Structure, dynamics, and phase behavior of water in TiO2 nanopores

Journal of Physical Chemistry C

Volumn 117, Issue 7, 2013, Pages 3330-3342

  Solveyra, Estefanía González ^a   De La Llave, Ezequiel ^a   Molinero, Valeria ^b   Soler Illia, Galo J A A ^a,c   Scherlis, Damián A ^a  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b UNIVERSITY OF UTAH   (United States)

^c CENTRO ATÓMICO CONSTITUYENTES   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

BONE IMPLANT; BULK WATER; CAPILLARY CONDENSATION; CONFINED LIQUIDS; EFFECTIVE DIAMETER; HYDROPHILIC PORES; MESO-PORES; MESOPOROUS TITANIA; MOLECULAR DYNAMICS SIMULATIONS; PORE FILLING; SURFACE DENSITY; TAILORED SURFACES; TIO; TITANIA; TRANSLATIONAL MOBILITIES; WATER DENSITY; WATER MOLECULE;

DIFFUSION; ELECTRONIC PROPERTIES; FILLING; MOLECULAR DYNAMICS; MONOLAYERS; OXIDE MINERALS; PHASE INTERFACES; PHOTOCATALYSIS; SURFACES; TITANIUM DIOXIDE;

NANOPORES;

EID: 84874147179     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp307900q     Document Type: Article

References (79)

