Pressure effects in confined nanophases

Molecular Simulation

Volumn 40, Issue 7-9, 2014, Pages 721-730

  Coasne, B ^a,b   Long, Y ^c,d   Gubbins, K E ^c  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b Massachusetts Institute of Technology Cambridge   (United States)

^c North Carolina State University   (United States)

^d NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

confinement; high pressure effects; mechanical properties; porous materials

Indexed keywords

EID: 84893908566     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2013.829227     Document Type: Article

References (81)

1. Coasne B Galarneau A Pellenq RJM Di Renzo F. Adsorption, intrusion and freezing in porous silica: The view from the nanoscale. Chem Soc Rev. 2013;42:4141-4171.
2. Gelb LD Gubbins KE Radhakrishnan R Sliwinska-Bartkowiak M. Phase separation in confined systems. Rep Prog Phys. 1999;62: 1573-1659.
3. Alba-Simionesco C Coasne B Dosseh G Dudziak G Gubbins KE Radhakrishnan R Sliwinska-Bartkowiak M. Effects of confinement on freezing and melting. J Phys Condens Matter. 2006;18: R15-R68.
4. Rouquerol F Rouquerol J Sing KSW. Adsorption by powders and porous solids. London: Academic Press; 1999.
5. Barrande M Bouchet R Denoyel R. Tortuosity of porous particles. Anal Chem. 2007;79:9115-9121.
6. Brunauer S emmett PH Teller E. Adsorption of gases in multimolecular layers. J Am Chem Soc. 1938;60:309-319.
7. Barrett EP Joyner LG Halenda PP. The determination of pore volume and area distributions in porous substances. I. Computations from nitrogen isotherms. J Am Chem Soc. 1951;73:373-380.
8. Barrat JL Hansen JP. Basic concepts for simple and complex liquids. Cambridge: Cambridge University Press; 2003.
9. Boutin A Coasne B Fuchs AH Galarneau A Di Renzo F. Experiment and theory of low-pressure nitrogen adsorption in organic layers supported or grafted on inorganic adsorbents: Toward a tool to characterize surfaces of hybrid organic/inorganic systems. Langmuir. 2012;28:9526-9534.
10. Giesche H In: Schuth F Sing KSW Weitkamp J Editors. Handbook of porous solids. Vol. 1. Weinheim Germany: Wiley-VCH; 2002.
11. Lowell S Shields JE Thomas MA Thommes M. Characterization of porous solids and powders: surface area, porosity and density. Dordrecht: Kluwer Academic Publisher; 2004.
12. Martin T Lefevre B Brunel D Galarneau A Di Renzo F Fajula F Gobin PF Quinson JF Vigier G. Dissipative water intrusion in hydrophobic MCM-41 type materials. Chem Commun. 2002: 24-25.
13. Brun M Lallemand A Quinson JF eyraud C. A new method for the simultaneous determination of the size and the shape of pores: The thermoporometry. Thermochim Acta. 1977;21:59-88.
14. Eyraud C Quinson JF Brun M In: Unger K Rouquerol J Sing KSW Kral H Editors. Characterization of porous solids. Amsterdam: Elsevier; 1988. p. 307-316.
15. Kaneko K Fukuzaki N Kakei K Suzuki T Ozeki S. Enhancement of NO dimerization by micropore fields of activated carbon fibers. Langmuir. 1989;5:960-965.
16. Byl O Kondratyuk P Yates JT. Adsorption and dimerization of NO inside of single walled carbon nanotubes-An infrared spectroscopic study. J Phys Chem B. 2003;107:4277-4279.
17. Fujiwara Y Nishikawa K Iijima T Kaneko K. Simulation of smallangle X-ray scattering behaviour of activated carbon fibres adsorbing water. J Chem Soc Faraday Trans. 1991;87:2763-2768.
