Single-particle and collective dynamics of methanol confined in carbon nanotubes: A computer simulation study

Journal of Physics Condensed Matter

Volumn 22, Issue 41, 2010, Pages

  Garberoglio, Giovanni ^a  

^a UNIVERSITY OF TRENTO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BULK PHASE; COLLECTIVE DYNAMICS; COLLECTIVE PROPERTIES; CYLINDRICAL GEOMETRY; DYNAMICAL PROPERTIES; HYDROGEN BONDED NETWORK; NANOTUBE RADII; PAIR DISTRIBUTION FUNCTIONS; SINGLE-PARTICLE; STRONG INTERACTION;

COMPUTATIONAL METHODS; COMPUTER SIMULATION; CYLINDERS (SHAPES); DISTRIBUTION FUNCTIONS; METHANOL;

CARBON NANOTUBES;

EID: 78249269519     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/41/415104     Document Type: Article

References (75)

1. Rovere M, Ricci M A, Vellati D and Bruni F 1998 A molecular dynamics simulation of water confined in a cylindrical SiO pore J. Chem. Phys. 108 9859
2. Gallo P and Rovere M 2003 Anomalous dynamics of confined water J. Phys.: Condens. Matter 15 7625-33
3. Rovere M and Gallo P 2003 Effects of confinement on static and dynamical properties of water Eur. Phys. J. E 12 77
4. Mart́i J, Nagy G, Gordillo M C and Gùardia E 2006 Molecular simulation of liquid water confined inside graphite channels: thermodynamics and structural properties J. Chem. Phys. 124 094703
5. Gallo P and Rovere M 2007 Structural properties and liquid spinodal of water confined in a hydrophobic environment Phys. Rev. E 76 061202
6. Tomb́acz E, Hajd̀u A, Ilĺes E, Ĺaszĺo K, Garberoglio G and Jedlovszky P 2009 Water in contact with magnetite nanoparticles, as seen from experiments and computer simulations Langmuir 25 13007
7. SaengerW 1987 Structure and dynamics of water surrounding biomolecules Ann. Rev. Biophys. Chem. 16 93
8. Bagchi B 2005 Water dynamics in the hydration layer around proteins and micelles Chem. Rev. 105 3197
9. Swenson J, Jansson H and Bergman R 2006 Relaxation processes in supercooled confined water and implications for protein dynamics Phys. Rev. Lett. 96 247802
10. Garberoglio G, Sega M and Vallauri R 2007 Inhomogeneity effects on the structure and dynamics of water at the surface of a membrane: a computer simulation study J. Chem. Phys. 126 125103
11. Wang Q and Johnson J K 1999 Molecular simulation of hydrogen adsorption in single-walled carbon nanotubes and idealized carbon slit pores J. Chem. Phys. 110 577
12. Cheng H M, Yang Q H and Liu C 2001 Hydrogen storage in carbon nanotubes Carbon 39 1447-54
13. Hirscher M, Becher M, Haluska M, Quintel A, Skakalova V, Choi Y M, Dettlaff-Weglikowska U, Roth S, Stepanek I, Bernier P, Leonhardt A and Fink J 2002 Hydrogen storage in carbon nanostructures J. Alloys Compounds 330-332 654
14. Garberoglio G and Vallauri R 2003 Single particle dynamics of molecular hydrogen in carbon nanotubes Phys. Lett. A 316 407-12
15. Garberoglio G and Vallauri R 2005 Space-dependent diffusion of hydrogen in carbon nanotubes J. Mol. Liq. 117 43-7
16. LaBrosseM R, Shi W and Johnson J K 2008 Adsorption of gases in carbon nanotubes: are defect interstitial sites important? Langmuir 24 9430
17. LaBrosseM R and Johnson K J 2010 Defect and nondefect interstitial channel availability in carbon nanotube bundles: comparison of modeling with experiments J. Phys. Chem. C 114 7602
18. Hummer G, Rasaiah J C and Noworyta J P 2001 Water conduction through the hydrophobic channel of a carbon nanotube Nature 414 188
19. Kolesnikov A I, Zanotti J-M, Loong C-K, Thiyagarajan P, Moravsky A P, Loutfy R O and Burnham C J 2004 Anomalously soft dynamics of water in a nanotube: a revelation of nanoscale confinement Phys. Rev. Lett. 93 035503
20. Mamontov E, Burnham C J, Chen S-H, Moravsky A P, Loong C-K, de Souza N R and Kolesnikov A I 2006 Dynamics of water confined in single-and double-wall carbon nanotubes J. Chem. Phys. 124 194703
21. Chu X-Q, Kolesnikov A I, Moravsky A P, Garcia-Sakai V and Chen S-H 2007 Observation of a dynamic crossover in water confined in double-wall carbon nanotubes Phys. Rev. E 76 021505
