On the hysteresis and equilibrium phase transition of argon and benzene adsorption in finite slit pores: Monte Carlo vs. Bin-Monte Carlo

Chemical Engineering Science

Volumn 87, Issue , 2013, Pages 327-337

  Klomkliang, Nikom ^a,b   Do, D D ^a   Nicholson, D ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

^b SURANAREE UNIVERSITY OF TECHNOLOGY   (Thailand)

Author keywords

Adsorption; Equilibrium transition; Graphite surface; Mid Density scheme; Monte Carlo simulation; Slit pores

Indexed keywords

BENZENE; BINS; DESORPTION; HYSTERESIS; HYSTERESIS LOOPS; MONTE CARLO METHODS;

EQUILIBRIUM TRANSITIONS; GRAPHITE SURFACES; MID-DENSITY SCHEME; MONTE CARLO SIMULATION; SLIT PORES;

ADSORPTION;

EID: 84870294492     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2012.11.003     Document Type: Article

References (39)

1. Avgul N.N., Kiselev A.V. Physical adsorption of gases and vapor on graphitized carbon blacks. Chem. Phys. Carbon 1970, 6:1-124.
2. Bojan M.J., Steele W.A. Computer simulation of physisorption on a heterogeneous surface. Surf. Sci. 1988, 199(3):L395-L402.
3. Bojan M.J., Steele W.A. Computer-simulation of physisorbed Kr on a heterogeneous surface. Langmuir 1989, 5(3):625-633.
4. Bojan M.J., Steele W.A. Computer-simulation of physical adsorption on stepped surfaces. Langmuir 1993, 9(10):2569-2575.
5. 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.
6. Do D.D., Herrera L.F., Do H.D. A new method to determine pore size and its volume distribution of porous solids having known atomistic configuration. J. Colloid Interface Sci. 2008, 328(1):110-119.
7. Fan C.Y., Do D.D., Nicholson D. On the cavitation and pore blocking in slit-shaped ink-bottle pores. Langmuir 2011, 27(7):3511-3526.
8. Fan C.Y., Do D.D., Nicholson D. New Monte Carlo simulation of adsorption of gases on surfaces and in pores: a concept of multibins. J. Phys. Chem. B 2011, 115(35):10509-10517.
9. Fan C.Y., Razak M.A., Do D.D., Nicholson D. 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 2012, 116(1):953-962.
10. Frenkel D., Smit B. Understanding Molecular Simulation: From Algorithms to Applications 1996, Academic Press, San Diego.
11. Finn J.E., Monson P.A. Adsorption equilibria in an isobaric ensemble. Mol. Phys. 1988, 65(6):1345-1361.
12. Grant S.M., Jaroniec M. Effect of cosolvent organic molecules on the adsorption and structural properties of soft-templated ordered mesoporous alumina. J. Colloid Interface Sci. 2012, 367(1):129-134.
13. Horikawa T., Do D.D., Nicholson D. Capillary condensation of adsorbates in porous materials. Adv. Colloid Interface Sci. 2011, 169(1):40-58.
14. Horikawa T., Hayashi J., Muroyama K. Controllability of pore characteristics of resorcinol-formaldehyde carbon aerogel. Carbon 2004, 42(8-9):1625-1633.
15. Hauschild T., Prausnitz J.M. Monte-Carlo calculations for methane and argon over a wide-range of density and temperature, including the 2-phase vapor-liquid region. Mol. Simul. 1993, 11(2-4):177-185.
16. Isirikyan A.A., Kiselev A.V. The absolute adsorption isotherms of vapors of nitrogen, benzene and n-hexane, and the heats of adsorption of benzene and n-hexane on graphitized carbon blacks. I. Graphitized thermal blacks. J. Phys. Chem. 1961, 65(4):601-607.
17. Kruk M., Jaroniec M. Argon adsorption at 77K as a useful tool for the elucidation of pore connectivity in ordered materials with large cagelike mesopores. Chem. Mater. 2003, 15(15):2942-2949.
