A thermodynamic study of the mid-density scheme to determine the equilibrium phase transition in cylindrical pores

Molecular Simulation

Volumn 38, Issue 3, 2012, Pages 189-199

  Liu, Zhongjun ^a,b,c   Do, D D ^a   Nicholson, D ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

^b State Key Laboratory of Porous Metal Materials   (China)

^c NORTHEASTERN UNIVERSITY   (China)

Author keywords

equilibrium; phase transition; Widom method

Indexed keywords

CANONICAL MONTE CARLO; COEXISTING PHASIS; COMPLEX METHODS; CYLINDRICAL PORES; EQUILIBRIUM PHASE TRANSITIONS; FIRST ORDER TRANSITIONS; GAS CAVITIES; GAUGE CELL; GRAND CANONICAL ENSEMBLE; HIGH-DENSITY; INFINITE RESERVOIRS; LIQUID BRIDGE; PORE LENGTH; SECOND ORDER TRANSITION; SIMULATION BOXES; THERMO DYNAMIC ANALYSIS; THERMODYNAMIC INTEGRATION; THERMODYNAMIC STUDIES; WIDOM INSERTION; WIDOM METHOD;

CHEMICAL POTENTIAL; COMPUTER SIMULATION; MONTE CARLO METHODS; NUCLEATION; PHASE EQUILIBRIA; PHASE TRANSITIONS; THERMOANALYSIS; THERMODYNAMICS;

DENSITY (SPECIFIC GRAVITY);

EID: 84862960590     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2011.613383     Document Type: Article

References (35)