22. Cambŕe S, Schoeters B, Luyckx S, Goovaerts E and WenseleersW 2010 Experimental observation of single-file water filling of thin single-wall carbon nanotubes down to chiral index (5, 3) Phys. Rev. Lett. 104 207401
23. Gordillo M C and Mart́i J 2000 Hydrogen bond structure of liquid water confined in nanotubes Chem. Phys. Lett. 329 341
24. Mart́i J and Gordillo M C 2001 Temperature effects on the static and dynamic properties of liquid water inside nanotubes Phys. Rev. E 64 021504
25. Mart́i J and Gordillo M C 2001 Time-dependent properties of liquid water isotopes adsorbed in carbon nanotubes J. Chem. Phys. 114 10486-92
26. Yingchun L and Qi W 2005 Transport behavior of water confined in carbon nanotubes Phys. Rev. B 72 085420
27. Striolo A 2006 The mechanism of water diffusion in narrow carbon nanotubes Nano Lett. 6 633
28. Alexiadis A and Kassinos S 2008 Molecular simulation of water in carbon nanotubes Chem. Rev. 108 5014
29. Ruocco G and Sette F 2008 The history of the 'fast sound' in liquid water Condens. Matter Phys. 11 29
30. Ricci M A, Rocca D, Ruocco G and Vallauri R 1989 Theoretical and computer-simulation study of the density fluctuations in liquid water Phys. Rev. A 40 7226
31. Balucani U, Ruocco G, Sampoli M, Torcini A and Vallauri R 1993 Evolution from ordinary to fast sound in water at room temperature Chem. Phys. Lett. 209 408
32. Balucani U, Ruocco G, Torcini A and Vallauri R 1993 Fast sound in liquid water Phys. Rev. E 47 1677
33. Sciortino F and Sastry S 1994 Sound propagation in liquid water: the puzzle continues J. Chem. Phys. 100 3881
34. Sette F, Ruocco G, Krisch M, Masciovecchio C, Verbeni R and Bergmann U 1996 Transition from normal to fast sound in liquid water Phys. Rev. Lett. 77 83
35. Sastry S, Sciortino F and Stanley H E 1991 Collective excitations in liquid water at low frequency and large wavevector J. Chem. Phys. 95 7775
36. Balucani U, Brodholt J P and Vallauri R 1996 Dynamical properties of liquid water J. Phys.: Condens. Matter 8 9269
37. Sutmann G and Vallauri R 1998 Hydrogen bonded clusters in the liquid phase: I. Analysis of the velocity correlation function of water triplets J. Phys.: Condens. Matter 10 9231
38. Garberoglio G, Vallauri R and Sutmann G 2002 Instantaneous normal mode analysis of correlated cluster motions in hydrogen bonded liquids J. Chem. Phys. 117 3278
39. Garberoglio G 2010 Collective properties of water confined in carbon nanotubes: a computer simulation study Eur. Phys. J. E 31 73-80
40. Petrillo C, Sacchetti F, Dorner B and Suck J-B 2000 High-resolution neutron scattering measurement of the dynamics structure factor of heavy water Phys. Rev. E 62 3611
41. Sacchetti F, Suck J-B, Petrillo C and Dorner B 2004 Brillouin neutron scattering in heavy water: evidence for two-mode collective dynamics Phys. Rev. E 69 061203
42. Bermejo F J, Batallan F, Enciso E, Garcia-HernandezM, Alonso J and Martinez J L 1990 Coherent inelastic neutron scattering response from liquid methanol Europhys. Lett. 12 129
43. Bermejo F J, Batallan F, Martinez J L, Garcia-HernandezM and Enciso E 1990 Collective excitations in liquid methanol studied by coherent inelastic neutron scattering J. Phys.: Condens. Matter 2 6659
44. Bermejo F J, Ramirez R, Martinez J L, Prieto C, Batallan F and Garcia-HernandezM 1991 Hypersonic relaxation in liquid methanol J. Phys.: Condens. Matter 3 569
45. Yoshida K, Yamamoto N, Hosokawa S, Baron A Q R and Yamaguchi T 2007 Collective dynamics of sub-and supercritical methanol by inelastic X-ray scattering Chem. Phys. Lett. 440 210
46. Haughney M, FerrarioM and McDonald I R 1987 Molecular-dynamics simulation of liquid methanol J. Phys. Chem. 91 4934
47. Alonso J, Bermejo F J, Garćia-HerńandezM, Mart́inez J L, Howells W S and Criado A 1992 Collective excitations in liquid methanol: a comparison of molecular, lattice-dynamics, and neutron-scattering results J. Chem. Phys. 96 7696
48. Alonso J, Bermejo F J, Garćia-HerńandezM, Mart́inez J L, Howells W S and Criado A 1992 Collective excitations in a molecular classical liquid Phys. Lett. A 172 177-83
49. Garberoglio G and Vallauri R 2001 Instantaneous normal mode analysis of liquid methanol J. Chem. Phys. 115 395
