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本文采用分子动力学模拟研究了羟基对碳纳米管摩擦和能量耗散方式的影响.研究结果表明：由于界面间氢键的形成，碳纳米管所受的平均摩擦力明显增大；随着羟基比例的改变，界面间氢键的数量与摩擦力的变化趋势一致；碳纳米管的手性角对摩擦力有一定的影响，扶手椅型碳纳米管所受的摩擦力比其他类型的碳纳米管的大；直径对摩擦力的影响较大，直径越大界面间的摩擦力越大，其原因是大直径的碳纳米管底部变平导致界面接触面积增大；界面接枝羟基后，体系的声子态密度中出现羟基的振动峰；随羟基比例的增加，羟基的振动在能量耗散中起到更为重要的作用，当碳纳米管和硅基底的羟基比例为10%/20%时，体系能量耗散的主要途径由碳纳米管和硅基底的振动转变为羟基的振动.In this paper, the influences of hydroxyl groups between interfaces on friction and energy dissipation are investigated by molecular dynamics simulations. The simulation systems include horizontal oriented carbon nanotube and Si substrate. The hydroxyl groups are grafted only on the substrates or between interfaces in different cases. The simulation procedure is as follows. First, the structure of the simulation system is optimized through energy minimization. Then the relaxation is conducted to ensure the the system reaches an equilibrium state. Finally, carbon nanotube moves at a constant speed along the x direction on the Si substrate. The results show that the average friction on carbon nanotube increases significantly due to the formation of hydrogen bonds between interfaces. The number of hydrogen bonds between interfaces increases with hydroxyl group ratio increasing, which is similar to the trend of friction. The chiral angle of carbon nanotube has a certain effect on friction. The friction on the armchair carbon nanotube is larger than on other types of carbon nanotubes. The diameter has an obvious influence on friction. The friction between the interfaces increases with the diameter of carbon nanotube increasing. The reason is that carbon nanotube with a large diameter becomes flattened at the bottom, which leads to the increase of contact area between interfaces. New peaks appear in the phonon state density of simulation system due to the introduction of hydroxyl groups. With the increase of hydroxyl groups ratio, the values of corresponding peaks of hydroxyl groups in the phonon state density become higher, which indicates that the vibration of hydroxyl groups plays a more important role in energy dissipation. When the hydroxyl group ratio on the carbon nanotube and Si substrate reach 10% and 20% respectively, most energy dissipates through the vibration of hydroxyl groups rather than the vibration of the carbon nanotube and Si substrate. The total energy of the system increases with hydroxyl group ratio increasing, and the potential energy of carbon nanotube also increases with the augment of hydroxyl group ratio on the carbon nanotube. However, when the hydroxyl group ratio on the carbon nanotube remains constant, the potential energy of carbon nanotube decreases with the increase of hydroxyl group ratio on Si substrate. This phenomenon becomes obvious when the hydroxyl group ratio is high. The reason can be attributed to the larger interaction between the carbon nanotube and Si substrate. In general, the energy dissipation of the system is related to the total energy, but the energy dissipating through the carbon nanotube may become less with the increase of total energy.
