Computational Modeling of bio-MOFs for CO2/CH4 separations

Chemical Engineering Science

Volumn 130, Issue , 2015, Pages 120-128

  Erucar, Ilknur ^a   Keskin, Seda ^a  

^a KOÇ UNIVERSITY   (Turkey)

Author keywords

CO2 separation; Metal organic frameworks; Molecular dynamics; Molecular simulations

Indexed keywords

ADSORPTION; ADSORPTION ISOTHERMS; AIR PURIFICATION; AMINO ACIDS; BIOCOMPATIBILITY; CARBON DIOXIDE; CRYSTALLINE MATERIALS; GAS PERMEABILITY; JAVA PROGRAMMING LANGUAGE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; ORGANOMETALLICS; SEPARATION;

ADSORPTION SELECTIVITY; BIOCOMPATIBLE METALS; CHEMICAL FUNCTIONALITY; COMPUTATIONAL MODEL; MEMBRANE SELECTIVITY; METAL ORGANIC FRAMEWORK; MOLECULAR SIMULATIONS; SINGLE COMPONENTS;

GAS PERMEABLE MEMBRANES;

EID: 84926051945     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2015.03.016     Document Type: Article

References (46)

1. Akkermans R.L., Spenley N.A., Robertson S.H. Monte Carlo methods in materials studio. Mol. Simul. 2013, 39:1153-1164.
2. Allen F.H. The cambridge structural database: a quarter of a million crystal structures and rising. Acta Crystallogr. Sect. B: Struct. Sci. 2002, 58:380-388.
3. An J., Geib S.J., Rosi N.L. Cation-triggered drug release from a porous zinc-adeninate metal-organic framework. J. Am. Chem. Soc. 2009, 131:8376-8377.
4. 2 uptake in a cobalt Adeninate metal-organic framework exhibiting pyrimidine- and amino-decorated pores. J. Am. Chem. Soc. 2009, 132:38-39.
5. Arstad B., Fjellvåg H., Kongshaug K., Swang O., Blom R. Amine functionalised metal organic frameworks (MOFs) as adsorbents for carbon dioxide. Adsorption 2008, 14:755-762.
6. 2 mixtures in a bio-MOF material from molecular simulations. J. Phys. Chem. C 2011, 115:6833-6840.
7. Babarao R., Jiang J. Unprecedentedly high selective adsorption of gas mixtures in rho zeolite-like metal-organic framework: a molecular simulation study. J. Am. Chem. Soc. 2009, 131:11417-11425.
8. 2 selectivity in a metal-organic framework by cavity modification. J. Mater. Chem. 2009, 19:2131-2134.
9. Banerjee R., Furukawa H., Britt D., Knobler C., O'Keeffe M., Yaghi O.M. Control of pore size and functionality in isoreticular zeolitic imidazolate frameworks and their carbon dioxide selective capture properties. J. Am. Chem. Soc. 2009, 131:3875-3877.
10. 4 separation performance of bio-MOF-1 membranes. Chem. Commun. 2012, 48:5130-5132.
11. Buch V. Path integral simulations of mixed para-D2 and ortho-D2 clusters: the orientational effects. J. Chem. Phys. 1994, 100:7610-7629.
12. 2 capture: a molecular simulation study. ChemSusChem 2010, 3:982-988.
13. 4. J. Am. Chem. Soc. 2009, 131:6326-6327.
14. Dubbeldam D., Calero S., Maesen T.L., Smit B. Incommensurate diffusion in confined systems. Phys. Rev. Lett. 2003, 90:245901-245904.
15. Einstein A. Investigations on the Theory of the Brownian Movement 1956, Courier Corporation, New York.
16. Frenkel D., Smit B. Understanding Molecular Simulation: From Algorithms to Applications 2001, Elsevier Science, San Diego.
17. Getman R.B., Bae Y.-S., Wilmer C.E., Snurr R.Q. Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks. Chem. Rev. 2011, 112:703-723.
18. Greathouse J.A., Allendorf M.D. Force field validation for molecular dynamics simulations of IRMOF-1 and other isoreticular zinc carboxylate coordination polymers. J. Phys. Chem. C 2008, 112:5795-5802.
