Kinetic mobility and connectivity in nanopore networks

AIChE Journal

Volumn 58, Issue 2, 2012, Pages 364-376

  Wang, Fu Yang ^a   Zhu, Zhong Hua ^a   Massarotto, Paul ^a   Rudolph, Victor ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

Adsorption gas; Coal; Diffusion (micropores); Molecular simulation; Percolation; Porous media

Indexed keywords

ADSORPTION AFFINITY; CARBON NANOPORES; DIFFUSION RATE; DIFFUSIVITIES; DIRECTIONAL FORCES; EXPERIMENTAL OBSERVATION; FAST ESTIMATION; FUNDAMENTAL PRINCIPLES; GRAND CANONICAL MONTE CARLO; METHANE MOLECULES; MOLECULAR DIAMETER; MOLECULAR DYNAMIC SIMULATIONS; MOLECULAR SIMULATIONS; ORDERS OF MAGNITUDE; PERCOLATION ANALYSIS; PERCOLATION THRESHOLDS; PORE GEOMETRY; PORE NETWORKS; QUANTITATIVE MEASURES; SHORTEST PATH; SIMPLIFIED MODELS; TRANSPORT COEFFICIENT; TRANSPORT MECHANISM; TRANSPORT PHENOMENA;

ADSORPTION; COAL; COMPUTER SIMULATION; DIFFUSION; EXCITONS; METHANE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NANOPORES; PERCOLATION (SOLID STATE); POROUS MATERIALS; SOLVENTS;

CARBON DIOXIDE;

EID: 84862928573     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.12587     Document Type: Article

References (38)

