Evaluation of the interaction potentials for methane adsorption on graphite and in graphitic slit pores

Adsorption

Volumn 17, Issue 2, 2011, Pages 385-394

  Razak, Mus'ab Abdul ^a   Do, D D ^a   Birkett, G R ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

Buckingham Exp 6; Gas phase adsorption; Graphite; Lennard Jones; Methane

Indexed keywords

ADSORPTION DATA; ADSORPTION PROPERTIES; BUCKINGHAM EXP-6; BULK PHASE; FLUID BEHAVIOR; GAS PHASE ADSORPTION; GRAND CANONICAL MONTE CARLO SIMULATION; GRAPHITIC SLIT PORES; HENRY CONSTANTS; HENRY LAW; HIGH DENSITY; HIGH PRESSURE; INTERACTION POTENTIALS; LENNARD JONES; LENNARD-JONES POTENTIAL; LOW PRESSURES; METHANE ADSORPTION; POTENTIAL MODEL; SLIT PORES; SUPERCRITICAL CONDITION;

COMPUTER SIMULATION; GRAPHITE; METHANE; MONTE CARLO METHODS; ORGANIC POLYMERS; PORE SIZE;

ADSORPTION;

EID: 79956149171     PISSN: 09295607     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10450-011-9335-5     Document Type: Article

References (26)

1. Allen, M.P., Tildesley, D.J.: Computer Simulation of Liquids. Oxford University Press, Oxford (1989), pp. xiii, 385
2. Avgul, N.N., Kiselev, A.V.: Physical adsorption of gases and vapous on graphitized carbon blacks. Chem. Phys. Carbon 6, 1-124 (1970)
3. Bezus, A.G., Dreving, V.P., Kiselev, A.V.: Variation with pressure and temperature of adsorption of methane ethane and ethylene on graphitised carbon black. Russ. J. Phys. Chem. 41(11), 1568-1572 (1967)
4. Birkett, G., Do, D.D.: New method to determine PSD using supercritical adsorption: applied to methane adsorption in activated carbon. Langmuir 22, 7622-7630 (2006) (Pubitemid 44373435)
5. Buckingham, R.A.: The classical equation of state of gaseous helium, neon and argon. Proc. R. Soc. Lond. Ser. A, Math. Phys. Sci. 168(933), 264-283 (1938)
6. Crowell, A.D., Chang, C.O.: Constants for a (Exp-6) potential between simple molecules and graphite. J. Chem. Phys. 38(10), 2584-2586 (1963)
7. 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. 236(1,2), 169-177 (2005) (Pubitemid 41328552)
8. 2-CH4-N2 up to 2000 K and 100 kbar from a corresponding states/one fluid equation of state. Geochim. Cosmochim. Acta 64(6), 1069-1075 (2000) (Pubitemid 30236462)
9. Errington, J.R., Panagiotopoulos, A.: Phase equilibria of the modified Buckingham Exponential-6 potential from Hamiltonian scaling grand canonical Monte Carlo. J. Chem. Phys. 109(3), 1093-1100 (1998) (Pubitemid 128678519)
10. Frenkel, D., Smit, B.: Understanding Molecular Simulation: From Algorithms to Applications. Academic Press, San Diego (1996), pp. xviii, 443
11. Galliero, G., Boned, C.: Molecular dynamics study of the repulsive form influence of the interaction potential on structural, thermodynamic, interfacial, and transport properties. J. Chem. Phys. 129(7), 074506-9 (2008)
12. Kaplan, I.G., Piela, L.: Intermolecular interactions: physical picture, computational methods and model potentials. Phys. Today 60(7), 64 (2007)
13. Kowalczyk, P., et al.: Grand canonical Monte Carlo simulation study of methane adsorption at an open graphite surface and in slitlike carbon pores at 273 K. Langmuir 21(12), 5639-5646 (2005) (Pubitemid 40850655)
14. Linstrom, P.J., Mallard, W.G.: NIST Chemistry WebBook (2001). Available from: http://webbook.nist.gov
15. Martin, M.G., Siepmann, J.I.: Transferable potentials for phase equilibria. 1. united-atom description of n-alkanes. J. Phys. Chem. B 102(14), 2569-2577 (1998) (Pubitemid 128576584)
16. Nicholson, D., Parsonage, G.: Computer Simulation and the Statistical Mechanics of Adsorption. Academic Press, London (1982)
17. Paricaud, P., et al.: From dimer to condensed phases at extreme conditions: accurate predictions of the properties of water by a Gaussian charge polarizable model. J. Chem. Phys. 122(24), 244511-244514 (2005)
18. Ree, F.H.: Simple mixing rule for mixtures with Rxp-6 interactions. J. Chem. Phys. 78(1), 409-415 (1983)
19. Ross, M., Ree, F.H.: Repulsive forces of simple molecules and mixtures at high density and temperature. J. Chem. Phys. 73(12), 6146-6152 (1980)
20. Setzmann, U., Wagner, W.: A new equation of state and tables of thermodynamic properties for methane covering the range from the melting line to 625 K at pressure up to 1000 MPa. J. Phys. Chem. 20(6), 1061-1155 (1991)
21. Sherwood, A.E., Prausnitz, J.M.: Intermolecular potential functions and the second and third virial coefficients. J. Chem. Phys. 41(2), 429-437 (1964)
22. Steele, W.A.: The physical interaction of gases with crystalline solids. I. Gas-solid energies and properties of isolated adsorbed atoms. Surf. Sci. 36(1), 317-352 (1973)
23. Tavares, F.W., Sandler, S.I.: Vapour-liquid equilibria of exponential-six fluids. Mol. Phys. 87(6), 1471-1476 (1996) (Pubitemid 126467126)
24. Vortler, H.L., Nezbeda, I., Lisal, M.: The Exp-6 potential fluid at very high pressures: computer simulations and theory. Mol. Phys. 92(5), 813-824 (1997) (Pubitemid 127477485)
25. Wu, G.-W., Sadus, R.J.: Molecular simulation of the high-pressure phase equilibria of binary atomic fluid mixtures using the Exponential-6 intermolecular potential. Fluid Phase Equilib. 170(2), 269-284 (2000) (Pubitemid 32472205)
26. Zarragoicoechea, G.J., Scalise, O.H.: On the gas-gas equilibria of second kind of nonpolar fluid binary mixtures from a hard-sphere Exp-6 molecular model. J. Chem. Phys. 107(11), 4358-4363 (1997) (Pubitemid 127611589)