Diffusivity of CH4 in model silica nanopores: Molecular dynamics and quasichemical mean field theory

Molecular Simulation

Volumn 31, Issue 1, 2005, Pages 57-66

  Papadopoulos, George K ^a  

^a NATIONAL TECHNICAL UNIVERSITY OF ATHENS   (Greece)

Author keywords

Corrected diffusivity; Dual control volume grand canonical molecular dynamics; Molecular dynamics; Nanopores; Quasichemical mean field approximation; Transport diffusivity

Indexed keywords

ADSORPTION; AMORPHOUS SILICON; COMPUTER SIMULATION; MOLECULAR DYNAMICS; NANOSTRUCTURED MATERIALS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; SILICA;

CORRECTED DIFFUSIVITY; DUAL CONTROL VOLUME GRAND CANONICAL MOLECULAR DYNAMICS; NANOPORES; QUASICHEMICAL MEAN FIELD APPROXIMATION; TRANSPORT DIFFUSIVITY;

METHANE;

EID: 11844277643     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020512331325783     Document Type: Article

References (42)

1. Magda, J.J., Tirrell, M. and Davis, H.T. (1985) "Molecular dynamics of narrow, liquid-filled pores", J. Chem. Phys. 83, 1888.
2. MacElroy, J.M.D. and Suh, S.-H. (1987) "Computer simulation of moderately dense hard sphere fluids and mixtures in microcapillaries", Mol. Phys. 60, 475.
3. Cracnell, R.F. and Gubbins, K.E. (1993) "Molecular simulation of adsorption and diffusion in VPI 5 and other aluminophosphates", Langmuir 9, 824.
4. Maginn, E.J., Bell, A.T. and Theodorou, D.N. (1993) "Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations", J. Phys. Chem. 97, 4173.
5. Theodorou, D.N., Snurr, R.Q. and Bell, A.T. (1999) "Comprehensive supramolecular chemistry", In: Alberti, G. and Bein, T., eds, Molecular Dynamics ana Diffusion in Microporous Materials (Pergamon), Vol. 7.
6. 2 through silicalite via molecular simulations", J. Phys. Chem. B 105, 777, and references therein.
7. Pellenq, R.J-M. and Nicholson, D. (1994) "Intermolecular potential function for the physical adsorption of rare gases in silicalite", J. Phys. Chem. 98, 13339.
8. Steele, W.A. (1973) "Physical interaction of gases with crystalline solids.1. Gas-solid energies and properties of isolated adsorbed atoms", Surface Sci. 36, 317.
9. Steele, W.A. (1974) The Interaction of Gases with Solid Surfaces (Pergamon Press, Oxford).
10. Nicholson, D. and Gubbins, K.E. (1995) "Separation of carbon dioxide-methane mixtures by adsorption: effects of geometry and energetics on selectivity", J. Chem. Phys. 104, 8126.
11. Cracknell, R.F., Nicholson, D. and Quirke, N. (1995) "Direct molecular dynamics simulation of flow down a chemical potential gradient in a slit shaped micropore", Phys. Rev. Lett. 74, 2463.
12. Nicholson, D. (1998) "Simulation studies of methane transport in model graphite micropores", Carbon 36, 1511.
13. 2 in silicalite: coherent quasielastic neutron scattering measurements and molecular dynamics simulations", J. Phys. Chem. B 108, 12748.
14. Evans, D.J. and Morris, G.P. (1990) Statistical Mechanics of Non-equilibrium Liquids (Academic Press, San Diego).
15. Papadopoulou, A., Becker, E.D., Lupkowski, M. and Van Swol, F. (1993) "Molecular dynamics and Monte Carlo simulations in the grand canonical ensemble: local versus global control", J. Chem. Phys. 98, 4897.
16. Heffelfinger, G.S. and van Swol, F. (1994) "Diffusion in Lennard-Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV-GCMD)", J. Chem. Phys. 100, 7548.
17. MacElroy, J.M.D. (1994) "Nonequilibrium molecular dynamics simulation of diffusion and flow in thin microporous membranes", J. Chem. Phys. 101, 5274.
18. Pohl, P.I., Heffelfinger, G.S. and Smith, D.M. (1996) "Molecular dynamics computer simulation of gas permeation in thin silicalite membranes", Mol. Phys. 89, 1725.
