An improved CO2 adsorption efficiency for the zeolites impregnated with the amino group: A molecular simulation approach

International Journal of Greenhouse Gas Control

Volumn 19, Issue , 2013, Pages 350-357

  Kim, Kiwoong ^a   Lee, Sooho ^a   Ryu, Ji Ho ^a   Lee, Kwang Soon ^a   Lee, Won Bo ^a  

^a Sogang University   (South Korea)

Author keywords

Molecular dynamics; Molecular transportation; Monte Carlo simulation

Indexed keywords

ADSORPTION; CARBON DIOXIDE; DIFFUSION IN LIQUIDS; MIXTURES; MOLECULAR DYNAMICS; PORE SIZE; ZEOLITES;

ADSORPTION CAPACITIES; ADSORPTION SELECTIVITY; AMINO FUNCTIONAL GROUP; ATTRACTIVE INTERACTIONS; GRAND CANONICAL MONTE CARLO SIMULATION; HIGH PRESSURE REGIONS; MOLECULAR SIMULATIONS; SELF-DIFFUSION COEFFICIENTS;

MONTE CARLO METHODS;

ADSORPTION; AMINO ACID; CARBON DIOXIDE; CARBON SEQUESTRATION; COMPUTER SIMULATION; EFFICIENCY MEASUREMENT; ELEMENT MOBILITY; MOLECULAR ANALYSIS; MONTE CARLO ANALYSIS; NUMERICAL MODEL; UNDERGROUND STORAGE; ZEOLITE;

EID: 84885901992     PISSN: 17505836     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijggc.2013.09.013     Document Type: Article

References (54)

