Monte Carlo investigations of the water adsorption behavior in MFI type zeolites for different Si/Al ratios with regard to heat storage applications

Adsorption

Volumn 11, Issue 1 SUPPL., 2005, Pages 361-366

  Henninger, Stefan K ^a   Schmidt, Ferdinand P ^a   Nunez, Tomas ^b   Henning, Hans Martin ^b  

^a UNIVERSITY OF FREIBURG   (Germany)

^b FRAUNHOFER INSTITUTE FOR SOLAR ENERGY SYSTEMS ISE   (Germany)

Author keywords

Asorption; MFI; Monte carlo simulation; Water

Indexed keywords

ADSORPTION ISOTHERMS; COMPUTER SIMULATION; HEAT STORAGE; MOLECULAR DYNAMICS; MONTE CARLO METHODS; WATER ANALYSIS; ZEOLITES;

HEAT TRANSFORMATIONS; MFI; MOLECULAR SIMULATIONS; WATER ADSORPTION;

ADSORPTION;

EID: 25144462716     PISSN: 09295607     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10450-005-5951-2     Document Type: Conference Paper

References (18)

1. Baerlocher, C., W. Meier, and D. Olson, Atlas of Zeolite Framework Types, 5 Edn., Elsevier, 2001. (The atlas is available on the internet at http://www.iza-structure.org/databases)
2. Berendsen, H.J.C., J.P.M. Postma, W.F. van Gunsteren, and J. Hermans, "Interaction Models for Water in Relation to Protein Hydration," in B. Pullmann (Ed.), Intermolecular Forces, pp. 331-342, Reidel, Dordrecht, 1981.
3. Bernal, J.D. and R.H. Fowler, "A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ion," J. Chem. Phys. 1, 515-548 (1933).
4. Breck, D.W., Zeolite Molecular Sieves. Structure, Chemistry, and Use, J. Wiley, New York, 1974.
5. Channon, Y.M., C.R.A. Catlow, A.M. Gorman, and R.A. Jackson, "Grand Canonical Monte Carlo Investigation, of Water Adsorption in Heulandite-Type Zeolites," J. Phys. Chem. B, 102(21), 4045-4048 (1988).
6. Flyvbjerg, H. and H.G. Petersen, "Error Estimates on Averages of Correlated Data," J. Chem. Phys., 91, 461-466 (1989).
7. Hensen, E.J.M., T.J. Tambach, and B. Smit, "Adsorption Isotherms of Water in Li-, Na- and K-Montmorillonite by Molecular Simulation," J. Chem. Phys., 115, 3322-3329 (2001).
8. Hill, J. and J. Sauer, "Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 1. Dense and Microporous Silica," J. Phys. Chem., (1994).
9. Hill, J. and J. Sauer, "Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab-initio Calculations. 2. Aluminosilicates," J. Phys. Chem. (1995).
10. Hill, J.R., C.M. Freeman, and L. Subramanian, "Use of Force Fields in Materials Modeling," Reviews in Computational Chemistry, K.B.Lipkowitz and D.B. Boyd (Eds.), Vol. 16, pp. 141-216, Wiley-VCH, New York, 2000a.
11. Hill, J.R., A.R. Minihan, E. Wimmer, and C.J. Adams, "Framework Dynamics Including Computer Simulations of the Water Adsorption Isotherm of Zeolite Na-Map," Physical Chemistry Chemical Physics, 2(18), 4255-4264 (2000).
12. Jorgensen, W.L., J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein, "Comparison of Simple Potential Functions for Simulating Liquid Water.," Journal of Chemical Physics, 79(2), 926-935 (1983).
13. Karasawa, N. and W.A. Goddard, "Acceleration of Convergence for Lattice Sums.," Journal of Physical Chemistry, 93, 7320-7327 (1989).
14. 2 OFF, Molecular Simulations Inc., San Diego, 1997a.
15. Molecular Simulations, Inc., MSI Forcefield Engines: CDiscover. CDiscover in Cerius2, Insight II, and standalone modes., Molecular Simulations Inc., San Diego, 1997b.
16. Molecular Simulations, Inc., Forcefield-Based Simulations., Molecular Simulations Inc., San Diego, 1998.
17. Müller, Erich A., Luis F. Rull, Lourdes F. Vega and Keith E. Gubbins, "Adsorption of Water on Activated Carbons: A Molecular Simulation Study," J. Phys. Chem., 100, 1189-1196 (1996).
18. Nachtigallova, D., P. Nachtigall, M. Sierka, and J. Sauer, "Coordination and Siting of cu+ Ions in zsm-5: A Combined Quantum Mechanics/Interatomic Potential Function Study," Journal of Physical Chemistry and Chemical Physics, 1, 2019-2026 (1999).