18. Gunther G Prass J Paris O Schoen M. Novel insights into nanopore deformation caused by capillary condensation. Phys Rev Lett. 2008;101:086104.
19. Urita K Shiga Y Fujimori T Iiyama T Hattori Y Kanoh H Ohba T Tanaka H Yudasaka M Iijima S Moriguchi I Okino F endo M Kaneko K. Confinement in Carbon nanospace-induced production of KI nanocrystals of high-pressure phase. J Am Chem Soc. 2011;133: 10344-10347.
20. Jazdzewska M Sliwinska-Bartkowiak M Beskrovnyy AI Vasilovskiy SG Ting SW Chan KY Huang LL Gubbins KE. Novel ice structures in carbon nanopores: pressure enhancement effect of confinement. Phys Chem Chem Phys. 2011;13:9008-9013.
21. Long Y Palmer JC Coasne B Sliwinska-Bartkowiak M Gubbins KE. Pressure enhancement in carbon nanopores: A major confinement effect. Phys Chem Chem Phys. 2011;13:17163-17170.
22. Long Y Palmer JC Coasne B Sliwinska-Bartkowiak M Gubbins KE. Under pressure: quasi-high pressure effects in nanopores. Micropor Mesopor Mater. 2012;154:19-23.
23. Coasne B Czwartos J Sliwinska-Bartkowiak M Gubbins KE. Effect of pressure on the freezing of pure fluids and mixtures confined in nanopores. J Phys Chem B. 2009;113:13874-13881.
24. Bonnaud P Coasne B Pellenq RJM. Molecular simulation of water confined in nanoporous silica. J Phys Condens Matter. 2010;22:284110.
25. Bonnaud PA Li Q Coasne B Pellenq RJM Van Vliet KJ. Thermodynamics ofwaterconfined in porous calcium-silicate-hydrates. Langmuir. 2012;28:11422-11432.
26. Bonnaud P Coasne B Pellenq RJM. Solvated calcium ions in charged silica nanopores. J Chem Phys. 2012;137:064706.
27. Coasne B Haines J Levelut C Cambon O Santoro M Gorelli F Garbarino G. Enhanced mechanical strength of zeolites by adsorption of guest molecules. Phys Chem Chem Phys. 2011;13: 20096-20099.
28. Alabarse F Haines J Cambon O Levelut C Bourgogne D Haidoux A Granier D Coasne B. Freezing of water confined at the nanoscale. Phys Rev Lett. 2012;109:035701.
29. Klein J Kumacheva E. Confinement-induced phase transitions in simple. Science. 1995;269:816-819.
30. Kaneko K Watanabe A Iiyama T Radhakrishnan R Gubbins KE. A remarkable elevation of freezing temperature of CCl4 in graphitic micropores. J Phys Chem B. 1999;103:7061-7063.
31. Miyahara M Gubbins KE. Freezing/melting phenomena for Lennard-Jones methane in slit pores: A Monte Carlo study. J Chem Phys. 1997;106:2865-2880.
32. Coasne B Czwartos J Gubbins KE Hung FR Sliwinska-Bartkowiak M. Freezing and melting of binary mixtures confined in a nanopore. Mol Phys. 2004;102:2149-2163.
33. Coasne B Jain SK Gubbins KE. Freezing of fluids confined in a disordered nanoporous structure. Phys Rev Lett. 2006;97:105702.
34. Coasne B Jain SK Naamar L Gubbins KE. Freezing of argon in ordered and disordered porous carbons. Phys Rev B. 2007;76: 085416.
35. Coasne B Czwartos J Gubbins KE Hung FR Sliwinska-Bartkowiak M. Freezing of mixtures confined in a slit nanopore. Adsorption. 2005;11:301-306.
36. Czwartos J Coasne B Hung FR Gubbins KE Sliwinska-Bartkowiak M. Freezing and melting of azeotropic mixtures confined in nanopores: experiment and molecular simulation. Mol Phys. 2005;103:3103-3113.
37. Raviv U Laurat P Klein J. Fluidity of water confined to subnanometre films. Nature. 2001;413:51-54.
38. Raviv U Giasson S Frey J Klein J. Viscosity of ultra-Thin water films confined between hydrophobic or hydrophilic surfaces. J Phys Condens Matter. 2002;14:9275-9283.