1. Arstad B., Fjellvåg H., Kongshaug K.O., Swang O., Blom R. Amine functionalised metal organic frameworks (MOFs) as adsorbents for carbon dioxide. Adsorption 2008, 14:755-762.
2. Baerlocher C., McCusker L.B. Database of Zeolite Structure 2002, International Zeolite Association.
3. 2: a computer simulation investigation. Microporous and Mesoporous Materials 2011, 143:46-53.
4. Berendsen H.J.C., Van Der Spoel D., van Drunen R. GROMACS: A message-passing parallel molecular dynamics implementation. Computer Physics Communications 1995, 91:43-56.
5. Bezus A.G., Kiselev A.V., Lopatkin A.A., Du P.Q. Molecular statistical calculation of the thermodynamic adsorption characteristics of zeolites using the atom-atom approximation. Part 1. Adsorption of methane by zeolite NaX. Journal of the Chemical Society, Faraday Transactions 1978, 2(74):367-379.
6. 2 capture by adsorption: materials and process development. International Journal of Greenhouse Gas Control 2007, 1:11-18.
7. Chatterjee S., Schütz G.M. Diffusion of a hydrocarbon mixture in a one-dimensional zeolite channel: an exclusion model approach. Microporous and Mesoporous Materials 2009, 125:143-148.
8. Coste C., Delfau J.B., Even C., Saint Jean M. Single-file diffusion of macroscopic charged particles. Physical Review E 2010, 81:051201.
9. Czaplewski K.F., Reitz T.L., Kim Y.J., Snurr R.Q. One-dimensional zeolites as hydrocarbon traps. Microporous and Mesoporous Materials 2002, 56:55-64.
10. Fedders P.A., Sankey O.F. Correlation functions for simple hopping in a simple cubic lattice. Physical Review B 1978, 18:5938-5947.
11. Férey G.G. Hybrid porous solids: past, present, future. Chemical Society Reviews 2007, 37:191-214.
12. 4 adsorption in zeolites. Adsorption 2007, 13:469-476.
13. Gupta A., Chempath S., Sanborn M.J., Clark L.A., Snurr R.Q. Object-oriented programming paradigms for molecular modeling. Molecular Simulation 2002, 29:29-46.
14. Hahn K., Karger J., Kukla V. Single-file diffusion observation. Physical Review Letters 1996, 76:2762-2765.
15. Harris J.G., Yung K.H. Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model. Journal of Physical Chemistry 1995, 99:12021-12024.
16. Haszeldine R.S. Carbon capture and storage: how green can black be?. Science 2009, 325:1647-1652.
17. 2 capture from flue gas-aspects from materials and theoretical chemistry. Nanoscale 2010, 2:1819.
18. Hicks J.C., Drese J.H., Fauth D.J., Gray M.L., Qi G., Jones C.W. Designing adsorbents for CO capture from flue gas-hyperbranched aminosilicas capable of capturing CO reversibly. Journal of the American Chemical Society 2008, 130:2902-2903.
19. Hong S.M., Kim S.H., Lee K.B. Adsorption of carbon dioxide on 3-aminopropyl-triethoxysilane modified graphite oxide. Energy & Fuels 2013, 27:3358-3363.
20. IEA Annual Energy Outlook 2003, DOE/IEA-0383. Technical Report 2003.
21. Jaramillo E., Auerbach S.M. New force field for Na cations in faujasite-type zeolites. Journal of Physical Chemistry B 1999, 103:9589-9594.
22. Karger J., Petzold M., Pfeifer H., Ernst S., Weitkamp J. Single-file diffusion and reaction in zeolites. Journal of Catalysis 1992, 136:283-299.
23. Kärger J., Ruthven D.M., Theodorou D.N. Diffusion in Nanoporous Materials 2012, John Wiley & Sons, New Jersey.
24. 4-5: molecular dynamics investigations. Molecular Physics 1996, 87:367-387.
25. Kiselev A.V., Lopatkin A.A., Shulga A.A. Molecular statistical calculation of gas adsorption by silicalite. Zeolites 1985, 5:261-267.
26. 2 capture. Journal of Membrane Science 2010, 360:323-333.
27. Krishna R., Van Baten J.M. Screening of zeolite adsorbents for separation of hexane isomers: a molecular simulation study. Separation and Purification Technology 2007, 15:246-255.
28. Kukla V., Kornatowski J., Demuth D., Gimus I., Pfeifer H., Rees L.V.C., Schunk S., Unger K.K., Karger J. NMR studies of single-file diffusion in unidimensional channel zeolites. Science 1996, 272:702-704.
29. Levitt D.G. Dynamics of a single-file pore: non-Fickian behavior. Physical Review A 1973, 8:3050-3054.
30. Lin L.C., Berger A.H., Martin R.L., Kim J., Swisher J.A., Jariwala K., Rycroft C.H., Bhown A.S., Deem M.W., Haranczyk M., Smit B. In silico screening of carbon-capture materials. Nature Materials 2012, 11:633-641.
31. Lindahl E., Hess B., Van Der Spoel D. GROMACS 3.0: a package for molecular simulation and trajectory analysis. Journal of Molecular Modeling 2001, 7:306-317.
32. 2 by ZIFs. Journal of Physical Chemistry C 2010, 114:1-8.
33. Liu D., Zheng C., Yang Q., Zhong C. Understanding the Adsorption and Diffusion of Carbon Dioxide in Zeolitic Imidazolate Frameworks: A Molecular Simulation Study. Journal of Physical Chemistry C 2009, 113:5004-5009.
34. Lizana L., Ambjörnsson T. Diffusion of finite-sized hard-core interacting particles in a one-dimensional box: tagged particle dynamics. Physical Review E 2009, 80:051103.
35. Meersmann T., Logan J.W., Simonutti R., Caldarelli S., Comotti A., Sozzani P., Kaiser L.G., Pines A. Exploring single-file diffusion in one-dimensional nanochannels by laser-polarized 129Xe NMR spectroscopy. The Journal of Physical Chemistry A 2000, 104:11665-11670.
36. Murthy C.S., Singer K., Klein M.L., McDonald I.R. Pairwise additive effective potentials for nitrogen. Molecular Physics 1980, 41:1387-1399.
37. Myers A.L., Prausnitz J.M. Thermodynamics of mixed gas adsorption. AIChE Journal 1965, 11:121-127.
38. Nelson P.H., Auerbach S.M. Self-diffusion in single-file zeolite membranes is Fickian at long times. Journal of Chemical Physics 1999, 110:9235-9243.
39. Nelson P.H., Auerbach S.M. Self-diffusion in single-file zeolite membranes is Fickian at long times. Journal of Chemical Physics 1999, 110:9235-9243.
40. 2 capture. Applied Surface Science 2008, 254:7165-7172.
41. 2 capture by adsorption with nitrogen enriched carbons. Fuel 2007, 86:2204-2212.
42. Rappe A.K., Casewit C.J., Colwell K.S., Goddard Iii W.A., Skiff W.M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. Journal of the American Chemical Society 1992, 114:10024-10035.
43. Rizzo R.C., Jorgensen W.L. Opls all-atom model for amines: resolution of the amine hydration problem. Journal of the American Chemical Society 1999, 121:4827-4836.
44. 2 adsorption. Angewandte Chemie International Edition 2008, 47:8487-8491.
45. 2 in the highly flexible metal-organic framework MIL-53(Cr) - Salles - 2009 - Angewandte Chemie - Wiley Online Library. Angewandte Chemie 2009, 121:8485-8489.
46. 2-induced degradation of amine-containing adsorbents: reaction products and pathways. Journal of the American Chemical Society 2012, 134:13834-13842.
47. Sholl D.S. Predicting Single-Component Permeance through Macroscopic Zeolite Membranes from Atomistic Simulations - Industrial & Engineering Chemistry Research (ACS Publications). Industrial & Engineering Chemistry Research 2000, 39:3737-3746.
48. Sholl D.S., Fichthorn K.A. Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AlPO-5. Journal of Chemical Physics 1997, 107:4384-4389.
49. Snurr R.Q., Bell A.T., Theodorou D.N. Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions. Journal of Physical Chemistry 1993, 97:13742-13752.
50. Subagyono D.J.N., Liang Z., Knowles G.P., Chaffee A.L. Amine modified mesocellular siliceous foam (MCF) as a sorbent for CO. Chemical Engineering Research and Design 2011, 89:1647-1657.
51. Weisz P.B. Zeolites-new horizons in catalysis. Chemtech 1973, 3:498-505.
52. Wood D.L., Nassau K. Infrared spectra of foreign molecules in beryl. Journal of Chemical Physics 1967, 47:2220-2228.
53. Yang R.T. Gas Separation by Adsorption Processes 1997, World Scientific Pub Co Inc, Boston.
54. Yazaydin A.O.A., Snurr R.Q.R., Park T.H.T., Koh K.K., Liu J.J., Levan M.D.M., Benin A.I.A., Jakubczak P.P., Lanuza M.M., Galloway D.B.D., Low J.J.J., Willis R.R.R. Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach. Journal of the American Chemical Society 2009, 131:18198-18199.