锂离子进入碳纳米管端口速度的分子动力学模拟

杨成兵; 解辉; 刘朝

doi:10.7498/aps.63.200508

摘要

锂离子进入碳纳米管端口的速度VLi是影响锂离子电池充电性能的重要因素. 采用分子动力学模拟方法，研究了直径、温度、电场强度和端口改性官能团四种因子对其影响. 运用正交实验方法，分析得出了各因子及其不同水平的影响规律. 结果表明，四种因子的影响力度由大到小依次为：电场强度、官能团类型、碳纳米管直径和温度. 在本文的模拟条件下，随着电场强度和碳纳米管直径的增大，VLi逐渐增加，且在电场强度下的增幅会更显著；碳纳米管端口官能团分别改性为氢原子（–H），羟基（–OH），氨基（–NH2）以及羧基（–COOH）时，VLi会逐步降低；随着温度的增大，VLi先增加后减小，但整体波动偏幅不大.

关键词:

Abstract

The velocity of lithium iron across the entrance of carbon nanotube VLi is an important factor for the charge performance of lithium iron battery. The molecular dynamics simulation is adopted to evaluate the effects of control factors which include electric strength, functional group type, the diameter of carbon nanotube and temperature. By the L16(45) orthogonal array method, the simulations are carried out. The order of influences of control factors is electric filed intensity > functional group > diameter > temperature. Within the ranges of the control factors studied in this work, VLi increases with increasing the diameter of carbon nanotube and electric field strength. VLi decreases with successively modifying the functional groups at the end of carbon nanotube into -H, -OH, -NH2 and -COOH. With the increasing of temperature, VLi first increases then decreases, but on the whole its change is not big.

Keywords:

作者及机构信息

1.
重庆大学动力工程学院, 低品位能源利用技术及系统教育部重点实验室, 重庆 400030

基金项目: 国家自然科学基金（批准号：51206195）、重庆市自然科学基金（批准号：cstc2013jcyjA90009）和中央高校基本科研业务费（批准号：CDJZR12110033）资助的课题.

Authors and contacts

1.
Key Laboratory of Low-grade Energy Utilization Technologies and Systems of Ministry of Education, College of Power Engineering, Chongqing University, Chongqing 400030, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51206195), the Natural Science Foundation of Chongqing, China (Grant No. cstc2013jcyjA90009), and the Fundamental Research Fund for the Central Universities, China (Grant No. CDJZR12110033).

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施引文献

[1]	Scrosati B, Garche J 2010 Power Sources 195 2419
[2]	Liang C, Gao M X, Pan H G, Liu Y F, Yan M 2013 Alloy. Compd. 575 246
[3]	Landi B J, Ganter M J, Cress C D, DiLeo R A, Raffaelle R P 2009 Energy Environ. Sci. 2 638
[4]	Endo M, Kim C, Nishimura K, Fujino T, Miyashita K 2000 Carbon 38 183
[5]	Stura E, Nicolini C 2006 Anal. Chim. Acta 568 57
[6]	Suo L, Hu Y, Li H, Armand M, Chen L 2013 Nat. Commun. 4 1481
[7]	Su J, Guo H 2011 Chem. Phys. 134 244513
[8]	Miao T T, Song M X, Ma W G, Zhang X 2011 Chin. Phys. B 20 56501
[9]	Wang G T 2011 Chin. Phys. B 20 67305
[10]	Niu Z Q, Ma W J, Dong H B, Li J Z, Zhou W Y 2011 Chin. Phys. B 20 28101
[11]	De Las Casas C, Li W 2012 Power Sources 208 74
[12]	Xiong Z, Yun Y S, Jin H 2013 Materials 6 1138
[13]	Zhao J, Buldum A, Han J, Lu J P 2000 Phys. Rev. Lett. 85 1706
[14]	Senami M, Ikeda Y, Fukushima A, Tachibana A 2011 AIP Advances 1 42106
[15]	Kawasaki S, Hara T, Iwai Y, Suzuki Y 2008 Mater. Lett. 62 2917
[16]	Udomvech A, Kerdcharoen T 2008 J. Korean Phys. Soc. 52 1350
[17]	Nishidate K, Hasegawa M 2005 Phys. Rev. B 71 245418
[18]	Yang Z, Wu H 2001 Solid State Ionics 143 173
[19]	Yang S, Huo J, Song H, Chen X 2008 Electrochim. Acta 53 2238
[20]	Zhang Y P, Chen T Q, Wang J H, Min G Q, Pan L K, Song Z T, Sun Z, Zhou W M, Zhang J 2012 Appl. Surf. Sci. 258 4729
[21]	Wongchoosuk C, Udomvech A, Kerdcharoen T 2009 Current Appl. Phys. 9 352
[22]	He Z J, Zhou J 2011 Acta Chim. Sin. 69 2901 (in Chinese) [贺仲金, 周健 2011 化学学报 69 2901]
[23]	Xu K, Wang Q S, Tan B, Chen M X, Miao L, Jiang J J 2012 Acta Phys. Sin. 61 096101 (in Chinese) [徐葵, 王青松, 谭兵, 陈明璇, 缪灵, 江建军 2012 61 096101]
[24]	Ju Y Y, Zhang Q M, Gong Z Z, Ji G F 2013 Chin. Phys. B 22 83101
[25]	Wang Y, Zhao Y J, Huang J P 2012 Chin. Phys. B 21 76102
[26]	Xie H, Liu C 2012 AIP Advances 2 42126
[27]	Xu C, He Y L, Wang Y 2005 J. Engineer. Thermophys. 26 912 (in Chinese) [徐超, 何雅玲, 王勇 2005 工程热 26 912]
[28]	Wang J M, Hu J P, Liu C H, Shi S Q, Ouyang C Y 2012 Physics 41 95 (in Chinese) [王佳民, 胡军平, 刘春华, 施思齐, 欧阳楚英 2012 物理 41 95]
[29]	Lyu S, Wu W T, Hou C C, Hsieh W 2010 Cryobiology 60 165
[30]	Thakkar D, Gevriya B, Mashru R C 2013 Spectrochim. Acta A 122 75
[31]	Jia Y, Li Y, Hu Y 2011 Acta Phys. Chim. Sin. 27 228
[32]	Cao B Y, Chen M, Guo Z Y 2006 Acta Phys. Sin. 55 5305 (in Chinese) [曹炳阳, 陈民, 过增元 2006 55 5305]
[33]	Hanasaki I, Nakatani A 2006 J. Chem. Phys. 124 174714
[34]	Walther J H, Ritos K, Cruz-Chu E R, Megaridis C M, Koumoutsakos P 2013 Nano Lett. 13 1910
[35]	Krishnan T V, Babu J S, Sathian S P 2013 Mol. Liq. 188 42
[36]	Zhang C B, Zhao M W, Chen Y P, Shi M H 2012 CIESC J. 63 12 (in Chinese) [张程宾, 赵沐雯, 陈永平, 施明恒 2012 化工学报 63 12]
[37]	Li H M, Yang D F, Liu Q Z, Hu Y D 2013 Chem. J. Chin. Univ. 34 925 (in Chinese) [李红曼, 杨登峰, 刘清芝, 胡仰栋 2013 高等学校化学学报 34 925]
[38]	Corry B 2011 Energy Environ. Sci. 4 751

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