Molecular dynamics simulation of water confined in a nanopore of amorphous silica

Molecular Simulation

Volumn 35, Issue 15, 2009, Pages 1215-1223

  Zhang, Qingyin ^a   Chan, Kwong Yu ^a   Quirke, Nicholas ^b  

^a UNIVERSITY OF HONG KONG   (Hong Kong)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

Amorphous silica; Confined water; Silica nanopore

Indexed keywords

ADSORPTION OF WATER; AMORPHOUS SILICA; AVERAGE NUMBERS; BULK PHASE; CONFINED WATER; DENSITY PROFILE; HYDROGEN BONDING NETWORK; MESOPOROUS SILICA MATERIALS; MOLECULAR DYNAMICS SIMULATIONS; PORE DIAMETERS; PORE WALL; SELF-DIFFUSION OF WATER; SILICA PORES;

ADSORPTION; CONFINED FLOW; HYDROGEN BONDS; MOLECULAR DYNAMICS; SILICA; WALLS (STRUCTURAL PARTITIONS);

NANOPORES;

EID: 70449120461     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020903116029     Document Type: Article

References (43)

1. L.D. Gelb, K.E. Gubbins, R. Radhakrishnan, and M. Sliwinska-Bartkowiak, Phase separation in confined systems, Rep. Prog. Phys. 62(12) (1999), pp. 1573-1659.
2. M. Alcoutlabi and G.B. McKenna, Effects of confinement on material behaviour at the nanometre size scale, J. Phys.: Condens. Matter 17(15) (2005), pp. R461-R524.
3. C. Alba-Simionesco, B. Coasne, G. Dosseh, G. Dudziak, K.E. Gubbins, R. Radhakrishnan, and M. Sliwinska-Bartkowiak, Effects of confinement on freezing and melting, J. Phys.: Condens. Matter 18(6) (2006), pp. R15-R68.
4. L.A. Pozhar, Structure and dynamics of nanofluids: theory and simulations to calculate viscosity, Phys. Rev. E 61(2) (2000), pp. 1432-1446.
5. R.E. Tuzun, D.W. Noid, B.G. Sumpter, and R.C. Merkle, Dynamics of fluid flow inside carbon nanotubes, Nanotechnology 7(3) (1996), pp. 241-246.
6. Z.G. Mao and S.B. Sinnott, Predictions of a spiral diffusion path for nonspherical organic molecules in carbon nanotubes, Phys. Rev. Lett. 89(27) (2002), 278301-1-278301-278304
7. A.I. Skoulidas, D.M. Ackerman, J.K. Johnson, and D.S. Sholl, Rapid transport of gases in carbon nanotubes, Phys. Rev. Lett. 89(18) (2002), 185901-1-185901-185904
8. M. Sliwinska-Bartkowiak, R. Radhakrishnan, and K.E. Gubbins, Effect of confinement on melting in slit-shaped pores: experimental and simulation study of aniline in activated carbon fibers, Mol. Simul. 27(5-6) (2001), pp. 323-337.
9. A. Striolo, K.E. Gubbins, M.S. Gruszkiewicz, D.R. Cole, J.M. Simonson, and A.A. Chialvo, Effect of temperature on the adsorption of water in porous carbons, Langmuir 21(21) (2005), pp. 9457-9467.
10. M.G. Ahunbay, Molecular simulation of adsorption and diffusion of chlorinated alkenes in ZSM-5 zeolites, J. Chem. Phys. 127(4) (2007), 044707-1-044707-44716
11. L.D. Gelb and K.E. Gubbins, Characterization of porous glasses: simulation models, adsorption isotherms, and the Brunauer- Emmett-Teller analysis method, Langmuir 14(8) (1998), pp. 2097-2111.
12. J.S. Beck, J.C. Vartuli, W.J. Roth, M.E. Leonowicz, C.T. Kresge, K.D. Schmitt, C.T.W. Chu, D.H. Olson, E.W. Sheppard, S.B. Mccullen, J.B. Higgins, and J.L. Schlenker, A new family of mesoporous molecular-sieves prepared with liquid-crystal templates, J. Am. Chem. Soc. 114(27) (1992), pp. 10834-10843.
13. G. Gerstberger and R. Anwander, Screening of rare earth metal grafted MCM-41 silica for asymmetric catalysis, Microporous Mesoporous Mater. 44 (2001), pp. 303-310.
14. K. Yamamoto, Y. Nohara, and T. Tatsumi, Synthesis and catalysis of Ti-MCM-41 materials with organic-inorganic hybrid network, Chem. Lett. 30 (2001), pp. 648-649.
15. T. Sano, K. Doi, H. Hagimoto, Z. Wang, T. Uozumi, and K. Soga, Adsorptive separation of methylalumoxane by mesoporous molecular sieve MCM-41, Chem. Commun. (1999), pp. 733-734.
16. C. Mondelli, M.A. Gonzalez, F. Albergamo, C. Carbajo, M.J. Torralvo, E. Enciso, F.J. Bermejo, R. Fernandez-Perea, C. Cabrillo, V. Leon, and M.L. Saboungi, Collective excitations in liquid D-2 confined within the mesoscopic pores of a MCM-41 molecular sieve, Phys. Rev. B 73 (2006), 094206.
17. S.H. Lee and P.J. Rossky, A comparison of the structure and dynamics of liquid water at hydrophobic and hydrophilic surfaces - a molecular-dynamics simulation study, J. Chem. Phys. 100(4) (1994), pp. 3334-3345.
18. A. Brodka and T.W. Zerda, Dynamics of liquid acetone: computer simulation, J. Chem. Phys. 104(16) (1996), pp. 6313-6318.
