Prediction of adsorption of small molecules in porous materials based on ab initio force field method

Science in China, Series B: Chemistry

Volumn 51, Issue 8, 2008, Pages 760-767

  Liu, Lianchi ^a   Fu, Jia ^a   Sun, Huai ^a  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

Ab initio force field; Adsorption; Grand Canonical ensemble Monte Carlo; Porous materials

Indexed keywords

ADSORPTION; AMMONIA; CHEMICAL ENGINEERING; ENGINEERING RESEARCH; GAS ADSORPTION; HYDROGEN; METALS; MOLECULES; NONMETALS; POROUS MATERIALS;

AB INITIO; ADSORPTION CURVES; BASIC AND APPLIED RESEARCH; COMPUTATIONAL PREDICTIONS; EXPERIMENTAL DATA; FIRST PRINCIPLES; FORCE FIELD (FF); FORCE FIELD METHODS; GRAND CANONICAL ENSEMBLE (GCE); MATERIAL SCIENCES; METAL ORGANIC (MO); MONTE CARLO (MC); SMALL MOLECULES; ZSM-5 ZEOLITES;

FORECASTING;

EID: 47749132942     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11426-008-0079-3     Document Type: Article

References (22)

1. Veneto P B. Organic catalysis over zeolites: A perspective on reaction paths within micropores. Micro Mater, 1994, 2: 297-411
2. Corma A. Inorganic solid acids and their use in acid-catalyzed hydrocarbon reactions. Chem Rev, 1995, 95: 559-614
3. Davis M E. Zeolite-based catalysts for chemicals synthesis. Micro Meso Mater, 1998, 21: 173-182
4. Rowsell J L C, Millward A R, Park K S, Yaghi O M. Hydrogen sorption in functionalized metal-organic frameworks. J Am Chem Soc, 2004, 126: 5666-5667
5. Sagara T, Klassen J, Ganz E. Computational study of hydrogen binding by metal-organic framework-5. J Chem Phys, 2004, 121: 12543-12547
6. Skoulidas A I, Sholl D S. Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations. J Phys Chem B, 2005, 109: 15760-15768
7. Amirjalayer S, Tafipolsky M, Schmid R. Ab initio parametrized MM3 force field for the metal-organic framework MOF-5. Ang Chem, 2007, 46: 463-466
8. 2, and H2O in zeolite 4A. J Phys Chem B, 2004, 108: 20155-20159
9. Nicholas J B, Hopfinger A J, Throuw F R, Iton L E. Molecular modeling of zeolite structure. 2. Structure and dynamics of silica sodalite and silicate force field. J Am Chem Soc, 1991, 113: 4792-4800
10. 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. J Am Chem Soc, 1992, 114: 10024-10035
11. Darkrim F, Levesque D. Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes. J Chem Phys, 1998, 109: 4981-4984
12. Frisch M J, Trucks G W, Schlegel H B. Gaussian 03, Revision B.03. Pittsburgh PA: Gaussian Inc., 2003
13. Ahlrichs R, Bar M, Haser M, Horn H, Kolmel C. Program Turbomole. Turbomole is commercially available from molecular simulations Inc. Chem Phys Lett, 1989, 162, 165
14. Martin M G, Siepmann J I. Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes. J Phys Chem B, 1999, 103: 4508-4517
15. Kassab E, Fouquet J, Allarena M, Evleth E M. Ab Initio study of proton-transfer surfaces in zeolite models. J Phys Chem, 1993, 97: 9034-9039
16. Brändle M, Sauer J. Acidity differences between inorganic solids induced by their framework structure. A combined quantum mechanics/molecular mechanics ab initio study on zeolites. J Am Chem Soc, 1998, 120: 1556-1570
17. Kaido S, Peeter B. Hybrid quantum chemical and density functional theory (ONIOM) study of the acid sites in zeolite ZSM-5. J Phys Chem B, 2004, 108: 9893-9899
18. Dondur V, Rakic V. Comparative study of the active sites in zeolites by different probe molecules. J Serb Chem Soc, 2005, 70(3): 457-474
19. Rosi N L, Eckert J, Eddaoudi M, Vodak D T, Kim J, O'Keeffe M, Yaghi O M. Hydrogen storage in microporous metal-organic frameworks. Science, 2003, 300: 1127-1129
20. n. Science, 1999, 283: 1148-1150
21. Panella B, Hirscher M, Putter H, Muller U. Hydrogen adsorption in metal-organic frameworks: Cu-MOFs and Zn-MOFs compared. Adv Funct Mater, 2006, 16: 520
22. Zhou W, Wu H, Michael R. Hartman T Y. Hydrogen and methane adsorption in metal-organic frameworks: A high-pressure volumetric study. J Phys Chem C, 2007, 111: 16131-16137