Gas adsorption and diffusion in a highly CO₂ selective metal–organic framework: molecular simulations

References

• Eddaoudi , M. , Li , H. and Yaghi , O.M. 2000 . Highly porous and stable metal-organic frameworks: Structure design and sorption properties . J. Am. Chem. Soc. , 122 : 1391 – 1397 .
   Web of Science ®Google Scholar
• Li , H. , Eddaoudi , M. , O'Keeffe , M. and Yaghi , O.M. 1999 . Design and synthesis of an exceptionally stable and highly porous metal-organic framework . Nature , 402 : 276 – 279 .
   Web of Science ®Google Scholar
• Liu , Y.H. , Liu , D.H. , Yang , Q.Y. , Mi , J.G. and Zhong , C.L. 2010 . Comparative study of separation performance of COFs and MOFs for CH4/CO2/H2 mixtures . Ind. Eng. Chem. Res. , 49 : 2902 – 2906 .
   Web of Science ®Google Scholar
• Zhao , Z. , Li , Z. and Lin , Y.S. 2009 . Adsorption and diffusion of carbon dioxide on metal organic framework (MOF-5) . Ind. Eng. Chem. Res. , 48 : 10015 – 10020 .
   Web of Science ®Google Scholar
• Rankin , R.B. , Liu , J. , Kulkarni , A.D. and Johnson , J.K. 2009 . Adsorption and diffusion of light gases in ZIF-68 and ZIF-70: A simulation study . J. Phys. Chem. C , 113 : 16906 – 16914 .
   Web of Science ®Google Scholar
• Düren , T. , Bae , Y.S. and Snurr , R.Q. 2009 . Using molecular simulation to characterize metal organic frameworks for adsorption applications . Chem. Soc. Rev. , 38 : 1237 – 1247 .
   PubMed Web of Science ®Google Scholar
• Chen , Y. and Jiang , J. 2010 . A bio-metal-organic framework for highly selective CO2 capture: A molecular simulation study . ChemSusChem , 3 : 982 – 988 .
   PubMed Web of Science ®Google Scholar
• Babarao , R. , Jiang , J. and Sandler , S.I. 2009 . Molecular simulations for adsorptive separation of CO2/CH4 mixture in metal-exposed, catenated, and charged metal organic frameworks . Langmuir , 25 : 5239 – 5247 .
   PubMed Web of Science ®Google Scholar
• Liu , B. , Yang , Q. , Xue , C. , Zhong , C. , Chen , B. and Smit , B. 2008 . Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study . J. Phys. Chem. C , 112 : 9854 – 9860 .
   Web of Science ®Google Scholar
• Dubbeldam , D. , Frost , H. , Walton , K.S. and Snurr , R.Q. 2007 . Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1 . Fluid Phase Equilibr. , 261 : 152 – 161 .
   Web of Science ®Google Scholar
• He , P. , Liu , H. , Li , Y.F. , Lei , Z.G. , Huang , S.P. , Wang , P. and Tian , H.P. 2012 . Enhanced selectivity and capacity of adsorption of CO2 and CH4 in zeolite-like metal-organic frameworks with different extra-framework cations: A molecular simulation study . Mol. Simulat. , 38 : 72 – 83 .
   Web of Science ®Google Scholar
• Liu , D.H. , Yang , Q.Y. and Zhong , C.L. 2009 . Adsorption of methane in heterometallic metal-organic frameworks with anions: A molecular simulation study . Mol. Simulat. , 35 : 213 – 219 .
   Web of Science ®Google Scholar
• Bao , X.Y. , Broadbelt , L.J. and Snurr , R.Q. 2009 . A computational study of enantioselective adsorption in a homochiral metal-organic framework . Mol. Simulat. , 35 : 50 – 59 .
   Web of Science ®Google Scholar
• Suraweera , N.S. , Xiong , R.C. , Luna , J.P. , Nicholson , D.M. and Keffer , D.J. 2011 . On the relationship between the structure of metal-organic frameworks and the adsorption and diffusion of hydrogen . Mol. Simulat. , 37 : 621 – 639 .
   Web of Science ®Google Scholar
• Skoulidas , A.I. 2004 . Molecular dynamics simulations of gas diffusion in metal-organic frameworks: Argon in CuBTC . J. Am. Chem. Soc. , 126 : 1356 – 1357 .
