碳纳米胶囊中水分子的分子动力学研究

陈明; 闵锐; 周俊明; 胡浩; 林波; 缪灵; 江建军

doi:10.7498/aps.59.5148

摘要

采用分子动力学方法研究了不同温度下碳纳米胶囊中水分子及其氢键的聚集密度分布,讨论了水分子内部键角及其取向规律.计算结果表明,由于碳纳米胶囊的束缚作用,水分子主要聚集在与胶囊形状相似的三个薄层中,随着温度的升高,聚集密度峰均会展宽并向管壁移动.氢键的分布规律与水分子聚集密度类似并对其取向角分布有明显影响.与通常情况不同,在1000K高温时仍存在相当数量的氢键.在3100 K附近,碳纳米胶囊发生破裂,溢出少量水分子后自动愈合.

关键词:

水分子 /
碳纳米胶囊 /
束缚态 /
氢键

Abstract

The density distributions of water molecules and hydrogen bond in a specific nanocapsule at different temperatures were investigated by molecular dynamics simulation. We also analysed the intra-molecule angle and orientation of water molecules. The result indicates that, due to the confinement of carbon nanocapsule, water molecules are distributed mainly in three capsule-like layers, between which there are almost no water molecules. With temperature rising, the peaks of density distribution broaden to the nanotube wall. The hydrogen bonds are distributed similarly and affect the orientation of water molecules. There are a lot of hydrogen bonds at 1000 K, and the nanocapsule break with some molecules coming out at 3100 K.

Keywords:

作者及机构信息

1.
华中科技大学电子科学与技术系,武汉 430074

基金项目: 华中科技大学自主创新研究基金(批准号:C2009Q007)资助的课题.

Authors and contacts

1.
Department of Electronic Science and Technology, Huazhong University of Science and Technology, Wuhan 430074, China

参考文献

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[2]	Eisenberg D S, Kauzmann W 1969 The Structure and Properties of Water (New York: Oxford University Press) p296
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[9]	Schneider W G, Bemstein H J, Pople J A 1958 J. Chem. Phys. 28 601
[10]	Jonas J, Defries T, Lamb W J 1978 J. Chem. Phys. 68 2988
[11]	Mizan T I, Savage P E, Ziff R M 1996 J. Phys. Chem. 100 403
[12]	Jorgensen W, Chandrasekhar J, Madura J, Impey R, Lemberg H, Stillinger F 1975 J. Chem. Phys. 62 1677
[13]	Toukan K, Rahman A 1985 Phys. Rev. B 31 2643193
[14]	Franck E U 1987 J. Chem. Thermodyn. 19 255
[15]	Kiran E, Debenedetti P G, Peters C J 2000 NATO Sci. Ser. E 366 569
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[19]	Kalinichev A G, Bass J D 1997 J. Phys. Chem. A 101 9720
[20]	Kalinichev A G, Churakov S V 1999 Chem. Phys. Lett. 302 411
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[22]	Gallo P, Rovere M, Spohr E 2000 J. Chem. Phys. 113 11324
[23]	Stanley H E 2005 Phys. Rev. E 72 051503
[24]	Martí J, Sala J, Guàrdia E, Gordillo M C 2009 Phys. Rev. E 79 031606
[25]	Kolesnikov A I, Zanotti J M, Loong C K, Thiyagarajan P 2004 Phys. Rev. Lett. 93 035503
[26]	Nagy G, Gordillo M C, Gurdia E, Marti J 2007 J. Phys. Chem. B 110 23987
[27]	Gordillo M C, Nagy G, Martí J 2005 J. Chem. Phys. 123 054707
[28]	Chen G D, Wang L D, An B, Yang M, Cao D C, Liu G Q 2009 Acta Phys. Sin. 58 1190 (in Chinese) [陈国栋、王六定、安博、杨敏、曹得财、刘光清 2009 物理学报 58 1190]
[29]	Berendsen H J C, Postma J P M, van Gunsteren W F, Hermans J 1981 Intermolecular Forces (Holland:Reidel Publishing Company) p331
[30]	Gordillo M C, Martí J 2000 Chem. Phys. Lett. 329 341
[31]	Zhou J, Lu X H, Wang Y R, Shi J 1999 Acta Phys. Chim. Sin. 15 1017 (in Chinese) [周健、陆小华、王延儒、时钧 1999 物理化学学报 15 1017]
[32]	Martí J 1999 J. Chem. Phys. 110 6876
[33]	Petrenko V E, Antipova M L, Ved O V, Borovkov A V 2007 Struct. Chem. 18 505
[34]	Xie F, Zhu Y B, Zhang Z H, Zhang Z B, Zhang L 2008 Acta Phys. Sin. 57 5833 (in Chinese) [谢芳、朱亚波、张兆慧、张志波、张林 2008 物理学报 57 5833]
[35]	Ouyang Y, Peng J C, Wang H, Yi S P 2008 Acta Phys. Sin. 57 0615 (in Chinese) [欧阳玉、彭景翠、王慧、易双萍 2008 物理学报 57 0615]

