New Monte Carlo simulation of adsorption of gases on surfaces and in pores: A concept of multibins

Journal of Physical Chemistry B

Volumn 115, Issue 35, 2011, Pages 10509-10517

  Fan, Chunyan ^a   Do, D D ^a   Nicholson, D ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BINS; COMPUTER SIMULATION;

ADSORPTION SYSTEM; CANONICAL ENSEMBLE; CANONICAL MONTE CARLO; GRAND CANONICAL ENSEMBLE; GRAND CANONICAL MONTE CARLO; MAXIMUM DISPLACEMENT; MONTE CARLO SCHEMES; MONTE CARLO SIMULATION; NON-UNIFORM DISTRIBUTION; PARTICLE EXCHANGE; SIMULATION BOXES;

MONTE CARLO METHODS;

EID: 80052328094     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp205497s     Document Type: Article

References (24)

1. Vishnyakov, A.; Neimark, A. V. Studies of liquid-vapor equilibria, criticality, and spinodal transitions in nanopores by the gauge cell Monte Carlo simulation method J. Phys. Chem. B 2001, 105 (29) 7009-7020 (Pubitemid 35338994)
2. Gubbins, K. E. Molecular adsorption in micropores Chem. Eng. Prog. 1990, 86 (8) 42-44
3. Steele, W. Computer simulations of physical adsorption: a historical review Appl. Surf. Sci. 2002, 196 (1-4) 3-12 (Pubitemid 35039874)
4. Kowalczyk, P.; Holyst, R.; Tanaka, H.; Kaneko, K. Distribution of Carbon Nanotube Sizes from Adsorption Measurements and Computer Simulation J. Phys. Chem. B 2005, 109 (30) 14659-14666 (Pubitemid 41156842)
5. Kanda, H.; Miyahara, M. Sublimation phenomena of Lennard-Jones fluids in slit nanopores J. Chem. Phys. 2007, 126 (5) 054703/1-054703/4
6. Ohba, T.; Kanoh, H.; Kaneko, K. Cluster-growth-induced water adsorption in hydrophobic carbon nanopores J. Phys. Chem. B 2004, 108 (39) 14964-14969
7. Miyahara, M.; Kanda, H.; Yoshioka, T.; Okazaki, M. Modeling Capillary Condensation in Cylindrical Nanopores. A Molecular Dynamics Study Langmuir 2000, 16 (9) 4293-4299
8. Ohba, T.; Kaneko, K. Cluster-associated filling of water molecules in slit-shaped graphitic nanopores Mol. Phys. 2007, 105 (2-3) 139-145 (Pubitemid 46447508)
9. Ohba, T.; Kaneko, K. Surface oxygen-dependent water cluster growth in carbon nanospaces with GCMC simulation-aided in situ SAXS J. Phys. Chem. C 2007, 111 (17) 6207-6214 (Pubitemid 46787835)
10. Terzyk, A. P.; Furmaniak, S.; Harris, P. J. F.; Gauden, P. A.; Woch, J.; Kowalczyk, P.; Rychlicki, G. How realistic is the pore size distribution calculated from adsorption isotherms if activated carbon is composed of fullerene-like fragments? Phys. Chem. Chem. Phys. 2007, 9, 5919-5927
11. Ohkubo, T.; Miyawaki, J.; Kaneko, K.; Ryoo, R.; Seaton, N. A. Adsorption Properties of Templated Mesoporous Carbon (CMK-1) for Nitrogen and Supercritical MethaneExperiment and GCMC Simulation J. Phys. Chem. B 2002, 106 (25) 6523-6528 (Pubitemid 35281786)
12. Mountain, R. D.; Thirumalai, D. Quantitative measure of efficiency of Monte Carlo simulations Phys. A (Amsterdam, Neth.) 1994, 210 (3-4) 453-460
13. Frenkel, D.; Smit, B. Understanding Molecular Simulation: From Algorithms to Applications; San Diego: Academic Press, 1996; Vol. xviii, p 443.
14. Do, D. D.; Do, H. D.; Fan, C.; Nicholson, D. On the Existence of Negative Excess Isotherms for Argon Adsorption on Graphite Surfaces and in Graphitic Pores under Supercritical Conditions at Pressures up to 10,000 atm Langmuir 2010, 26 (7) 4796-4806
15. Do, D. D.; Do, H. D. Effects of potential models in the vapor-liquid equilibria and adsorption of simple gases on graphitized thermal carbon black Fluid Phase Equilib. 2005, 236 (1,2) 169-177 (Pubitemid 41328552)
16. Steele, W. A. The physical interaction of gases with crystalline solids: I. Gas-solid energies and properties of isolated adsorbed atoms Surf. Sci. 1973, 36 (1) 317-352
17. Steele, W. A. International Encyclopedia of Physical Chemistry and Chemical Physics, Topic 14: The Interaction of Gases with Solid Surfaces; Pergamon: Elmsford, NY, 1974; Vol. 3, 356 pp.
18. Johnson, J. K.; Zollweg, J. A.; Gubbins, K. E. The Lennard-Jones equation of state revisited Mol. Phys.: Int. J. Interface Chem. Phys. 1993, 78 (3) 591-618
19. Do, D. D.; Do, H. D.; Nicholson, D. Molecular Simulation of Excess Isotherm and Excess Enthalpy Change in Gas-Phase Adsorption J. Phys. Chem. B 2009, 113 (4) 1030-1040
20. Avgul, N. N.; Kiselev, A. V. Physical adsorption of gases and vapous on graphitized carbon blacks Chem. Phys. Carbon 1970, 6, 1-124
21. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P.; Mercalf, M. Numerical Recipes in Fortran 90. The Art of Parallel Scientific Computing, 2nd ed.; Numerical Recipes; Cambridge: Cambridge University Press, 1997; Vol. 2, 1486.
22. Millot, F. Adsorption of the first layer of argon on graphite J. Phys. Lett. 1979, 40 (1) 9-10
23. Nguyen, V. T.; Do, D. D.; Nicholson, D. On the heat of adsorption at layering transitions in adsorption of noble gases and nitrogen on graphite J. Phys. Chem. C 2010, 114 (50) 22171-22180
24. Nguyen, V. T.; Do, D. D.; Nicholson, D. Monte Carlo Simulation of the Gas-Phase Volumetric Adsorption System: Effects of Dosing Volume Size, Incremental Dosing Amount, Pore Shape and Size, and Temperature J. Phys. Chem. B 2011, 115 (24) 7862-7871