1. Mann, S.; Ozin, G. A. Synthesis of Inorganic Materials with Complex Form Nature 1996, 382, 313-318
2. Alfredsson, V.; Anderson, M. W. Structure of MCM-48 Revealed by Transmission Electron Microscopy Chem. Mater. 1996, 8, 1141-1146
3. Wong, M. S.; Jeng, E. S.; Ying, J. Y. Supramolecular Templating of Thermally Stable Crystalline Mesoporous Metal Oxides Using Nanoparticulate Precursors Nano Lett. 2001, 1, 637-642
4. Luo, H.; Wang, C.; Yan, Y. Synthesis of Mesostructured Titania with Controlled Crystalline Framework Chem. Mater. 2003, 15, 3841-3846
5. Soler-Illia, G. J. De A. A.; Sanchez, C.; Lebeau, B.; Patarin, J. Chemical Strategies To Design Textured Materials: from Microporous and Mesoporous Oxides to Nanonetworks and Hierarchical Structures Chem. Rev. 2002, 102, 4093-4138
6. Tian, B.; Liu, X.; Solovyov, L. A.; Liu, Z.; Yang, H.; Zhang, Z.; Xie, S.; Zhang, F.; Tu, B.; Yu, C.; Terasaki, O.; Zhao, D. Facile Synthesis and Characterization of Novel Mesoporous and Mesorelief Oxides with Gyroidal Structures J. Am. Chem. Soc. 2003, 126, 865-875
7. Wan, Y.; Zhao, D. Y. On the Controllable Soft-Templating Approach to Mesoporous Silicates Chem. Rev. 2007, 107, 2821-2860
8. Lee, J.; Christopher Orilall, M.; Warren, S. C.; Kamperman, M.; DiSalvo, F. J.; Wiesner, U. Direct Access to Thermally Stable and Highly Crystalline Mesoporous Transition-Metal Oxides with Uniform Pores Nat. Mater. 2008, 7, 222-228
9. Jaroniec; Schüth, F. Preface to the Special Issue: Templated Materials Chem. Mater. 2008, 20, 599-600
10. Rozes, L.; Sanchez, C. Titanium Oxo-Clusters: Precursors for a Lego-Like Construction of Nanostructured Hybrid Materials Chem. Soc. Rev. 2011, 40, 1006-1030
11. Llewellyn, P. L.; Schueth, F.; Grillet, Y.; Rouquerol, F.; Rouquerol, J.; Unger, K. K. Water Sorption on Mesoporous Aluminosilicate MCM-41 Langmuir 1995, 11, 574-577
12. Branton, P. J.; Hall, P. G.; Treguer, M.; Sing, K. S. W. Adsorption of Carbon Dioxide, Sulfur Dioxide and Water Vapour by MCM-41 a Model Mesoporous Adsorbent J. Chem. Soc., Faraday Trans. 1995, 91, 2041-2043
13. Inagaki, S.; Fukushima, Y. Adsorption of Water Vapor and Hydrophobicity of Ordered Mesoporous Silica, FSM- 16 Microporous Mesoporous Mater. 1998, 21, 667-672
14. Oh, J. S.; Shim, W. G.; Lee, J. W.; Kim, J. H.; Moon, H.; Seo, G. Adsorption Equilibrium of Water Vapor on Mesoporous Materials J. Chem. Eng. Data 2003, 48, 1458-1462
15. Ng, E.-P.; Mintova, S. Nanoporous Materials with Enhanced Hydrophilicity and High Water Sorption Capacity Microporous Mesoporous Mater. 2008, 114, 1-26
16. Kocherbitov, V.; Alfredsson, V. Assessment of Porosities of SBA-15 and MCM-41 Using Water Sorption Calorimetry Langmuir 2011, 27, 3889-3897
17. Morishige, K.; Uematsu, H. The Proper Structure of Cubic Ice Confined in Mesopores J. Chem. Phys. 2005, 122, 044711-044711-4
18. Chen, S.-H.; Mallamace, F.; Mou, C.-Y.; Broccio, M.; Corsaro, C.; Faraone, A.; Liu, L. The Violation of the Stokes-Einstein Relation in Supercooled Water Proc. Natl. Acad. Sci. 2006, 103, 12974-12978
19. Jaehnert, S.; Chavez, F. V.; Schaumann, G. E.; Schreiber, A.; Schoenhoff, M.; Findenegg, G. H. Melting and Freezing of Water in Cylindrical Silica Nanopores RID E-6935-2011 Phys. Chem. Chem. Phys. 2008, 10, 6039-6051
20. Erko, M.; Findenegg, G. H.; Cade, N.; Michette, A. G.; Paris, O. Confinement-Induced Structural Changes of Water Studied by Raman Scattering Phys. Rev. B 2011, 84, 104205
21. Grünberg, B.; Emmler, T.; Gedat, E.; Shenderovich, I.; Findenegg, G. H.; Limbach, H.; Buntkowsky, G. Hydrogen Bonding of Water Confined in Mesoporous Silica MCM-41 and SBA-15 Studied by 1H Solid-State NMR Chem.-Eur. J. 2004, 10, 5689-5696
22. Schoch, R. B.; Han, J.; Renaud, P. Transport Phenomena in Nanofluidics Rev. Mod. Phys. 2008, 80, 839-883
23. Takahara, S.; Nakano, M.; Kittaka, S.; Kuroda, Y.; Mori, T.; Hamano, H.; Yamaguchi, T. Neutron Scattering Study on Dynamics of Water Molecules in MCM-41 J. Phys. Chem. B 1999, 103, 5814-5819