1. K.S.W. Sing and R.T. Williams, Physisorption hysteresis loops and the characterization of nanoporous materials, Adsorpt. Sci. Technol. 22(10) (2004), pp. 773-782. (Pubitemid 40273808)
2. M. Thommes, Physical adsorption characterization of nanoporous materials, Chem. Ing. Tech. 82(7) (2010), pp. 1059-1073.
3. K. Morishige and M. Ito, Capillary condensation of nitrogen in MCM-41 and SBA-15, J. Chem. Phys. 117(17, 1 Nov) (2002), pp. 8036-8041. (Pubitemid 35355066)
4. L.A. Rowley, D. Nicholson, and N.G. Parsonage, Monte Carlo grand canonical ensemble calculation in a gas-liquid transition region for 12-6 argon, J. Comput. Phys. 17(4) (1975), pp. 401-414.
5. J.P.R.B. Walton and N. Quirke, Capillary condensation: A molecular simulation study, Mol. Simul. (2) (1989), pp. 361-391.
6. B.K. Peterson and K.E. Gubbins, Phase transitions in a cylindrical pore -Grand canonical Monte Carlo, mean field theory and the Kelvin equation, Mol. Phys. 62(1) (1987), pp. 215-226.
7. B.K. Peterson, K.E. Gubbins, G.S. Heffelfinger, U.M.B. Marconi, and F. van Swol, Lennard-Jones fluids in cylindrical pores: Nonlocal theory and computer simulation, J. Chem. Phys. 88(10) (1988), pp. 6487-6500.
8. A.V. Neimark and A. Vishnyakov, Gauge cell method for simulation studies of phase transitions in confined systems, Phys. Rev. E 62(4) (2000), pp. 4611-4622.
9. A. Vishnyakov and A.V. Neimark, Studies of liquid-vapor equilibria, criticality, and spinodal transitions in nanopores by the gauge cell Monte Carlo simulation method, J. Phys. Chem. B 105(29) (2001), pp. 7009-7020. (Pubitemid 35338994)
10. A. Vishnyakov and A.V. Neimark, Nucleation of liquid bridges and bubbles in nanoscale capillaries, J. Chem. Phys. 119(18) (2003), pp. 9755-9764.
11. A.V. Neimark, P.I. Ravikovitch, and A. Vishnyakov, Bridging scales from molecular simulations to classical thermodynamics: Density functional theory of capillary condensation in nanopores, J. Phys.: Condens. Matter 15(3) (2003), pp. 347-365.
12. A.V. Neimark and A. Vishnyakov, The birth of a bubble: A molecular simulation study, J. Chem. Phys. 122(18) (2005), pp. 054707-1-054707-10.
13. J. Puibasset, Counting metastable states within the adsorption/desorption hysteresis loop: A molecular simulation study of confinement in heterogeneous pores, J. Chem. Phys. 133(10) (2010), pp. 104701-1-104701-14.
14. J. Mota and I. Esteves, Simplified gauge-cell method and its application to the study of capillary phase transition of propane in carbon nanotubes, Adsorption 13(1) (2007), pp. 21-32. (Pubitemid 46786177)
15. J. Puibasset, E. Kierlik, and G. Tarjus, Influence of reservoir size on the adsorption path in an ideal pore, J. Chem. Phys. 131(12) (2009), pp. 124123-1-124123-10.
16. E. Kierlik, J. Puibasset, and G. Tarjus, Effect of the reservoir size on gas adsorption in inhomogeneous porous media, J. Phys.: Condens. Matter 21(15) (2009), p. 155102.
17. Z. Liu, L. Herrera, V.T. Nguyen, D.D. Do, and D. Nicholson, A Monte Carlo scheme based on mid-density in a hysteresis loop to determine equilibrium phase transition, Mol. Simul. 2011 (in press).
18. B. Widom, Some topics in the theory of fluids, J. Chem. Phys. 39(11) (1963), pp. 2808-2812.
19. B. Widom, Potential-distribution theory and the statistical mechanics of fluids, J. Phys. Chem. 86(6) (1982), pp. 869-872.
20. C. Bertoncini, H. Odetti, and E.J. Bottani, Computer simulation of phenol physisorption on graphite, Langmuir 16(19) (2000), pp. 7457-7463.
21. S. Bhattacharya, B. Coasne, F.R. Hung, and K.E. Gubbins, Modeling micelle-templated mesoporous material SBA-15: Atomistic model and gas adsorption studies, Langmuir 25(10) (2009), pp. 5802-5813.
22. 2 and Ar adsorption as an alternative to the classical BET method, Carbon 43(10) (2005), pp. 2112-2121. (Pubitemid 41000276)
23. A.R. Turner and N. Quirke, A grand canonical Monte Carlo study of adsorption on graphitic surfaces with defects, Carbon 36(10) (1998), pp. 1439-1446. (Pubitemid 128415879)
24. R.J.M. Pellenq, S. Rodts, V. Pasquier, A. Delville, and P. Levitz, A grand canonical Monte-Carlo simulation study of xenon adsorption in a vycor-like porous matrix, Adsorption 6(3) (2000), pp. 241-249.
25. P.T.M. Nguyen, D.D. Do, and D. Nicholson, On the hysteresis loop of argon adsorption in cylindrical pores, J. Phys. Chem. C 115(11) (2011), pp. 4706-4720.
26. G.S. Heffelfinger, F. van Swol, and K.E. Gubbins, Liquid-vapour coexistence in a cylindrical pore, Mol. Phys. 61(6) (1987), pp. 1381-1390.
27. U. Heinbuch and J. Fischer, On the application of Widom's test particle method to homogeneous and inhomogeneous fluids, Mol. Simul. 1(1) (1987), pp. 109-120.
28. T.D. Lee and C.N. Yang, Statistical theory of equations of state and phase transitions. II. Lattice gas and Ising model, Phys. Rev. 87(3) (1952), pp. 410-419.
29. B. Widom and J.S. Rowlinson, New model for the study of liquid-vapor phase transitions, J. Chem. Phys. 52(4) (1970), pp. 1670-1684.
30. L.D. Gelb, The ins and outs of capillary condensation in cylindrical pores, Mol. Phys. 100 (2002), pp. 2049-2057. (Pubitemid 35451255)
31. D.H. Everett, Adsorption hysteresis, Gas Solid Interface 2 (1967), pp. 1055-1110.
32. J.C.P. Broekhoff and B.G. Linsen, Studies on pore systems in catalysts, in Physical Chemical Aspects of Adsorbents and Catalysts, B.G. Linsen, ed., Academic Press, London, 1970, 1.
33. A.V. Neimark and A. Vishnyakov, Phase transitions and criticality in small systems: Vapor 2 liquid transition in nanoscale spherical cavities, J. Phys. Chem. B 110(19) (2006), pp. 9403-9412. (Pubitemid 43952962)
34. L.D. Landau and E.M. Lifshitz, Statistical Physics, Vol. 1, 3rd ed., Pergamon Press, Oxford, 1959.
35. C.G.V. Burgess, D.H. Everett, and S. Nuttall, Adsorption hysteresis in porous materials, Pure Appl. Chem. 61(11) (1989), pp. 1845-1852.