19. M. Rovere, M.A. Ricci, D. Vellati, and F. Bruni, A molecular dynamics simulation of water confined in a cylindrical SiO2 pore, J. Chem. Phys. 108(23) (1998), pp. 9859-9867.
20. P. Gallo, M. Rovere, M.A. Ricci, C. Hartnig, and E. Spohr, Evidence of glassy behaviour of water molecules in confined states, Phil. Mag. B, J. Phys. Condens. Matter Statis. Mech. Elect. Opt. Magn. Prop. 79(11-12) (1999), pp. 1923-1930.
21. E. Spohr, C. Hartnig, P. Gallo, and M. Rovere, Water in porous glasses a computer simulation study, J. Mol. Liq. 80(2-3) (1999), pp. 165-178.
22. P. Gallo and M. Rovere, Molecular dynamics study of the glass transition in confined water, J. Phys. 10(P7) (2000), pp. 203-206.
23. P. Gallo, M. Rovere, M.A. Ricci, C. Hartnig, and E. Spohr, Nonexponential kinetic behaviour of confined water, Europhys. Lett. 49(2) (2000), pp. 183-188.
24. P. Gallo, M. Rovere, and E. Spohr, Supercooled confined water and the mode coupling crossover temperature, Phys. Rev. Lett. 85(20) (2000), pp. 4317-4320.
25. P. Gallo, M. Rovere, and E. Spohr, Glass transition and layering effects in confined water: a computer simulation study, J. Chem. Phys. 113(24) (2000), pp. 11324-11335. (Pubitemid 32087622)
26. C. Hartnig, W. Witschel, E. Spohr, P. Gallo, A. Ricci, and M. Rovere, Modifications of the hydrogen bond network of liquid water in a cylindrical SiO2 pore, J. Mol. Liq. 85(1-2) (2000), pp. 127-137.
27. P. Gallo, M. Rapinesi, and M. Rovere, Confined water in the low hydration regime, J. Chem. Phys. 117(1) (2002), pp. 369-375.
28. P. Gallo, M.A. Ricci, and M. Rovere, Layer analysis of the structure of water confined in vycor glass, J. Chem. Phys. 116(1) (2002), pp. 342-346.
29. P. Gallo, M.A. Ricci, and M. Rovere, Supercooled confined water and the mode coupling scenario, Phys. A 304(1-2) (2002), pp. 53-58. (Pubitemid 34100214)
30. P. Gallo and M. Rovere, Anomalous dynamics of confined water at low hydration, J. Phys.: Condens. Matter 15(45) (2003), pp. 7625-7633.
31. M. Rovere and P. Gallo, Effects of confinement on static and dynamical properties of water, Eur. Phys. J. E 12(1) (2003), pp. 77-81.
32. M. Rovere and P. Gallo, Strong layering effects and anomalous dynamical behaviour in confined water at low hydration, J. Phys.: Condens. Matter 15(1) (2003), pp. S145-S150.
33. L. Liu, A. Faraone, C. Mou, C.W. Yen, and S.H. Chen, Slow dynamics of supercooled water confined in nanoporous silica materials, J. Phys.: Condens. Matter 16(45) (2004), pp. S5403-S5436.
34. N. Giovambattista, P.J. Rossky, and P.G. Debenedetti, Effect of pressure on the phase behavior and structure of water confined between nanoscale hydrophobic and hydrophilic plates, Phys. Rev. E 73 (2006), 041604-1-041604- 41614
35. A.H. Corbera, Towards biomedical applications of nanofluidics, MRes in Nanomaterials, Imperial College, London, 2003.
36. H.J.C. Berendsen, J.R. Grigera, and T.P. Straatsma, The missing term in effective pair potentials, J. Phys. Chem. 91(24) (1987), pp. 6269-6271.
37. Y.W. Tang and K.Y. Chan, The dot and line method: a long range correction to Coulomb interaction in a cylindrical pore, Mol. Simul. 30(1) (2004), pp. 63-70.
38. H.S. Lee and J. Rasaiah, Molecular dynamics simulation of ion mobility. 2. Alkali metal and halide ions using the SPC/E model for water at 258C, J. Phys. Chem. 100(4) (1996), pp. 1420-1425.
39. P. Mark and L. Nisson, Structure and dynamics of the TIP3P, SPC and SPC/E water models at 298 K, J. Phys. Chem. A 105(43) (2001), pp. 9954-9960.
40. W.S. Price, H. Ide, and Y. Arata, Self-diffusion of supercooled water to 238K using PGSE NMR diffusion measurements, J. Phys. Chem. A 103(4) (1999), pp. 448-450. (Pubitemid 129590573)
41. M.E. Parker and D.M. Heyes, Molecular dynamics of stretched water: local structure and spectral signatures, J. Chem. Phys. 108(21) (1998), pp. 9039-9049.
42. L.L. Huang, L.Z. Zhang, Q. Shao, J. Wang, L.H. Lu, X.H. Lu, S.Y. Jiang, and W.F. Shen, Molecular dynamics simulation study of the structural characteristics of water molecules confined in functionalized carbon nanotubes, J. Phys. Chem. B 110(51) (2006), pp. 25761-25768.
43. P. Raiteri, A. Laio, and M. Parrinello, Correlations among hydrogen bonds in liquid water, Phys. Rev. Lett. 93(8) (2004), 087801-1- 087801-87804