   PubMed Web of Science ®Google Scholar
• Skoulidas , A.I. and Sholl , D.S. 2005 . Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations . J. Phys. Chem. B , 109 : 15760 – 15768 .
   PubMed Web of Science ®Google Scholar
• Keskin , S. 2012 . Adsorption, diffusion and separation of CH4/H2 mixtures in covalent organic frameworks: Molecular simulations and theoretical predictions . J. Phys. Chem. C , 116 : 1772 – 1779 .
   Web of Science ®Google Scholar
• Seehamart , K. , Chmelik , C. , Krishna , R. and Fritzsche , S. 2011 . Molecular dynamics investigation of the self diffusion of binary mixture diffusion in the metal organic framework Zn(Tbip) accounting for the framework flexibility . Microporous Mesoporous Mater. , 143 : 125 – 131 .
   Web of Science ®Google Scholar
• Liu , J. , Keskin , S. , Sholl , D. and Johnson , J.K. 2011 . Molecular simulations and theoretical predictions for adsorption and diffusion of CH4/H2 and CO2/CH4 mixtures in ZIF-68 and ZIF-70 . J. Phys. Chem. C , 115 : 12560 – 12566 .
   Web of Science ®Google Scholar
• Wehring , M. , Gascon , J. , Dubbeldam , D. , Kapteijn , F. , Snurr , R.Q. and Stallmach , F. 2010 . Self-diffusion studies in CuBTC by PFG NMR and MD simulations . J. Phys. Chem. C , 114 : 10527 – 10534 .
   Web of Science ®Google Scholar
• Liu , D. , Zheng , C. , Yang , Q. and Zhong , C. 2009 . Understanding the adsorption and diffusion of carbon dioxide in zeolitic imidazolate frameworks: A molecular simulation study . J. Phys. Chem. C , 113 : 5004 – 5009 .
   Web of Science ®Google Scholar
• Liu , J.C. , Lee , J.Y. , Pan , L. , Obermyer , R.T. , Simizu , S. , Zande , B. , Sankar , S.G. , Li , J. and Johnson , J.K. 2011 . One-dimensional adsorption and diffusion in Zn(Tbip) . Mol. Simulat. , 37 : 640 – 646 .
   Web of Science ®Google Scholar
• Zheng , B.S. , Bai , J.F. , Duan , J.G. , Wojtas , L. and Zaworotko , M.J. 2011 . Enhanced Co(2) binding affinity of a high-uptake rht-type metal-organic framework decorated with acylamide groups . J. Am. Chem. Soc. , 133 : 748 – 751 .
   PubMed Web of Science ®Google Scholar
• Li , B.Y. , Zhang , Z.J. , Li , Y. , Yao , K.X. , Zhu , Y.H. , Deng , Z.Y. , Yang , F. , Zhou , X.J. , Li , G.H. , Wu , H.H. , Nijem , N. , Chabal , Y.J. , Lai , Z.P. , Han , Y. , Shi , Z. , Feng , S.H. and Li , J. 2012 . Enhanced binding affinity, remarkable selectivity, and high capacity of CO2 by dual functionalization of a rht-type metal-organic framework . Angew. Chem. Int. Ed , 51 : 1412 – 1415 .
   PubMed Web of Science ®Google Scholar
• Rappe , A.K. , Casewit , C.J. , Colwell , K.S. , Goddard , W.A. and Skiff , W.M. 1992 . UFF, A full periodic table force field for molecular mechanics and molecular dynamics simulations . J. Am. Chem. Soc. , 114 : 10024 – 10035 .
   Web of Science ®Google Scholar
• Mayo , S.L. , Olafson , B.D. and Goddard , W.A. 1990 . Dreiding: A generic force field for molecular simulations . J. Phys. Chem. C , 94 : 8897 – 8909 .
   Web of Science ®Google Scholar
• Jiang , S.Y. , Gubbins , K.E. and Zollweg , J.A. 1993 . Adsorption, isosteric heat and commensurate-incommensurate transition of methane on graphite . Mol. Phys. , 80 : 103 – 116 .