39. Mugele F Persson B Zilberman S Nitzan A Salmeron M. Frictional properties of straight-chain alcohols and the dynamics of layering transitions. Tribol Lett. 2002;12:123-129.
40. Miyahara M Kanda H Shibao M Higashitani K. Solid-liquid phase transition of Lennard-Jones fluid in slit pores under tensile condition. J Chem Phys. 2000;112:9909-9916.
41. Kanda H Miyahara M Higashitani K. Triple point of Lennard-Jones fluid in slit nanopore: solidification of critical condensate. J Chem Phys. 2004;120:6173-6179.
42. Kanda H Miyahara M Higashitani K. Sublimation phenomena in slit nanopores: Lennard-Jones phase diagram. Adsorption. 2005;11: 295-299.
43. Koga K Gao GT Tanaka H Zeng XC. Formation of ordered ice nanotubes inside carbon nanotubes. Nature. 2001;412:802-805.
44. Takaiwa D Hatano I Koga K Tanaka H. Phase diagram of water in carbon nanotubes. Proc Natl Acad Sci USA. 2008;105:39-43.
45. Steele WA. The physical interactions of gases with crystalline solids. Surf Sci. 1973;36:317-352.
46. Halperin BI Nelson DR. Theory of two-dimensional melting. Phys Rev Lett. 1978;41:121-124.
47. Nelson DR Halperin BI. Dislocation-mediated melting in two dimensions. Phys Rev B. 1979;19:2457-2484.
48. Strandburg KJ. Two dimensional melting. Rev Mod Phys. 1988; 60:161-207.
49. Radhakrishnan R Gubbins KE Sliwinska-Bartkowiak M. Global phase diagrams for freezing in porous media. J Chem Phys. 2002;116:1147-1155.
50. Hung FR Coasne B Santiso EE Gubbins KE Siperstein FR Sliwinska- BartkowiakM. Molecular modeling of freezing of simple fluids confined within carbon nanotubes. J Chem Phys. 2005; 122:144706.
51. Kofke DA. Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line. J Chem Phys. 1993;98:4149-4162.
52. Agrawal R Kofke DA. Thermodynamic and structural properties of model systems at solid-fluid coexistence. Mol Phys. 1995;85: 43-59.
53. Gray CG Gubbins KE Joslin GG. Theory of molecular fluids. 2. Applications Sec. 8.3. Theory of molecular fluids. Vol. 2 Applications. Oxford: Oxford University Press; 2011.
54. Henderson JR. Potential-distribution theorem mechanical stability and Kirkwood integral-equation. Mol Phys. 1983;48:715-717.
55. Irving JH Kirkwood JG. The statistical mechanical theory of transport processes. IV. The equations of hydrodynamics. J Chem Phys. 1950;18:817-829.
56. Harasima A. Molecular theory of surface tension. Adv Chem Phys. 1958;1:203-212.
57. Blokhuis EM Bedeaux D. Pressure tensor of a spherical interface. J Chem Phys. 1992;97:3576-3586.
58. Hafskjold B Ikeshoji T. Microscopic pressure tensor for hardsphere fluids. Phys Rev E. 2002;66:011203.
59. Walton JPRB Tildesley DJ Rowlinson JS Henderson JR. The pressure tensor at the planar surface of a liquid. Mol Phys. 1983;48: 1357-1368.
60. Long Y Sliwinska-Bartkowiak M Drozdowski H Kempinski M Phillips KA Palmer JC Gubbins KE. High pressure effects in nanoporous carbon materials: effects of pore geometry. Coll Surf A. 2012. doi: 10.1016/j.colsurfa.2012.11.024
61. Klein J Kumacheva E. Confinement-induced phase-Transitions in simple liquids. Science. 1995;269:816-819.
62. Sliwinska-Bartkowiak M Drozdowski H Kempiński M Jazdz ewska M Long Y Palmer JC Gubbins KE. Structural analysis of water and carbon tetrachloride adsorbed in activated carbon fibers. Phys Chem Chem Phys. 2012;14:7145-7153.