19. Greathouse J.A., Kinnibrugh T.L., Allendorf M.D. Adsorption and separation of noble gases by IRMOF-1: grand canonical Monte Carlo simulations. Ind. Eng. Chem. Res. 2009, 48:3425-3431.
20. 2 (dobdc). Microporous Mesoporous Mater. 2012, 151:481-487.
21. Imaz I., Rubio-Martinez M., An J., Sole-Font I., Rosi N.L., Maspoch D. Metal-biomolecule frameworks (MBioFs). Chem. Commun. 2011, 47:7287-7302.
22. Keskin S., Heest T.M.V., Sholl D.S. Can metal-organic framework materials play a useful role in large-scale carbon dioxide separations?. ChemSusChem 2010, 3:879-891.
23. Keskin S., Sholl D.S. Efficient methods for screening of metal organic framework membranes for gas separations using atomically-detailed models. Langmuir 2009, 25:11786-11795.
24. 4 mixtures. Chem. Eng. J. 2007, 133:121-131.
25. 2 capture. J. Memb. Sci. 2010, 360:323-333.
26. Krishna R., Van Baten J.M. In silico screening of metal-organic frameworks in separation applications. Phys. Chem. Chem. Phys. 2011, 13:10593-10616.
27. 2 selectivity and water stability in an isoreticular series of bio-MOF-11 analogues. Chem. Sci. 2013, 4:1746-1755.
28. 2 adsorption-based separation by metal organic framework (Cu-BTC) versus zeolite (13×). Energy Fuels 2009, 23:2785-2789.
29. 2 through silicalite via molecular simulations. J. Phys. Chem. B 2001, 105:777-788.
30. Martin M.G., Siepmann J.I. Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes. J. Phys. Chem. B 1998, 102:2569-2577.
31. Materials Studio v7.0. Biovia Software Inc., S.D., CA 92121,USA.
32. Mayo S.L., Olafson B.D., Goddard W.A.I. Dreiding: a generic force field for molecular simulations. J. Phys. Chem. 1990, 94:8897-8909.
33. Merkel T.C., Lin H., Wei X., Baker R. Power plant post-combustion carbon dioxide capture: an opportunity for membranes. J. Membr. Sci. 2010, 359:126-139.
34. Potoff J.J., Siepmann J.I. Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen. AIChE J. 2001, 47:1676-1682.
35. 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, 114:10024-10035.
36. Robeson L.M. The upper bound revisited. J. Membr. Sci. 2008, 320:390-400.
37. Sarkisov L., Harrison A. Computational structure characterisation tools in application to ordered and disordered porous materials. Mol. Simul. 2011, 37:1248-1257.
38. Smit B., Maesen T.L.M. Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity. Chem. Rev. 2008, 108:4125-4184.
39. Thornton A.W., Dubbeldam D., Liu M.S., Ladewig B.P., Hill A.J., Hill M.R. Feasibility of zeolitic imidazolate framework membranes for clean energy applications. Energy Environ. Sci. 2012, 5:7637-7646.
40. 4 separation. J. Am. Chem. Soc. 2009, 132:76-78.
41. Venna, S.R., Carreon, M.A., 2014. Metal organic framework membranes for carbon dioxide separation. Chem. Eng. Sci. 124, 3-19.
42. Wilmer C.E., Kim K.C., Snurr R.Q. An extended charge equilibration method. J. Phys. Chem. Lett. 2012, 3:2506-2511.
43. 4 separation. J. Mater. Chem. A 2014, 2:1239-1241.
44. 4 in zeolitic imidazolate framework-8: effect of structural flexibility. J. Phys. Chem. C 2014, 118:8788-8794.
45. Zhang M., Gu Z.-Y., Bosch M., Perry Z. and Zhou H.-C., Biomimicry in metal-organic materials, Coord. Chem. Rev. , in press. http://dx.doi.org/10.1016/j.ccr.2014.05.031.
46. 2 capture and separation. Energy Environ. Sci. 2014, 7:2868-2899.