Monte Carlo simulation and experimental studies on the low temperature characterization of nitrogen adsorption on graphite

Carbon

Volumn 52, Issue , 2013, Pages 158-170

  Fan, Chunyan ^a   Do, D D ^a   Nicholson, D ^a   Jagiello, Jacek ^b   Kenvin, Jeffrey ^b   Puzan, Marissa ^b  

^a UNIVERSITY OF QUEENSLAND   (Australia)

^b Micromeritics Instrumental Ltd   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CANONICAL ENSEMBLE; EXPERIMENTAL STUDIES; GRAND CANONICAL MONTE CARLO SIMULATION; GRAPHITE SURFACES; LOW TEMPERATURES; MOLECULAR SHAPES; MOLECULAR SIMULATIONS; MONTE CARLO SIMULATION; NITROGEN ADSORPTION; PARTIAL CHARGES; POROUS CARBONS; QUADRUPOLES;

COMPUTER SIMULATION; GRAPHITE; MOLECULAR MODELING; MONTE CARLO METHODS; NITROGEN;

GAS ADSORPTION;

EID: 84869502578     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2012.09.017     Document Type: Article

References (56)

1. N.N. Avgul, and A.V. Kiselev Physical adsorption of gases and vapous on graphitized carbon blacks Chem Phys Carbon 6 1970 1 124
2. R.A. Beebe, and D.M. Young Heats of adsorption of argon on a series of carbon blacks graphitized at successively higher temperatures J Phys Chem 58 1 1954 93 96
3. D. Graham Geometric heterogeneity in the adsorption of nitrogen on graphitized carbon surfaces J Phys Chem 61 10 1957 1310 1313
4. W.A. Steele, and R. Karl Two-dimensional critical behavior of rare gases adsorbed on graphitized carbon black J Colloid Interface Sci 28 3-4 1968 397 402
5. A.V. Vernov, and W.A. Steele Computer simulation study of the multilayer adsorption of fluid nitrogen on graphite Langmuir 2 2 1986 219 227
6. M. Kruk, Z. Li, and M. Jaroniec Nitrogen adsorption study of surface properties of graphitized carbon blacks Langmuir 15 1999 1435 1441
7. L. Gardner, M. Kruk, and M. Jaroniec Reference data for argon adsorption on graphitized and nongraphitized carbon blacks J Phys Chem B 105 50 2001 12516 12523 (Pubitemid 35338303)
8. D.D. Do, and H.D. Do Effects of quadrupole moments of graphite surface on adsorption of simple gases on graphitized thermal carbon black Colloids Surf A 300 1-2 2007 50 59 (Pubitemid 46575202)
9. G.E. Norman Filinov. Investigation of phase transitions by a Monte Carlo method High Temp 7 1969 216 222
10. L.A. Rowley, D. Nicholson, and N.G. Parsonage Grand ensemble Monte Carlo studies of physical adsorption I Mol Phys 31 2 1976 365 387
11. W. Steele Computer simulations of the structural and thermodynamic properties of adsorbed phases Surfactant Sci Ser 78 1999 319 354
12. W. Steele Computer simulations of physical adsorption: a historical review Appl Surf Sci 196 1-4 2002 3 12 (Pubitemid 35039874)
13. J. Pikunic, C.M. Lastoskie, and K.E. Gubbins Molecular modeling of adsorption from the gas phase Handbook of porous solids 2002 Wiley-VCH Verlag GmbH p. 182-236
14. J. Puibasset, E. Kierlik, and G. Tarjus Influence of reservoir size on the adsorption path in an ideal pore J Chem Phys 131 2009 124123-1 124123-10
15. A.V. Neimark, and A. Vishnyakov Gauge cell method for simulation studies of phase transitions in confined systems Phys Rev E 62 4 2000 4611 4622
16. C. Fan, D.D. Do, and D. Nicholson New Monte Carlo simulation of adsorption of gases on surfaces and in pores: a concept of multibins J Phys Chem B 115 35 2011 10509 10517
17. D.D. Do, H.D. Do, and K. Kaneko Effect of surface-perturbed intermolecular interaction on adsorption of simple gases on a graphitized carbon surface Langmuir 20 18 2004 7623 7629
18. D.D. Do, and H.D. Do Adsorption of benzene on graphitized thermal carbon black: reduction of the quadrupole moment in the adsorbed phase Langmuir 22 3 2006 1121 1128 (Pubitemid 43282169)
19. D.D. Do, and H.D. Do Adsorption of carbon tetrachloride on graphitized thermal carbon black and in slit graphitic pores: five-site versus one-site potential models J Phys Chem B 110 19 2006 9520 9528 (Pubitemid 43952974)
20. A.J. Stone The theory of intermolecular forces 1997 Oxford University Press
21. D.D. Do, H.D. Do, and D. Nicholson Effects of surface structure and temperature on the surface mediation, layer concentration and molecular projection area: adsorption of argon and nitrogen onto graphitized thermal carbon black Adsorpt Sci Technol 25 6 2007 347 363 (Pubitemid 351753432)
22. Y. Grillet, F. Rouquerol, and J. Rouquerol Two-dimensional freezing of nitrogen or argon on differently graphitized carbons J Colloid Interface Sci 70 2 1979 239 244
23. C. Fan, M.A. Razak, D.D. Do, and D. Nicholson On the identification of the sharp spike in the heat curve for argon, nitrogen, and methane adsorption on graphite: reconciliation between computer simulation and experiments J Phys Chem C 116 1 2012 953 962
24. B. Coasne, A. Galarneau, F. Di Renzo, and R.J.M. Pellenq Molecular simulation of nitrogen adsorption in nanoporous silica Langmuir 26 13 2010 10872 10881
