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Effect of framework flexibility on diffusion of short alkanes in metal-organic framework

Xiang Hui Liu Da-Huan Yang Qing-Yuan Mi Jian-Guo Zhong Chong-Li

Effect of framework flexibility on diffusion of short alkanes in metal-organic framework

Xiang Hui, Liu Da-Huan, Yang Qing-Yuan, Mi Jian-Guo, Zhong Chong-Li
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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.
    • Funds:
    [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

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    Ferey G 2008 Chem. Soc. Rev. 37 191

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    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]

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    Hu K, Tang Y 2008 Chin. Phys. B. 17 3536

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    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, Lour 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 物理学报 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 物理学报 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 物理学报 58 2637]

  • [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, Lour 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 物理学报 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 物理学报 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 物理学报 58 2637]

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  • Received Date:  02 November 2010
  • Accepted Date:  07 December 2010
  • Published Online:  15 September 2011

Effect of framework flexibility on diffusion of short alkanes in metal-organic framework

  • 1. College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China

Abstract: 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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