50. Morineau D, Gúegan R, Xia Y and Alba-Simionesco C 2004 Structure of liquid and glassy methanol confined in cylindrical pores J. Chem. Phys. 121 1466-73
51. Gúegan R, Morineau D and Alba-Simionesco C 2005 Interfacial structure of an H-bonding liquid confined into silica nanopore with surface silanols Chem. Phys. 317 236-44
52. Zheng J, Lennon E M, Tsao H K, Sheng Y J and Jiang S 2005 Transport of a liquid water and methanol mixture through carbon nanotubes under a chemical potential gradient J. Chem. Phys. 122 214702
53. Banys J, Kinka M, Meskauskas A, Sobiestianskas R, V̈olkel G, B̈ohlmann W, Hartmann M and P̈oppl A 2007 Effect of confinement on the dynamics of methanol Ferroelectrics 346 173-80
54. Chaban V V and Kalugin O N 2009 Structure and dynamics in methanol and its lithium ion solution confined by carbon nanotubes J. Mol. Liq. 145 145-51
55. Steele W A 1978 The interaction of rare gas atoms with graphitized carbon black J. Phys. Chem. 82 817-21
56. JorgensenW L, Maxwell D S and Tirado-Rives J 1996 Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids J. Am. Chem. Soc. 118 11225
57. van Leeuwen M E and Smit B 1995 Molecular simulation of the vapor-liquid coexistence curve of methanol J. Phys. Chem. 99 1831
58. Mayo S L, Olafson B D and GoddardW A III 1990 DREIDING: a generic force field for molecular simulations J. Phys. Chem. 94 8897
59. Walther J H, Jaffe R, Halicioglu T and Koumoutsakos P 2001 Carbon nanotubes in water: structural characteristics and energetics J. Phys. Chem. B 105 9980
60. Hess B, Kutzner C, van der Spoel D and Lindahl E 2008 Gromacs 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 435-47
61. Levitt D G 1973 Dynamics of a single-file pore: non-Fickian behavior Phys. Rev. A 8 3050
62. Hahn K and Karger J 1998 Deviations from the normal time regime of single-file diffusion J. Phys. Chem. B 102 5766
63. Liu Y-C, Moore J D, Roussel T J and Gubbins K E 2010 Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles Phys. Chem. Chem. Phys. 12 6632
64. Liu Y-C, Moore J D, Chen Q, Roussel T J, Wang Q and Gubbins K E 2009 Crossover from single-file to Fickian diffusion in carbon nanotubes and nanotube bundles: pure components and mixtures diffusion-fundamentals.org 11 14
65. Mukherjee B, Maiti P K, Dasgupta C and Sood A K 2007 Strong correlations and Fickian water diffusion in narrow carbon nanotubes J. Chem. Phys. 126 124704
66. Liu Y, Wang Q, Wu T and Zhang L 2005 Fluid structure and transport properties of water inside carbon nanotubes J. Chem. Phys. 123 234701
67. Liu Y-C, Shen J-W, Gubbins K E, Moore J D, Wu T and Wang Q 2008 Diffusion dynamics of water controlled by topology of potential energy surface inside carbon nanotubes Phys. Rev. B 77 125438
68. Sampoli M, Ruocco G and Sette F 1997 Mixing of longitudinal and transverse dynamics in liquid water Phys. Rev. Lett. 79 1678
69. Pontecorvo E, Krisch M, Cunsono A, Monaco G, Mermet A, Verbeni R, Sette F and Ruocco G 2005 High-frequency longitudinal and transverse dynamics in water Phys. Rev. E 71 011501
70. Sette F, Ruocco G, Krisch M, Bergmann U, Masciovecchio C, Mazzacurati V, Signorelli G and Verbeni R 1995 Collective dynamics in water by high energy resolution inelastic X-ray scattering Phys. Rev. Lett. 75 850
71. Leroy F, Rousseau B and Fuchs A H 2004 Self-diffusion of n-alkanes in silicalite using molecular dynamics simulation: a comparison between rigid and flexible frameworks Phys. Chem. Chem. Phys. 6 775
72. Jakobtorweihen S, Verbeek M G, Lowe C P, Keil F J and Smit B 2005 Understanding the loading dependence of self-diffusion in carbon nanotubes Phys. Rev. Lett. 95 044501
73. Chen H, Johnson J K and Sholl D S 2006 Transport diffusion of gases is rapid in flexible carbon nanotubes J. Phys. Chem. B 110 1971
74. Gordillo M C and Mart́i J 2010 Effect of surface roughness on the static and dynamic properties of water adsorbed on graphene J. Phys. Chem. B 114 4583
75. Malaspina D C, Schulz E P, Alarćon L M, FrecheroM A and Appignanesi G A 2010 Structural and dynamical aspects of water in contact with a hydrophobic surface Eur. Phys. J. E 32 35