24. Takahara, S.; Sumiyama, N.; Kittaka, S.; Yamaguchi, T.; Bellissent-Funel, M.-C. Neutron Scattering Study on Dynamics of Water Molecules in MCM-41. 2. Determination of Translational Diffusion Coefficient J. Phys. Chem. B 2005, 109, 11231-11239
25. Steiner, E.; Bouguet-Bonnet, S.; Blin, J.-L.; Canet, D. Water Behavior in Mesoporous Materials As Studied by NMR Relaxometry J. Phys. Chem. A 2011, 115, 9941-9946
26. Papadopoulou, A.; Van Swol, F.; Marini Bettolo Marconi, U. Pore-End Effects on Adsorption Hysteresis in Cylindrical and Slitlike Pores J. Chem. Phys. 1992, 97, 6942-6952
27. Heffelfinger, G. S.; Van Swol, F.; Gubbins, K. E. Adsorption Hysteresis in Narrow Pores J. Chem. Phys. 1988, 89, 5202-5205
28. 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, 7009-7020
29. Brovchenko, I.; Geiger, A.; Oleinikova, A.; Paschek, D. Phase Coexistence and Dynamic Properties of Water in Nanopores Eur. Phys. J. E 2003, 12, 69-76
30. Brovchenko, I.; Geiger, A.; Oleinikova, A. Water in Nanopores. I. Coexistence Curves from Gibbs Ensemble Monte Carlo Simulations J. Chem. Phys. 2004, 120, 1958-1972
31. Kierlik, E.; Puibasset, J.; Tarjus, G. Effect of the Reservoir Size on Gas Adsorption in Inhomogeneous Porous Media J. Phys.: Condens. Matter 2009, 21, 155102
32. Smit, B.; Maesen, T. L. M. Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity Chem. Rev. 2008, 108, 4125-4184
33. Giovambattista, N.; Rossky, P. J.; Debenedetti, P. G. Effect of Temperature on the Structure and Phase Behavior of Water Confined by Hydrophobic, Hydrophilic, and Heterogeneous Surfaces J. Phys. Chem. B 2009, 113, 13723-13734
34. Romero-Vargas Castrillón, S.; Giovambattista, N.; Aksay, I. A.; Debenedetti, P. G. Effect of Surface Polarity on the Structure and Dynamics of Water in Nanoscale Confinement J. Phys. Chem. B 2009, 113, 1438-1446
35. Romero-Vargas Castrillón, S.; Giovambattista, N.; Aksay, I. A.; Debenedetti, P. G. Evolution from Surface-Influenced to Bulk-Like Dynamics in Nanoscopically Confined Water J. Phys. Chem. B 2009, 113, 7973-7976
36. 2(110) and graphite(0001) Fluid Phase Equilib. 2011, 302, 316-320
37. De la Llave, E.; Molinero, V.; Scherlis, D. A. Water Filling of Hydrophilic Nanopores J. Chem. Phys. 2010, 133, 034513
38. De la Llave, E.; Molinero, V.; Scherlis, D. A. J. Phys. Chem. C 2012, 116, 1833-1840
39. Shirono, K.; Daiguji, H. Molecular Simulation of the Phase Behavior of Water Confined in Silica Nanopores J. Phys. Chem. C 2007, 111, 7938-7946
40. Malani, A.; Ayappa, K. G.; Murad, S. Influence of Hydrophilic Surface Specificity on the Structural Properties of Confined Water J. Phys. Chem. B 2009, 113, 13825-13839
41. Gallo, P.; Rovere, M.; Spohr, E. Glass Transition and Layering Effects in Confined Water: A Computer Simulation Study J. Chem. Phys. 2000, 113, 11324-11335
42. Gallo, P.; Rapinesi, M.; Rovere, M. Confined Water in the Low Hydration Regime J. Chem. Phys. 2002, 117, 369-375
43. Gallo, P.; Rovere, M.; Chen, S.-H. Dynamic Crossover in Supercooled Confined Water: Understanding Bulk Properties through Confinement J. Phys. Chem. Lett. 2010, 1, 729-733
44. Milischuk, A. A.; Ladanyi, B. M. Structure and Dynamics of Water Confined in Silica Nanopores J. Chem. Phys. 2011, 135, 174709
45. Chen, X.; Mao, S. S. Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications Chem. Rev. 2007, 107, 2891-2959
46. Soler-Illia, G. J. A. A.; Angelomé, P. C.; Fuertes, M. C.; Grosso, D.; Boissiere, C. Critical Aspects in the Production of Periodically Ordered Mesoporous Titania Thin Films Nanoscale 2012, 4, 2549-2566
47. 2(110): A First-Principles Study J. Chem. Phys. 2003, 118, 4620
48. 2(110) Phys. Rev. Lett. 2004, 93, 086105
49. 2(101) Langmuir 2004, 20, 8379-8384
50. 2 As Calculated with Density Functional Theory J. Phys. Chem. B 2008, 112, 11616-11624
51. 2(110) Surface: Oxygen Depletion, Hydroxylation, Hydrogen Migration, and Water Adsorption Phys. Rev. B 2009, 79, 115410
52. 2 Surfaces at the Solid-Liquid Interface Langmuir 2011, 27, 2411-2419