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Keywords:
- carbon nanotube /
- hydroxyl groups /
- friction /
- energy dissipation
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[14] Hu Y Z, Ma T B, Wang H 2013 Friction 1 24
[15] Wang Z J, Ma T B, Hu Y Z, Xu L, Wang H 2015 Friction 3 170
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[18] Sun Y, Yang S, Chen Y, Ding C, Cheng W, Wang X 2015 Environ. Sci. Technol. 49 4255
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[21] Argyris D, Tummala N R, Striolo A, Cole D R 2008 J. Phys. Chem. C 112 13587
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[23] Damm W, Frontera A, Tirado-Rives J, Jorgensen W L 1997 J. Comput. Chem. 18 1955
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[25] Mayo S L, Olafson B D, Goddard W A Ⅲ 1990 J. Phys. Chem. 94 8897
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[27] Dickey J M, Paskin A 1969 Phys. Rev. 188 1407
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[29] Yin Y, Vamivakas A N, Walsh A G, Cronin S B, Unl M S, Goldberg B B, Swan A K 2007 Phys. Rev. Lett. 98 037404
[30] Hart T R, Aggarwal R L, Lax B 1970 Phys. Rev. B 1 638
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[1] Iijima S 1991 Nature 354 56
[2] Scarselli M, Castrucci P, de Crescenzi M 2012 J. Phys.: Condens. Matter 24 313202
[3] Liew K M, Wong C H, He X Q, Tan M J, Meguid S A 2004 Phys. Rev. B 69 1738
[4] van der Wal R L, Miyoshi K, Street K, Tomasek A, Peng H, Liu Y, Margrave J, Khabashesku V 2005 Wear 259 738
[5] Kwon S, Ko J H, Jeon K J, Kim Y H, Park J Y 2012 Nano Lett. 12 6043
[6] Ko J H, Kwon S, Byun I S, Jin S C, Park B H, Kim Y H, Park J Y 2013 Tribol. Lett. 50 137
[7] Dong Y L, Wu X W, Martini A 2013 Nanotechnology 24 375701
[8] Li R, Mi J X 2017 Acta Phys. Sin. 66 046101 (in Chinese) [李瑞, 密俊霞 2017 物理学报 66 046101]
[9] Wang L F, Ma T B, Hu Y Z, Wang H 2012 Phys. Rev. B 86 125436
[10] Chen J, Ratera I, Park J Y, Salmeron M 2006 Phys Rev. Lett. 96 236102
[11] Zheng X, Lei G, Yao Q, Li Q, Miao Z, Xie X, Qiao S, Wang G, Ma T, Di Z, Luo J, Wang X 2016 Nat. Commun. 7 13204
[12] Eckstein K H, Hartleb H, Achsnich M M, Schöppler F, Hertel T 2017 ACS Nano 11 10401
[13] Kim S Y, Park H S 2009 Appl. Phys. Lett. 94 101918
[14] Hu Y Z, Ma T B, Wang H 2013 Friction 1 24
[15] Wang Z J, Ma T B, Hu Y Z, Xu L, Wang H 2015 Friction 3 170
[16] Kajita S, Tohyama M, Washizu H, Ohmori T, Watanabe H, Shikata S 2015 Tribology Online 10 156
[17] Cannara R J, Brukman M J, Cimatu K, Sumant A V, Baldelli S, Carpick R W 2007 Sci. 318 780
[18] Sun Y, Yang S, Chen Y, Ding C, Cheng W, Wang X 2015 Environ. Sci. Technol. 49 4255
[19] Brenner D W, Shenderova O A, Harrison J A, Stuart S J, Ni B, Sinnott S B 2002 J. Phys.:Condes. Matter 14 783
[20] Tersoff J 1988 Phys. Rev. B 37 6991
[21] Argyris D, Tummala N R, Striolo A, Cole D R 2008 J. Phys. Chem. C 112 13587
[22] Hughes Z E, Shearer C J, Shapter J, Gale J D 2012 J. Phys. Chem. C 116 24943
[23] Damm W, Frontera A, Tirado-Rives J, Jorgensen W L 1997 J. Comput. Chem. 18 1955
[24] Ruoff R S, Hickman A P 1993 J. Phys. Chem. 97 2494
[25] Mayo S L, Olafson B D, Goddard W A Ⅲ 1990 J. Phys. Chem. 94 8897
[26] Plimpton S 1995 J. Comput. Phys 7 1
[27] Dickey J M, Paskin A 1969 Phys. Rev. 188 1407
[28] Dresselhaus M S, Dresselhaus G, Saito R, Jorio A 2005 Phys. Rep. 409 47
[29] Yin Y, Vamivakas A N, Walsh A G, Cronin S B, Unl M S, Goldberg B B, Swan A K 2007 Phys. Rev. Lett. 98 037404
[30] Hart T R, Aggarwal R L, Lax B 1970 Phys. Rev. B 1 638
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