1. Cui XJ, Bustin RM, Dipple G. Selective transport of CO2, CH4 and N2 in coals: insights from modelling of experimental gas adsorption data. Fuel. 2004; 83: 293-303.
2. Shi JQ, Durucan S. A bidisperse pore diffusion model for methane displacement desorption in coal by CO2 injection. Fuel. 2003; 82: 1219-1229.
3. Wei XR, Wang GX, Massarotto P, Rudolph V. Numerical simulation of multi-component gas diffusion and flow in coals for CO2 enhanced coal-bed methane recovery. Chem Eng Sci. 2007; 62: 4193-4203.
4. Wang FY, Zhu ZH, Massarotto P, Rudolph V. A simplified dynamic model for accelerated methane residual recovery from deep coals. Chem Eng Sci. 2007; 62: 3268-3275.
5. Wang FY, Zhu ZH, Massarotto P, Rudolph V. Mass transfer in coal seams for CO2 sequestration. AIChE J. 2007; 53: 1028-1049.
6. Bhatia SK, Nicholson D. Hydrodynamic origin of diffusion in nanopores. Phys Rev Lett. 2003; 90: 016105-1-016105-4.
7. Bhatia SK, Nicholson D. Molecule transport in nanopores. J Chem Phys. 2003; 119: 1719-1730.
8. Potoff J, Siepmann J. Vapor-liquid equilibra of mixtures containing alkanes, carbon dioxide and nitrogen. AIChE J. 2001; 47: 1676-1682.
9. Do DD, Do HD. Adsorption of carbon tetrachloride on graphitized carbon black and in slit graphitic pores: Five-site versus one-site potential models. J Phys Chem B. 2006; 110: 9520-9528.
10. Do DD, Do HD. Adsorption of benzene on graphitized carbon black: Reduction of the quadrupole moment in the adsorbed phase. Langmuir. 2006; 22: 1121-1128.
11. Steele WA. The Interaction of Gases with Solid Surface. Oxford: Pergamon, 1974.
12. Reid RC, Prausnits JM, Poling BE. Properties of Gases and Liquids, 4th ed. New York: GcGraw-Hill, 1987.
13. Wang FY, Zhu ZH, Rudolph V. Diffusion through ordered force field in nanopores represented by Smoluchowski equation. AIChE J. 2009; 55: 1325-1337.
14. Sahimi M. Application of percolation Theory. London: Taylor & Francis, 1994.
15. Hunt AG. Percolation Theory for Flow in Porous Media. Berlin: Springer, 2005.
16. Dullien FAL. Porous Media: Fluid Transport and Pore Structure, 2nd ed. San Diego: Academic Press, 1992.
17. Sahimi M. Flow and transport in porous media and fractured rock: From classical methods to modern approaches. Weinheim: VCH, 1995.
18. Seaton NA. Determination of the connectivity of porous solids from nitrogen sorption measurements. Chem Eng Sci. 1991; 46: 1895-1909.
19. Murray KL, Seaton NA, Day MA. Use of mercury intrusion data, combined with nitrogen adsorption measurements, as a probe of pore network connectivity. Langmuir. 1999; 15: 8155-8160.
20. Chen F, Mourhatch R, Tsotsis T, Sahimi M. Pore network model of transport and separation of binary mixtures in nanoporous membranes. J Membr Sci. 2008; 315: 48-57.
21. Hunt AG. Percolation theory and the future of hydrogeology. Hydrogeology J. 2005; 13: 202-205.
22. Hunt AG. Scale-dependent hydraulic conductivity in anisotropic media from dimensional cross-over. Hydrogeology J. 2005; 14: 499-507.
23. Kieling K, Rudolph T, Eisert J. Percolation, renormalization, and quantum computing with nondeterministic gates. Phys Rev Lett. 2007; 99: 130501(1-4).
24. Wang FY, Zhu ZH, Rudolph V. Molecular transport in nano-pores with broad size distribution. AIChE J. 2008; 54: 2009-2023.
25. Sun Y, Spellmeyer D, Pearlman DA, Kollman P. Simulation of the salvation free energies for methane, ethane and propane and corresponding amino acid dipeptides: A critical test of the "Bond-PNF" correction, a new set of hydrocarbon parameters and the gas phase-water hydrophobicity scale. J Am Chem Soc. 1992; 114: 6798-6801.
26. Do DD, Jumpirom D, Nicholson D, Do HD. Importance of molecular shape in the adsorption of nitrogen, carbon dioxide and methane on surfaces and in confined spaces. Colloids Surf A. 2010; 353: 10-29.
27. Ravikovitch PI, Vishnyakov A, Russo R, Neimark AV. Unified approach to pore size characterization of microporous carbonaceous materials from N2, Ar and CO2 adsorption isotherms. Langmuir. 2000; 16: 2311-2320.
28. Bird RB, Stewart WE, Lightfoot EN. Transport phenomena, 2nd ed. New York: John Wiley, 2002.
29. Jepps OG, Bhatia SK. Modeling molecule transport in slit pores. J Chem Phys. 2004; 120: 5396-5406.
30. Bae J-S, Do D.D. Permeability of subcritical hydrocarbons in activated carbon. AIChE J. 2005; 51: 487-501.
31. Leutenegger M. Error function of complex numbers. Available at: Updated January 14, 2008.
32. Nguyen TX, Bhatia SK. Kinetic restriction of simple gases in porous carbon: Transition-state theory study. Langmuir. 2008; 24: 146-154.
33. Marshall CW. Applied graph theory. New York: Wiley-Interscience, 1971.
34. Trudeau RJ. Dots and Lines. Kent: The Kent State University Press, 1976.
35. Knackstedt MA, Sahimi M, Sheppard AP. Invation percolation with long range correlation: First-order phase transition and nonuniversal properties. Phys Rev E. 2000; 61: 4920-4934.
36. Epstein N. On tortuosity and the tortuosity factor in flow and diffusion through porous media. Chem Eng Sci. 1989; 44: 777-779.
37. MATLAB 7.7. The Math Works, 2008.
38. Gleich D. MatlabBGL 4.0, A Matlab Graph Library. Available at: Updated 22 October 2008.