Adsorption and diffusion of methanol, glycerol, and their mixtures in a metal organic framework

Industrial and Engineering Chemistry Research

Volumn 50, Issue 24, 2011, Pages 14084-14089

  Yang, Li ^a,b   Sandler, Stanley I ^b   Vlachos, Dionisios G ^b   Peng, Changjun ^a   Liu, Honglai ^a   Hu, Ying ^a  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CANONICAL ENSEMBLE; GRAND CANONICAL MONTE CARLO SIMULATION; INFINITE DILUTION; METAL ORGANIC FRAMEWORK; METHANOL CONCENTRATION; MOLECULAR DYNAMICS SIMULATIONS; SMALL CONCENTRATION;

ADSORPTION; DIFFUSION; GLYCEROL; METHANOL; MOLECULAR DYNAMICS; ORGANIC POLYMERS; ORGANOMETALLICS;

ORGANIC SOLVENTS;

EID: 83655192521     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie201807z     Document Type: Article

References (28)

1. Behr, A.; Eilting, J.; Irawadi, K.; Leschinski, J.; Lindner, F. Improved Utilisation of Renewable Resources: New Important Derivatives of Glycerol Green Chem. 2008, 10, 13
2. Jia, C. J.; Liu, Y.; Schmidt, W.; Lu, A. H.; Schuth, F. Small-sized HZSM-5 Zeolite as Highly Active Catalyst for Gas Phase Dehydration of Glycerol to Acrolein J. Catal. 2010, 269, 71
3. Chai, S. H.; Wang, H. P.; Liang, Y.; Xu, B. Q. Sustainable Production of Acrolein: Investigation of Solid Acid-Base Catalysts for Gas-Phase Dehydration of Glycerol Green Chem. 2007, 9, 1130
4. Clacens, J. M.; Pouilloux, Y.; Barrault, J. Selective Etherification of Glycerol to Polyglycerols over Impregnated Basic MCM-41 Type Mesoporous Catalysts Appl. Catal., A: Gen. 2002, 227, 181
5. Czaja, A. U.; Trukhan, N.; Muller, U. Industrial Applications of Metal-Organic Frameworks Chem. Soc. Rev. 2009, 38, 1284
6. Lee, J.; Farha, O. K.; Roberts, J.; Scheidt, K. A.; Nguyen, S. T.; Hupp, J. T. Metal-Organic Framework Materials as Catalysts Chem. Soc. Rev. 2009, 38, 1450
7. Eddaoudi, M.; Kim, J.; Rosi, N.; Vodak, D.; Wachter, J.; OKeeffe, M.; Yaghi, O. M. Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage Science 2002, 295, 469
8. Yaghi, O. M.; OKeeffe, M.; Ockwig, N. W.; Chae, H. K.; Eddaoudi, M.; Kim, J. Reticular Synthesis and the Design of New Materials Nature 2003, 423, 705
9. 4 in Silicalite, C-168 Schwarzite, and IRMOF-1: A Comparative Study from Monte Carlo Simulation Langmuir 2007, 23, 659
10. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. UFF, A Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations J. Am. Chem. Soc. 1992, 114, 10024
11. 2 Storage Langmuir 2008, 24, 6270
12. Amirjalayer, S.; Tafipolsky, M.; Schmid, R. Molecular Dynamics Simulation of Benzene Diffusion in MOF-5: Importance of Lattice Dynnamics. Angew. Chem., Int. Ed. 2007, 46, 463.
13. Ford, D. C.; Dubbeldam, D.; Snurr, R. Q. The Effect of Framework Flexibility on Diffusion of Small Molecules in the Metal-Organic Framework IRMOF-1. Diffusion-fundamentals.org 2009, 11, article 78,1.
14. Martin, M. G.; Siepmann, J. I. Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes J. Phys. Chem. B 1998, 102, 2569
15. Wick, C. D.; Martin, M. G.; Siepmann, J. I. Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes J. Phys. Chem. B 2000, 104, 8008
16. Chen, B.; Potoff, J. J.; Siepmann, J. I. Monte Carlo Calculations for Alcohols and their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols J. Phys. Chem. B 2001, 105, 3093
17. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 1987.
18. Frenkel, D.; Smit, B. Understanding Molecular Simulation from Algorithms to Applications; Academic Press: London, 2002.
19. 22 n-Alkanes on ZSM-5 J. Phys. Chem. B 2003, 107, 10760
20. Chempath, S.; Denayer, J. F. M.; De Meyer, K. M. A.; Baron, G. V.; Snurr, R. Q. Adsorption of Liquid-Phase Alkane Mixtures in Silicalite: Simulations and Experiment Langmuir 2004, 20, 150
21. Chempath, S.; Snurr, R. Q.; Low, J. J. Molecular Modeling of Binary Liquid-Phase Adsorption of Aromatics in Silicalite AIChE J. 2004, 50, 463
22. Duren, T.; Sarkisov, L.; Yaghi, O. M.; Snurr, R. Q. Design of New Materials for Methane Storage Langmuir 2004, 20, 2683
23. Duren, T.; Snurr, R. Q. Assessment of Isoreticular Metal-Organic Frameworks for Adsorption Separations: A Molecular Simulation Study of Methane/n-Butane mixtures J. Phys. Chem. B 2004, 108, 15703
24. Fennell, C. J.; Gezelter, J. D. Is the Ewald Summation Still Necessary? Pairwise Alternatives to the Accepted Standard for Long-Range Electrostatics J. Chem. Phys. 2006, 124, 12
25. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular-Dynamics J. Comput. Phys. 1995, 117, 1
26. Hockney, R.; Eastwood, J. Computer-Simulation Using Particles; Adam Hilger: New York, 1989.
27. Tuckerman, M.; Berne, B. J.; Martyna, G. J. Reversible Multiple Time Scale Molecular-Dynamics J. Chem. Phys. 1992, 97, 1990
28. 4 in Silicalite, C168 Schwarzite, and IRMOF-1: A Comparative Study from Molecular Dynamics Simulation Langmuir 2008, 24, 5474