53. Sun, C.; Liu, L.-M.; Selloni, A.; Lu, G. Q.; Smith, S. C. Titania-Water Interactions: A Review of Theoretical Studies J. Mater. Chem. 2010, 20, 10319-10334
54. 2O Systems from ab Initio Calculations J. Phys. Chem. B 2003, 107, 11072-11081
55. 2 Surfaces J. Phys. Chem. C 2011, 115, 24206-24214
56. Předota, M.; Bandura, A. V.; Cummings, P. T.; Kubicki, J. D.; Wesolowski, D. J.; Chialvo, A. A.; Machesky, M. L. Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials J. Phys. Chem. B 2004, 108, 12049-12060
57. 2 Nanoparticles J. Phys. Chem. C 2007, 111, 6920-6926
58. De la Llave, E. Modelado Computacional del Comportamiento Molecular en Interfases y Entornos Nanoestructurados. Ph.D. thesis, Universidad de Buenos Aires, 2012. Document can be retrieved from http://digital.bl.fcen.uba.ar/.
59. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271
60. Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n -Alkanes J. Comput. Phys. 1977, 23, 327-341
61. 2 Mol. Simul. 1991, 6, 239-244
62. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics J. Comput. Phys. 1995, 117, 1-19
63. LAMMPS Molecular Dynamics Simulator. http://lammps.sandia.gov.
64. Hockney, R. W.; Eastwood, J. W. Computer Simulation Using Particles; Taylor & Francis: New York, 1992.
65. Humphrey, W.; Dalke, A.; Schulten, K. VMD: Visual Molecular Dynamics J. Mol. Graphics 1996, 14, 33-38
66. Lounnas, V.; Pettitt, B. M.; Phillips, G. N. A Global Model of the Protein-Solvent Interface Biophys. J. 1994, 66, 601-614
67. Lee, S. L.; Debenedetti, P. G.; Errington, J. R. A Computational Study of Hydration, Solution Structure, and Dynamics in Dilute Carbohydrate Solutions J. Chem. Phys. 2005, 122, 204511-204511-10
68. Naono, H.; Hakuman, M. Analysis of Porous Texture by Means of Water Vapor Adsorption Isotherm with Particular Attention to Lower Limit of Hysteresis Loop J. Colloid Interface Sci. 1993, 158, 19-26
69. Předota, M.; Cummings, P. T.; Wesolowski, D. J. Electric Double Layer at the Rutile (110) Surface. 3. Inhomogeneous Viscosity and Diffusivity Measurement by Computer Simulations J. Phys. Chem. C 2007, 111, 3071-3079
70. Mamontov, E.; Wesolowski, D. J.; Vlcek, L.; Cummings, P. T.; Rosenqvist, J.; Wang, W.; Cole, D. R. Dynamics of Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy and Molecular Dynamics Simulation J. Phys. Chem. C 2008, 112, 12334-12341
71. Mancinelli, R.; Imberti, S.; Soper, A. K.; Liu, K. H.; Mou, C. Y.; Bruni, F.; Ricci, M. A. Multiscale Approach to the Structural Study of Water Confined in MCM41 J. Phys. Chem. B 2009, 113, 16169-16177
72. +-Exchanged Muscovite Surfaces: A Molecular Dynamics Study Geochim. Cosmochim. Acta 2011, 75, 63-81
73. Mamontov, E.; Vlcek, L.; Wesolowski, D. J.; Cummings, P. T.; Wang, W.; Anovitz, L. M.; Rosenqvist, J.; Brown, C. M.; Garcia Sakai, V. Dynamics and Structure of Hydration Water on Rutile and Cassiterite Nanopowders Studied by Quasielastic Neutron Scattering and Molecular Dynamics Simulations J. Phys. Chem. C 2007, 111, 4328-4341
74. Deshmukh, S. A.; Sankaranarayanan, S. K. R. S. Atomic Scale Characterization of Interfacial Water near an Oxide Surface Using Molecular Dynamics Simulations Phys. Chem. Chem. Phys. 2012, 14, 15593-15605
75. Sciortino, F.; Gallo, P.; Tartaglia, P.; Chen, S.-H. Supercooled Water and the Kinetic Glass Transition Phys. Rev. E 1996, 54, 6331-6343
76. Farrer, R. A.; Fourkas, J. T. Orientational Dynamics of Liquids Confined in Nanoporous Sol-Gel Glasses Studied by Optical Kerr Effect Spectroscopy Acc. Chem. Res. 2003, 36, 605-612
77. Elola, M. D.; Rodriguez, J.; Laria, D. Structure and Dynamics of Liquid Methanol Confined within Functionalized Silica Nanopores J. Chem. Phys. 2010, 133, 154707-154707-9
78. Van der Spoel, D.; Van Maaren, P. J.; Berendsen, H. J. C. A Systematic Study of Water Models for Molecular Simulation: Derivation of Water Models Optimized for Use with a Reaction Field J. Chem. Phys. 1998, 108, 10220-10230
79. Luzar, A.; Chandler, D. Structure and Hydrogen Bond Dynamics of Water-Dimethyl Sulfoxide Mixtures by Computer Simulations J. Chem. Phys. 1993, 98, 8160