18. Klomkliang N., Do D.D., Nicholson D., Tangsathitkulchai C., Wongkoblap A. Multilayer adsorption of benzene on graphitised thermal carbon black: the importance of quadrupole and explicit hydrogen in the potential model. Chem. Eng. Sci. 2012, 69(1):472-482.
19. Lu A.H., Schuth F. Nanocasting: a versatile strategy for creating nanostructured porous materials. Adv. Mater. 2006, 18(14):1793-1805.
20. Liu Z.J., Herrera L., Nguyen V.T., Do D.D., Nicholson D. A Monte Carlo scheme based on mid-density in a hysteresis loop to determine equilibrium phase transition. Mol. Simul. 2011, 37(11):932-939.
21. Liu Z.J., Do D.D., Nicholson D. A thermodynamic study of the mid-density scheme to determine the equilibrium phase transition in cylindrical pores. Mol. Simul. 2012, 38(3):189-199.
22. Morishige K., Tateishi N. Adsorption hysteresis in ink-bottle pore. J. Chem. Phys. 2003, 119(4):2301-2306.
23. Morishige K. Adsorption hysteresis in ordered mesoporous silicas. Adsorption 2008, 14(2-3):157-163.
24. Mountain R.D., Thirumalai D. Quantitative measure of efficiency of Monte-Carlo simulations. Physica A 1994, 210(3-4):453-460.
25. Nguyen P.T.M., Do D.D., Nicholson D. On the cavitation and pore blocking in cylindrical pores with simple connectivity. J. Phys. Chem. B 2011, 115(42):12160-12172.
26. Neimark A.V., Vishnyakov A. Gauge cell method for simulation studies of phase transitions in confined systems. Phys. Rev. E 2000, 62(4):4611-4622.
27. Neimark A.V., Ravikovitch P.I., Vishnyakov A. Bridging scales from molecular simulations to classical thermodynamics: density functional theory of capillary condensation in nanopores. J. Phys. Condens. Matter 2003, 15(3):347-365.
28. Norman G.E., Filinov V.S. Investigations of phase transitions by a Monte-Carlo method. High Temp. 1969, 7(2):216-222.
29. Nicholson D., Parsonage N. Computer Simulation and the Statistical Mechanics of Adsorption 1982, Academic Press, London.
30. Puibasset J. Counting metastable states within the adsorption/desorption hysteresis loop: a molecular simulation study of confinement in heterogeneous pores. J. Chem. Phys. 1987, 133(10):104701-104714.
31. Peterson B.K., Gubbins K.E. Phase-transitions in a cylindrical pore: grand canonical Monte-Carlo, mean field-theory and the Kelvin equation. Mol. Phys. 1987, 62(1):215-226.
32. Peterson B.K., Gubbins K.E., Heffelfinger G.S., Marconi U.M.B., Vanswol F. Lennard-Jones fluids in cylindrical pores: nonlocal theory and computer-simulation. J. Chem. Phys. 1988, 88(10):6487-6500.
33. Reichenbach C., Kalies G., Enke D., Klank D. Cavitation and pore blocking in nanoporous glasses. Langmuir 2011, 27(17):10699-10704.
34. Rowley L.A., Nicholson D., Parsonage N.G. Monte-Carlo grand canonical ensemble calculation in a gas-liquid transition region for 12-6 argon. J. Comput. Phys. 1975, 17(4):401-414.
35. Rai N., Siepmann J.I. Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds. J. Phys. Chem. B 2007, 111(36):10790-10799.
36. Steele W.A. Physical interaction of gases with crystalline solids. 1. Gas-solid energies and properties of isolated adsorbed atoms. Surf. Sci. 1973, 36(1):317-352.
37. 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.
38. Vishnyakov A., Neimark A.V. Nucleation of liquid bridges and bubbles in nanoscale capillaries. J. Chem. Phys. 2003, 119(18):9755-9764.
39. Walton J.P.R.B., Quirke N. Capillary Condensation: a molecular simulation study. Mol. Simul. 1989, 2(4-6):361-391.