25. V.T. Nguyen, D.D. Do, D. Nicholson, and J. Jagiello Effects of temperature on adsorption of methanol on graphitized thermal carbon black: a computer simulation and experimental study J Phys Chem C 115 32 2011 16142 16149
26. V.T. Nguyen, D.D. Do, and D. Nicholson On the heat of adsorption at layering transitions in adsorption of noble gases and nitrogen on graphite J Phys Chem C 114 50 2010 22171 22180
27. A. Thomy, X. Duval, and J. Regnier Two-dimensional phase transitions as displayed by adsorption isotherms on graphite and other lamellar solids Surf Sci Rep 1 1 1981 1 38
28. J. Huot, and T.K. Bose Determination of the quardupole-moment of nitrogen from the dielectric 2nd virial-coefficient J Chem Phys 94 5 1991 3849 3854
29. C.S. Murthy, K. Singer, M.L. Klein, and I.R. McDonald Pairwise additive effective potentials for nitrogen Mol Phys 41 6 1980 1387 1399
30. J.J. Potoff, and J.I. Siepmann Vapor - liquid equilibria of mixtures containing alkanes, carbon dioxide and nitrogen AIChE 47 7 2001 1676 1683
31. J. Vrabec, J. Stoll, and H. Hasse A set of molecular models for symmetric quadrupolar fluids J Phys Chem B 105 48 2001 12126 12133 (Pubitemid 35338370)
32. M.W. Maddox, J.P. Olivier, and K.E. Gubbins Characterization of MCM-41 using molecular simulation: heterogeneity effects Langmuir 13 6 1997 1737 1745 (Pubitemid 127557877)
33. W.A. Steele The physical interaction of gases with crystalline solids: I. Gas-solid energies and properties of isolated adsorbed atoms Surf Sci 36 1 1973 317 352
34. W.A. Steele International encyclopedia of physical chemistry and chemical physics, topic 14 The interaction of gases with solid surfaces vol. 3 1974 Pergamon Press Oxford
35. A. Thomy, and X. Duval Adsorption of simple molecules on graphite.1. Homogeneity of stripped graphite surface. Origin and complexity of adsorption isotherms J Chim Phys-Chim Biol 66 11-1 1970 1966 1973
36. J.H. De Boer The dynamical character of adsorption 1968 Clarendon Press Oxford
37. S. Ross, and J.P. Olivier On physical adsorption 1964 Interscience Publishers, Inc. New York
38. O. Sinanoglu, and K.S. Pitzer Interactions between molecules adsorbed on a surface J Chem Phys 32 5 1960 1279 1288
39. D.H. Everett Interactions between adsorbed molecules Discuss Faraday Soc 40 1965 177 187
40. R. Wolfe, and J.R. Sams Three-body effects in physical adsorption J Chem Phys 44 5 1966 2181 2189
41. S. Rauber, J.R. Klein, M.W. Cole, and L.W. Bruch Substrate-mediated dispersion interaction between adsorbed atoms and molecules Surf Sci 123 2-3 1982 173 178
42. 4 on graphite Phys Rev B 27 2 1983 1314 1320
43. 4 monolayer on graphite: corrugation effects Phys Rev B 45 11 1992 6226 6233
44. J.H. De Boer, and S. Kruyer The two-dimensional Van Der Waals Constants of molecules adsorbed on charcoal and graphite Trans Faraday Soc 54 1958 540 547
45. J.A. Barker, and D.H. Everett High temperature adsorption and the determination of the surface area of solids Trans Faraday Soc 58 476 1962 1608 1623
46. A.D. McLachlan Van der Waals forces between an atom and a surface Mol Phys 7 4 1964 381 388
47. E.A. Ustinov, and D.D. Do Application of density functional theory to analysis of energetic heterogeneity and pore size distribution of activated carbons Langmuir 20 2004 3791 3797
48. C. Fan, G. Birkett, and D.D. Do Effects of surface mediation on the adsorption isotherm and heat of adsorption of argon on graphitized thermal carbon black J Colloid Interface Sci 342 2 2010 485 492
49. X. Zhao, and J.K. Johnson An effective potential for adsorption of polar molecules on graphite Mol Simul 31 1 2005 1 10 (Pubitemid 40086809)
50. D. Frenkel, and B. Smit Understanding molecular simulation: from algorithms to applications 1996 Academic Press San Diego
51. D. Nicholson, and G. Parsonage Computer simulation and the statistical mechanics of adsorption 1982 Academic Press London
52. E.A. Müller Staggered alignment of quadrupolar molecules inside carbon nanotubes J Phys Chem B 112 30 2008 8999 9005
53. M. Golebiowska, L. Firlej, B. Kuchta, and R. Fabianski Structural transformations of nitrogen adsorbed on graphite. Monte Carlo studies of spatial heterogeneity in multilayer system J Chem Phys 130 20 2009 204703/1 204703/7
54. R. Wang, S.K. Wang, H. Taub, J.C. Newton, and H. Shechter Orientational order in nitrogen monolayers adsorbed on graphite at low temperature Phys Rev B 35 11 1987 5841 5848
55. S.K. Wang, J.C. Newton, R. Wang, H. Taub, J.R. Dennison, and H. Shechter Multilayer structure of nitrogen adsorbed on graphite Phys Rev B 39 14 1989 10331 10341
56. R.D. Diehl, and S.C. Fain Jr Structure and orientational ordering of nitrogen molecules physisorbed on graphite Surf Sci 125 1 1983 116 152