   Web of Science ®Google Scholar
• Buch , V. 1994 . Path-integral simulations of mixed para-D-2 and ortho-D-2 clusters – the orientational effects . J. Chem. Phys. , 100 : 7610 – 7629 .
   Web of Science ®Google Scholar
• Keskin , S. , Liu , J. , Rankin , R.B. , Johnson , J.K. and Sholl , D.S. 2009 . Progress, opportunities, and challenges for applying atomically detailed modeling to molecular adsorption and transport in metal-organic framework materials . Ind. Eng. Chem. Res. , 48 : 2355 – 2371 .
   Web of Science ®Google Scholar
• Potoff , J.J. and Siepmann , J.I. 2001 . Vapor-liquid equilibria of mixtures contaning alkanes, carbon dioxide, and nitrogen . AIChE J. , 47 : 1676 – 1682 .
   Web of Science ®Google Scholar
• Xu , Q. and Zhong , C. 2010 . A general approach for estimating framework charges in metal-organic frameworks . J. Phys. Chem. C , 114 : 5035 – 5042 .
   Web of Science ®Google Scholar
• Keskin , S. 2011 . Atomistic simulations for adsorption, diffusion, and separation of gas mixtures in zeolite imidazolate frameworks . J. Phys. Chem. C , 115 : 800 – 807 .
   Web of Science ®Google Scholar
• Francl , M.M. , Carey , C. , Chirlian , L.E. and Gange , D.M. 1996 . Charges fit to electrostatic potentials. II. Can atomic charges be unambiguously fit to electrostatic potentials? . J. Comput. Chem. , 17 : 367 – 383 .
   Web of Science ®Google Scholar
• Skoulidas , A.I. and Sholl , D.S. 2003 . Molecular dynamics of self, corrected, and transport diffusivities of light gases in four silica zeolites to assess influences of pore shape and connectivity . J. Phys. Chem. A , 107 : 10132 – 10141 .
   Web of Science ®Google Scholar
• Goj , A. , Sholl , D.S. , Akten , E.D. and Kohen , D. 2002 . Atomistic simulations of CO2 and N2 adsorption in silica zeolites: The impact of pore size and shape . J. Phys. Chem. B , 106 : 8367 – 8375 .
   Web of Science ®Google Scholar
• Keil , F.J. , Krishna , R. and Coppens , M.O. 2000 . Modeling of diffusion in zeolites . Rev. Chem. Eng. , 16 : 71 – 197 .
   Web of Science ®Google Scholar
• Frenkel , D. and Smit , B. 2002 . Understanding Molecular Simulation: From Algorithms to Applications , 2nd ed. , San Diego, CA : Academic Press .
   Google Scholar
• Sanborn , M.J. and Snurr , R.Q. 2000 . Diffusion of binary mixtures of CF4 and N-alkanes in faujasite . Sep. Purif. Technol. , 20 : 1 – 13 .
   Web of Science ®Google Scholar
• Keskin , S. , Liu , J. , Johnson , J.K. and Sholl , D.S. 2008 . Testing the accuracy of correlations for multi-component mass transport of adsorbed gases in metal organic frameworks: Diffusion of H2/CH4 mixtures in Cu-Btc . Langmuir , 24 : 8254 – 8261 .
   PubMed Web of Science ®Google Scholar
• Battisti , A. , Taioli , S. and Garberoglio , G. 2011 . Zeolitic imidazolate frameworks for separation of binary mixtures of CO2, CH4, N2 and H2: A computer simulation investigation . Microporous Mesoporous Mater. , 143 : 46 – 53 .
   Web of Science ®Google Scholar
• Zheng , C.C. , Liu , D.H. , Yang , Q.Y. , Zhong , C.L. and Mi , J.G. 2009 . Computational study on the influences of framework charges on CO2 uptake in metal-organic frameworks . Ind. Eng. Chem. Res. , 48 : 10479 – 10484 .
   Web of Science ®Google Scholar
• Keskin , S. , van Heest , T.M. and Sholl , D.S. 2010 . Can metal-organic framework materials play a useful role in large-scale carbon dioxide separations? . ChemSusChem , 3 : 879 – 891 .
