| Abstract: | A molecular dynamics simulation was applied on a eutectic system (LiTFSI:urea) at a molar ratio of 1:3.6 at 25 ℃ and 50 ℃ to obtain the structural and dynamical properties. The results showed that there was almost no difference in structural properties at the above two simulation temperatures. The coordination number of the Li+ was about 5 and mainly coordinated by carbonyl oxygen atoms from urea and oxygen atoms from TFSI- anions. Also in the solvation shell of Li+, each TFSI- anion provided only one oxygen atom out of four to coordinate with Li+, and the TFSI- anions have trans, cis, and gauche configurations. The ratio of different configurations will change with temperature. |
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| Keywords: | Ionic liquid electrolyte Molecular dynamics simulation Coordination number of the Li Ion diffusion Cage effect |
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