施引文献

[1]	Pimentel G C, McClellan A L 1960 The Hydrogen Bond (San Francisco, CA: Freeman) p347
[2]	Eisenberg D S, Kauzmann W 1969 The Structure and Properties of Water (New York: Oxford University Press) p296
[3]	Poole P H, Sciortino F, Grande T, Stanley H E, Angell C A 1994 Phys. Rev. Lett. 73 1632
[4]	Hoffmann M M, Conradi M S 1997 J. Am. Chem. Soc. 119 3811
[5]	Ikushima Y, Hatakeda K, Saito N 1998 J. Chem. Phys. 108 5855
[6]	Franks F 1972 Water: A Comprehensive Treatise (New York: Plenum)
[7]	Liu C S, Liang Y F, Zhu Z G, Li G X 2005 Chin. Phys. 14 785
[8]	Cohen A D, Reid C 1956 J. Chem. Phys. 25 790
[9]	Schneider W G, Bemstein H J, Pople J A 1958 J. Chem. Phys. 28 601
[10]	Jonas J, Defries T, Lamb W J 1978 J. Chem. Phys. 68 2988
[11]	Mizan T I, Savage P E, Ziff R M 1996 J. Phys. Chem. 100 403
[12]	Jorgensen W, Chandrasekhar J, Madura J, Impey R, Lemberg H, Stillinger F 1975 J. Chem. Phys. 62 1677
[13]	Toukan K, Rahman A 1985 Phys. Rev. B 31 2643193
[14]	Franck E U 1987 J. Chem. Thermodyn. 19 255
[15]	Kiran E, Debenedetti P G, Peters C J 2000 NATO Sci. Ser. E 366 569
[16]	Postorino P, Tromp R H, Ricci M A, Soper A K, Neilson G W 1993 Nature London 366 668
[17]	Chialvo A A, Cummings P T 1996 J. Phys. Chem. 100 1309
[18]	Kalinichev A G, Bass J D 1994 J. Chem. Phys. Lett. 231 301
[19]	Kalinichev A G, Bass J D 1997 J. Phys. Chem. A 101 9720
[20]	Kalinichev A G, Churakov S V 1999 Chem. Phys. Lett. 302 411
[21]	Benjamin I 1996 Chem. Rev. 96 1449
[22]	Gallo P, Rovere M, Spohr E 2000 J. Chem. Phys. 113 11324
[23]	Stanley H E 2005 Phys. Rev. E 72 051503
[24]	Martí J, Sala J, Guàrdia E, Gordillo M C 2009 Phys. Rev. E 79 031606
[25]	Kolesnikov A I, Zanotti J M, Loong C K, Thiyagarajan P 2004 Phys. Rev. Lett. 93 035503
[26]	Nagy G, Gordillo M C, Gurdia E, Marti J 2007 J. Phys. Chem. B 110 23987
[27]	Gordillo M C, Nagy G, Martí J 2005 J. Chem. Phys. 123 054707
[28]	Chen G D, Wang L D, An B, Yang M, Cao D C, Liu G Q 2009 Acta Phys. Sin. 58 1190 (in Chinese) [陈国栋、王六定、安博、杨敏、曹得财、刘光清 2009 物理学报 58 1190]
[29]	Berendsen H J C, Postma J P M, van Gunsteren W F, Hermans J 1981 Intermolecular Forces (Holland:Reidel Publishing Company) p331
[30]	Gordillo M C, Martí J 2000 Chem. Phys. Lett. 329 341
[31]	Zhou J, Lu X H, Wang Y R, Shi J 1999 Acta Phys. Chim. Sin. 15 1017 (in Chinese) [周健、陆小华、王延儒、时钧 1999 物理化学学报 15 1017]
[32]	Martí J 1999 J. Chem. Phys. 110 6876
[33]	Petrenko V E, Antipova M L, Ved O V, Borovkov A V 2007 Struct. Chem. 18 505
[34]	Xie F, Zhu Y B, Zhang Z H, Zhang Z B, Zhang L 2008 Acta Phys. Sin. 57 5833 (in Chinese) [谢芳、朱亚波、张兆慧、张志波、张林 2008 物理学报 57 5833]
[35]	Ouyang Y, Peng J C, Wang H, Yi S P 2008 Acta Phys. Sin. 57 0615 (in Chinese) [欧阳玉、彭景翠、王慧、易双萍 2008 物理学报 57 0615]

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