19. MacElroy, J.M.D. and Boyle, M.J. (1999) "Nonequilibrium molecular dynamics simulation of a model carbon membrane separation of CH4/H-2 mixtures", Chem. Eng. J. 74, 85.
20. Travis, K.P. and Gubbins, K.E. (1999) "Transport diffusion of oxygen-nitrogen mixtures in graphite pores: a nonequilibrium molecular dynamics (NEMD) study", Langmuir 15, 6050.
21. Papadopoulos, G.K., Suh, S.-H. and Nicholson, D. (1999) "Molecular dynamics studies of diffusion in model cylindrical pores at very low densities", Mol. Simul. 22, 237.
22. Hathaway, P.E. and Davis, M.E. (1990) "High resolution quasi-equilibrium sorption studies of molecular sieves", Catal. Lett. 5, 1333.
23. Suh, S.-H. and Nicholson, D. (2001) "A simulation study of the effects of adsorbent energy on the diffusion of molecules in slit pores: 1 commensurate slit widths", Mol. Phys. 99, 383.
24. Nicholson, D. (1997) "The transport of adsorbate mixtures in porous materials: basic equations for pores with simple geometry", J. Mem. Sci. 129, 209.
25. Cracknell, R.F., Nicholson, D. and Gubbins, K.E. (1995) "Molecular dynamics study of the self-diffusion of super-critical methane in slit shaped graphitic micropores", J. Chem. Soc. Faraday Trans. 91, 1377.
26. Davis, M.E. (1989) "Physicochemical properties of VPI 5", J. Am. Chem. Soc. 111, 3919.
27. Kiselev, A.V., Lopatcin, A.A. and Shulga, A.A. (1985) "Molecular statistical calculation of gas adsorption by silicalite", Zeolites 5, 261.
28. Nicholson, D. and Parsonage, N.G. (1982) Computer Simulation and the Statistical Mechanics of Adsorption (Academic Press, London).
29. Allen, M.P. and Tildesley, D.J. (1987) Computer Simulation of Liquids (Clarendon Press, Oxford).
30. Nicholson, D., Cracnell, R.F. and Quirke, N. (1996) "A transition in the diffusivity of adsorbed fluids through micropores", Langmuir 12, 4050.
31. Nicholson, D. and Travis, K. (2000) In: Kanellopoulos, N.K., eds, Recent Advances in Gas Separation by Microporous Ceramic Membranes, Membrane Science and Technology Series (Elsevier, Amsterdam) 6, p 257.
32. Arya, G., Maginn, E.J. and Chang, H.-C. (2001) "A critical comparison of equilibrium, non-equilibrium and boundary-driven molecular dynamics techniques for studying transport in microporous materials", J. Chem. Phys. 115, 8112.
33. Bhatia, S.K. and Nicholson, D. (2003) "Molecular transport in nanopores", J. Chem. Phys. 119, 1719.
34. Fowler, R. and Guggenheim, E.A. (1949) Statistical Thermodynamics (University Press, Cambridge).
35. Bethe, A. (1935), Proc. Roy. Soc. A 150, 552.
36. Reed, D.A. and Ehrlich, G. (1981) "Surface diffusion, atomic jump rates and thermodynamics", Surf. Sci. 102, 588.
37. Bhatia, S.K. and Nicholson, D. (2003) "Hydrodynamic origin of diffusion in nanopores", Phys. Rev. Lett. 90, 016105.
38. Sokhan, V.P., Nicholson, D. and Quirke, N. (2002) "Fluid flow in nanopores: accurate boundary conditions for carbon nanotubes", J. Chem. Phys. 117, 8531.
39. Sokhan, V.P., Nicholson, D. and Quirke, N. (2001) "Fluid flow in nanopores: an examination of hydrodynamic boundary conditions", J. Chem. Phys. 115, 3878.
40. Arya, G., Chang, H.-C. and Maginn, E.J. (2003) "Molecular simulations of Knudsen wall-slip: effect of wall morphology", Mol. Simul. 29, 697.
41. Skoulidas, A.I., Sholl, D.S. and Krishna, R. (2003) "Correlation effects in diffusion of CH4/CF4 mixtures in MFI zeolite. A study linking MD simulations with the Maxwell-Stefan formulation", Langmuir 19, 7977.
42. 4 in silicalite by neutron scattering experiments and molecular dynamics", J. Phys. Chem. B 108, 10613.