   PubMed Web of Science ®Google Scholar
• Myers , A.L. and Prausnitz , J.M. 1965 . Thermodynamics of mixed-gas adsorption . AIChE J. , 11 : 121 – 125 .
   Web of Science ®Google Scholar
• Chen , H. and Sholl , D.S. 2006 . Efficient simulation of binary adsorption isotherms using transition matrix Monte Carlo . Langmuir , 22 : 709 – 716 .
   Web of Science ®Google Scholar
• Keskin , S. 2010 . Comparing performance of CPO and IRMOF membranes for gas separations using atomistic models . Ind. Eng. Chem. Res. , 48 : 11689 – 11696 .
   Web of Science ®Google Scholar
• Guo , H. , Shi , F. , Ma , Z. and Liu , X. 2010 . Molecular simulation for adsorption and separation of CH4/H2 in zeolitic imidazolate frameworks . J. Phys. Chem. C , 114 : 12158 – 12165 .
   Web of Science ®Google Scholar
• Keskin , S. and Sholl , D.S. 2009 . Efficient methods for screening of metal organic framework membranes for gas separations using atomically-detailed models . Langmuir , 25 : 11786 – 11795 .
   PubMed Web of Science ®Google Scholar
• Yang , Q.Y. and Zhong , C.L. 2006 . Molecular simulation of carbon dioxide/methane/hydrogen mixture adsorption in metal-organic frameworks . J. Phys. Chem. B , 110 : 17776 – 17783 .
   PubMed Web of Science ®Google Scholar
• Liu , B. and Smit , B. 2010 . Molecular simulation studies of separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs . J. Phys. Chem. C , 114 : 8515 – 8522 .
   Web of Science ®Google Scholar
• Krishna , R. and van Baten , J.M. 2011 . In silico screening of metal-organic frameworks in separation applications . Phys. Chem. Chem. Phys. , 13 : 10593 – 10616 .
   PubMed Web of Science ®Google Scholar
• Yang , Q. and Zhong , C. 2005 . Molecular simulation of adsorption and diffusion of hydrogen in metal-organic frameworks . J. Phys. Chem. B , 109 : 11862 – 11864 .
   PubMed Web of Science ®Google Scholar
• Xue , C. , Zhou , Z. , Liu , B. , Ynag , Q. and Zhong , C. 2009 . Methane diffusion mechanism in catenated metal organic frameworks . Mol. Simulat. , 35 : 373 – 380 .
   Web of Science ®Google Scholar
• Liu , J. and Johnson , J.K. 2009 . Prediction of CH4/H2 mixture selectivity in Zn(Tbip) from computer simulations . J. Low Temp. Phys. , 157 : 268 – 276 .
   Web of Science ®Google Scholar
• Krishna , R. and van Baten , J.M. 2007 . Using molecular simulations for screening of zeolites for separation of CO2/CH4 mixtures . Chem. Eng. J. , 133 : 121 – 131 .
   Web of Science ®Google Scholar
• Krishna , R. and van Baten , J.M. 2010 . In silica screening of zeolite membranes for CO2 capture . J. Membr. Sci. , 360 : 323 – 333 .
   Web of Science ®Google Scholar
• Keskin , S. and Sholl , D.S. 2007 . Screening metal-organic framework materials for membrane-based methane/carbon dioxide separations . J. Phys. Chem. C , 111 : 14055 – 14059 .
   Web of Science ®Google Scholar
• Chen , H. and Sholl , D.S. 2006 . Predictions of selectivity and flux for single-walled carbon nanotubes and membranes . J. Membr. Sci. , 269 : 152 – 160 .
   Web of Science ®Google Scholar
• Li , S. , Falconer , J.L. , Noble , R.D. and Krishna , R. 2007 . Interpreting unary, binary and ternary mixture permeation across a SAPO-34 membrane with loading-dependent Maxwell-Stefan diffusivities . J. Phys. Chem. C , 111 : 5075 – 5082 .
   Web of Science ®Google Scholar
• Jee , S.-E. and Sholl , D.S. 2009 . Carbon dioxide and methane transport in DDR zeolite: Insights from molecular simulations into carbon dioxide separations in small pore zeolites . J. Am. Chem. Soc. , 131 : 7896 – 7904 .
   Web of Science ®Google Scholar