63. Long Y. Pressure tensor of adsorbate in nanoporous materials: molecular simulation studies (PhD dissertation). Advisor: Keith E. Gubbins North Carolina State University Raleigh NC USA; 2012.
64. Bronick CJ Lal R. Soil structure and management: A review. Geoderma. 2005;124:3-22.
65. Serre C Millange F Thouvenot C Nogue/s M Marsolier G Louër D Férey G. Very large breathing effect in the first nanoporous chromium(III)-based solids: MIL-53 or Cr(III)(OH) [O(2)C-C (6)H(4)-CO(2)] [HO(2)C-C(6)H(4)-CO(2)H](x) H(2)O(y). J Am Chem Soc. 2002;124:13519-13526.
66. Ortiz AU Boutin A Fuchs AH Coudert FX. Anisotropic elastic properties of flexible metal-organic frameworks: how soft are soft porous crystals. Phys Rev Lett. 2012;109:195502.
67. Neimark AV Coudert FX Boutin A Fuchs AH. Stress-based model for the breathing of metal-organic frameworks. J Phys Chem Lett. 2010;1:445-449.
68. Greaves GN Meneau F Sapelkin A Gwynn I Wade S Sankar G. The rheology of collapsing zeolites amorphized by temperature and pressure. Nat Mater. 2003;2:622-629.
69. Isambert A Angot E Hebert P Haines J Levelut C Le Parc R Ohishi Y Kohara S Keen DA. Amorphization of faujasite at high pressure: An X-ray diffraction and Raman spectroscopy study. J Mater Chem. 2008;18:5746-5752.
70. White CLIM Rabdel Ruiz-Salvador A Lewis DW. Pressureinduced hydration effects in the zeolite Laumontite. Angew Chem Int Ed. 2004;43:469-472.
71. Pellenq RJM Kushima A Shahsavari R Van Vliet KJ Buehler MJ Yip S Ulm FJ. A realistic model of cement hydrates. Proc Nat Acad Sci USA. 2009;106:16102-16107.
72. Vandamme M Brochard L Lecampion B Coussy O. Adsorption and strain: The CO2-induced swelling of coal. J Mech Phys Sol. 2010;58:1489-1505.
73. Brochard L Vandamme M Pellenq RJM Fen-Chong T. Adsorption-induced deformation of microporous materials: coal swelling induced by CO2-CH4 competitive adsorption. Langmuir. 2012;28:2659-2670.
74. Billemont P Coasne B De Weireld G. An experimental and molecular simulation study of the adsorption of carbon dioxide and methane in nanoporous carbons in the presence of water. Langmuir. 2011;27:1015-1024.
75. Billemont P Coasne B De Weireld G. Adsorption of carbon dioxide, methane, and their mixtures in porous carbons: effect of surface chemistry, water content, and pore disorder. Langmuir. 2013;29:3328-3338.
76. Haines J Levelut C Isambert A Hebert A Kohara S Keen DA Hammouda T Andrault D. Topologically ordered amorphous silica obtained from the collapsed siliceous zeolite, silicalite-1-F: A step toward 'perfect' glasses. J Am Chem Soc. 2009;131:12333-12338.
77. Olson DH Kokotailo GT Lawton SL Meier WM. Crystal structure and structure-related properties of ZSM-5. J Phys Chem. 1981;85: 2238-2243.
78. Rodriguez-Carvajal J. Recent developments of the program FullProf. Comm Powder Diffr Newslett. 2001;26:12-19.
79. Kowalczyk P Ciach A Neimark AV. Adsorption-induced deformation of microporous carbons: pore size distribution effect. Langmuir. 2008;24:6603-6608.
80. Poulet G Sautet P Tuel A. Structure of hydrated microporous aluminophosphates: static and moleculardynamics approaches of AlPO4-34 from first principles calculations. J Phys Chem B. 2002;106:8599-8608.
81. Haines J Cambon O Levelut C Santoro M Gorelli F Garbarino G. Deactivation of pressure-induced amorphization in silicalite SiO2 by insertion of guest species. J Am Chem Soc. 2010;132:8860-8861.