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采用分子动力学方法, 模拟了由脂肪酸CnH2n+1COOH}和C17H31COOH (n=12,13,14,15,16,17)组成的混合单层Langmuir-Blodgett(LB)膜间的摩擦特性, 探究了膜结构的变化对超薄膜的摩擦的影响. 结果显示. 在滑动过程中, 随着n的增加, 膜内分子的运动受到邻近分子的约束逐渐增加, 膜结构的稳定性也逐渐增加, 其剪切压逐渐减小, n=17时的剪切压最小. 在两单层膜之间无氢键形成; 而混合膜内的分子之间形成的氢键是单层膜结构稳定的主要因素, 其n=16时形成的氢键最稳定, 但全部由相同C17H31COOH分子组成的单层膜的滑动效果最好. 分子的弯曲形变能对剪切压影响非常小.Molecular dynamics simulation is used to study the friction of mixed Langmuir-Blodgett film composed of hydrocarboxylic acid (CnH2n+1COOH, n=12,13,14,15,16,17) and the C17H31COOH, in order to investigate the influence of the structure on friction. The results show that the restiction of long chain molecules by the neighbor molecules increases and the monolayers become more steady as n increases, while the shear pressure between the monolayers decreases and reaches a minimum when n=17. The hydrogen-bond formed in the mixed monolayers is the main reason why the monolayers become more steady, espatially,the hydrogen-bonds are most steady when n=16, but the monolayer composed that just of C17H31COOH molecules has the best sliding effect; there is no hydrogen-bond between the two monolayers. The shear pressure is hardly affected by the molecular deformation.
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Keywords:
- molecular dynamic simulation /
- nano-tribology /
- structure /
- hydrogen bond
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[18] Nose S 1984 Mol. Phys. 52 255
[19] Hoover W G 1985 Phys. Rev. A 31 1695
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[27] Xue Q J, Zhang J 1996 Ultra-thin Films with Molecule Ordering Structure and Their Applications in Tribology (Liao Ning Science and Technology Press) 120 (in Chinese) [薛群基, 张军 1996 分子有序系统超薄膜及其在摩擦学中的应用(辽宁, 辽宁科学技术出版社)第120页]
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[1] Qian L M, Luo J B, Wen S Z, Xiao X D 2000 Acta. Phys. Sin. 49 2240 (in Chinese)[钱林茂, 雒建斌, 温诗铸, 萧旭东 2000 49 2240]
[2] Qian L M, Luo J B, Wen S Z, Xiao X D 2000 Acta. Phys. Sin. 49 2247(in Chinese)[钱林茂, 雒建斌, 温诗铸, 萧旭东 2000 49 2247]
[3] Klein J, Kumacheva E, Mahalu D, Perhia D, Fetters 1994 Nature 370 634
[4] Gneeco E, Bennewitz R, Gyalog T, Loppacher Ch., Bammerlin M, Meyer E, Guntherodt H J 2000 Phys. Rev. Lett. 84. 1172
[5] Andre F de M, Milan T 2005 J. Phys. ChemB 109 4032
[6] Zhang L Z, Jiang S Y 2003 J. Chem. Phys 19 765
[7] Zhang L Z, Jiang S Y 2002 J. Chem. Phys. 117 1804
[8] Li X, Hu Y Z , Wang H 2005 Acta. Phys. Sin. 54 3787 (in Chinese) [李欣, 胡元中, 王慧 2005 54 3787]
[9] Mikulski P T, Gao G, Chateauneuf G M, Harrison J A. 2005 J. Chem. Phys 122 024701
[10] Byeongwon P, Michael C, Mark J S, Gary S G, 2003 Langmuir 19 9239
[11] Koike A , Yoneya M. 1996 J. Chem. Phys 105 6060
[12] Zhang H Y,Wei Y 1994 Acta. Phys. Chim. Sin 10 998 (in Chinese) [张红宇, 韦钰 1994 物理化学学报 10 998]
[13] Zhang Z H, Han K , Li H P, Tang G, Wu Y X, Wang H T, Bai L 2008 Acta. Phys. Sin 57 3161 (in Chinese) [张兆慧, 韩奎, 李海鹏, 唐刚, 吴玉喜, 王洪涛, 白磊 2008 57 3161]
[14] Zhang Z H, Han K ,Bai L,Li H P,Li M X, Tang G 2009 J. Sichua Universuty (Natural Science Edition) 46 1067 (in Chinese) [张兆慧, 韩奎等 2009 四川大学学报(自然科学版)46 1067]
[15] ShiLing Yuan etc. 2004 Colloids Surf A 242 129
[16] Xue Q J, Zhang J 1995 Tribol. Inter 28 287
[17] Xue Q J, Zhang J 1996 Ultra-thin Films with Molecule Ordering Structure and Their Applications in Tribology (Liao Ning Science and Technology Press) 37 (in Chinese) [薛群基, 张军 1996 分子有序系统超薄膜及其在摩擦学中的应用(辽宁, 辽宁科学技术出版社)第37页]
[18] Nose S 1984 Mol. Phys. 52 255
[19] Hoover W G 1985 Phys. Rev. A 31 1695
[20] Marcus G M 2005 Fluid. Phase. Equilibra. 248 255
[21] Orgensen W L, Tirado R J 1988 J. Am. Chem. Soc 110 1657
[22] Van der Spoel D, Lindahl E, Hess B, Van Buuren A R, Apol E, Meulenhoff P J, Tieleman D P, Sijbers A L T M, Feenstra K A, van Drunen R, Benrenddsen H J C. Gromacs user Manual Version 4.0
[23] Bekker H, Berendsen H J C, Dijkstra E J, Achterop S, Van Drunen R, van der Spoel D, Sijbers A, Keegstra H, Reitsma B, Renardus M K R In Physics Computing 92 (Singapore, 1993).de Groot, R A., Nadrchal, J, eds. World Scientific.
[24] Berendsen H J C, van der Spoel D, van Drunen R 1995 Comp. Phys. Comm. 91 43
[25] Lindahl E, Hess B, van der Spoel D 2001 J. Mol. Mod.7 306
[26] Van der Spoel D, Lindahl E, Hess B, Groenhof G, Mark A E, Berendsen H J C 2005 J. Comp. Chem 26 1701
[27] Xue Q J, Zhang J 1996 Ultra-thin Films with Molecule Ordering Structure and Their Applications in Tribology (Liao Ning Science and Technology Press) 120 (in Chinese) [薛群基, 张军 1996 分子有序系统超薄膜及其在摩擦学中的应用(辽宁, 辽宁科学技术出版社)第120页]
[28] Wang H, Hu Y Z, Zhang T 2007 Tribol. Inter. 40 680
[29] Overney R M, Meyer E 1994 Langmuir 10 1281
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