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Molecular dynamics simulations is performed to study the diffusion of several short alkanes in a flexible and rigid metal-organic framework, IRMOF-1. The results show that the self-diffusivities of alkanes in the flexible framework are larger than in a rigid framework and the activation energies in the flexible framework are less than in the rigid framework. The effect of framework flexibility on the self-diffusiviy increases with temperature inereasing and loading or chain length decreasing. Therefore, in the study of the diffusion behavior of alkanes in the metal-organic framework materials using molecular simulation method, especially for the case of the high temperature and shorter alkane molecules, flexible force field may give more reasonable results.
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Keywords:
- molecular simulation /
- metal-organic framework /
- flexible framework /
- diffusion
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[26] Smit B, Siepmann J I 1994 J. Phys. Chem. 98 8442
[27] Yang Q Y, Zhong C L 2005 J. Phys. Chem. B 109 11862
[28] Frenkel D, Smit B 2002 Understanding molecular simulation: from algorithms to applications (San Diego: Academic Press) p63
[29] Denise C F, Dubbeldam D, Snurr R Q 2009 Diffusion-fundamentals. Org. 11 78
[30] Luo Y R, Yu S Q, Zhang Z D 2010 University Chemistry 25 35 (in Chinese) [罗渝然、 俞书勤、 张祖德 2010 大学化学 25 35]
[31] Chen J, Chen D Q, Zhang J L 2007 Chin. Phys. 16 2779
[32] Meng L J, Li R W, Sun J D, Liu S J 2007 Acta Phys. Sin. 58 2637 (in Chinese) [孟丽娟、 李融武、 孙俊东、 刘绍军 2007 58 2637]
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[1] Mitsuru K, Tomomichi Y, Kenji S, Hiroyuki M, Susumu K 1997 Angew.Chem. Int. Ed. 36 1725
[2] Zhao X, Xiao B, Ashleigh J, Thomas K M, Darren B, Matthew J R 2004 Science. 306 1012
[3] Ferey G 2008 Chem. Soc. Rev. 37 191
[4] Skoulidas A I, Sholl D S 2005 J. Phys. Chem. B 109 15760
[5] Talu O, Sun M S, Shah D B 1998 AIChE J. 44 681
[6] Mu W, Liu D H, Yang Q Y, Zhong C L 2010 Acta Phys. -Chim. Sin. 06 1657 (in Chinese)[穆 韡、 刘大欢、 阳庆元、 仲崇立 2010 物理化学学报 06 1657]
[7] Hu K, Tang Y 2008 Chin. Phys. B. 17 3536
[8] Xu Y S, Wu F M, Chen Y Y, Xu X Z 2003 Chin. Phys. 12 621
[9] Liu J C, Lee J Y, Pan L, Obermyer R T, Simizu S, Zande B, Li J, Sankar S G, Johnson J K 2008 J. Phys. Chem. C 112 2911
[10] Zeng Y Y, Zhang B J 2008 Acta Phys. -Chim. Sin. 24 1493 (in Chinese)[曾余瑶、 张秉坚 2008 物理化学学报 24 1493]
[11] Babarao R, Jiang J W 2008 Langmuir. 24 5474
[12] Dubbeldam D, Walton K S, Ellis D E, Snurr R Q 2007 Angew. Chem. Int. Ed. 46 4496
[13] Serre C, Millange F, Thouvenot C, Noguès M, Marsolier G, Lour D, Fèrey G 2002 J. Am. Chem. Soc. 124 13519
[14] Greathouse J A, Allendorf M D 2008 J. Phys. Chem. C 112 5795
[15] Dubbeldam D, Walton K S, Ellis D E, Snurr R Q 2007 Angew. Chem. Int. Ed. 46 4496
[16] Amirjalayer S, Tafipolsky M, Schmid R 2007 Angew. Chem. Int. Ed. 46 463
[17] Wang S Y, Yang Q Y, Zhong C L 2006 Acta Chimica Sinica. 64 1775 (in Chinese)[王三跃、 阳庆元、 仲崇立 2006 化学学报 64 1775]
[18] Yang Q Y, Zhong C L 2006 J. Phys. Chem. B 110 17776
[19] Martin M G, Siepmann J I 1998 J. Phys. Chem. B 102 2569
[20] Marcus M G, Siepmann J I 1999 J. Phys. Chem. B 103 4508
[21] Collin D W, Martin M G, Siepmann J I 2000 J. Phys. Chem. B 104 8008
[22] Wang D Y, Xue C Y, Zhong C L 2009 Acta Phys. Sin. 58 5552 (in Chinese)[王冬一、 薛春瑜、 仲崇立 2009 58 5552]
[23] Jorgensen W L, Madura J D, Swenson C J 1984 J . Am. Chem. Soc. 106 813
[24] Yu D Q, Chen M 2006 Acta Phys. Sin. 55 1628 (in Chinese)[余大启、 陈 民 2006 55 1628]
[25] Vlugt T J H, Krishna R, Smit B 1999 J. Phys. Chem. B 103 1102
[26] Smit B, Siepmann J I 1994 J. Phys. Chem. 98 8442
[27] Yang Q Y, Zhong C L 2005 J. Phys. Chem. B 109 11862
[28] Frenkel D, Smit B 2002 Understanding molecular simulation: from algorithms to applications (San Diego: Academic Press) p63
[29] Denise C F, Dubbeldam D, Snurr R Q 2009 Diffusion-fundamentals. Org. 11 78
[30] Luo Y R, Yu S Q, Zhang Z D 2010 University Chemistry 25 35 (in Chinese) [罗渝然、 俞书勤、 张祖德 2010 大学化学 25 35]
[31] Chen J, Chen D Q, Zhang J L 2007 Chin. Phys. 16 2779
[32] Meng L J, Li R W, Sun J D, Liu S J 2007 Acta Phys. Sin. 58 2637 (in Chinese) [孟丽娟、 李融武、 孙俊东、 刘绍军 2007 58 2637]
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