Dynamics of water confined in single- and double-wall carbon nanotubes

E. Mamontov; C. J. Burnham; S. H. Chen; A. P. Moravsky; C. K. Loong; N. R. De Souza; A. I. Kolesnikov

doi:10.1063/1.2194020

Dynamics of water confined in single- and double-wall carbon nanotubes

E. Mamontov, C. J. Burnham, S. H. Chen, A. P. Moravsky, C. K. Loong, N. R. De Souza, A. I. Kolesnikov

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128 Scopus citations

Abstract

Using high-resolution quasielastic neutron scattering, we investigated the temperature dependence of single-particle dynamics of water confined in single- and double-wall carbon nanotubes with the inner diameters of 14±1 and 16±3 Å, respectively. The temperature dependence of the alpha relaxation time for water in the 14 Å nanotubes measured on cooling down from 260 to 190 K exhibits a crossover at 218 K from a Vogel-Fulcher-Tammann law behavior to an Arrhenius law behavior, indicating a fragile-to-strong dynamic transition in the confined water. This transition may be associated with a structural transition from a high-temperature, low-density (<1.02 g cm3) liquid to a low-temperature, high-density (1.14 g cm3) liquid found in molecular dynamics simulation at about 200 K. However, no such dynamic transition in the investigated temperature range of 240-195 K was detected for water in the 16 Å nanotubes. In the latter case, the dynamics of water simply follows a Vogel-Fulcher-Tammann law. This suggests that the fragile-to-strong crossover for water in the 16 Å nanotubes may be shifted to a lower temperature.

Original language	English
Article number	194703
Journal	Journal of Chemical Physics
Volume	124
Issue number	19
DOIs	https://doi.org/10.1063/1.2194020
State	Published - May 21 2006
Externally published	Yes

Funding

The authors are thankful to D. Neumann and V. Garcia Sakai for critical reading of the manuscript. Utilization of the DAVE package for the data analysis is acknowledged. This work utilized NIST neutron facilities supported in part by the National Science Foundation under Agreement No. DMR-0086210. The work performed at the Intense Pulsed Neutron Source was supported by the Office of Basic Energy Sciences, Division of Materials Science, U.S. Department of Energy under Contract No. W-31-109-ENG-38. One of the authors (C.J.B.) is thankful for a Grant from Argonne Theory Institute for his stay at the IPNS. The MD calculations were performed with a grant of time on the Argonne National Laboratory Jazz computer. C. J. B. is also thankful for the support by the Department of Energy, Office of Basic Energy Sciences under Contract No. DE-FG02-03ER46078.

Funders	Funder number
National Science Foundation	DMR-0086210
U.S. Department of Energy	DE-FG02-03ER46078, W-31-109-ENG-38
Basic Energy Sciences
Division of Materials Sciences and Engineering

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title = "Dynamics of water confined in single- and double-wall carbon nanotubes",

abstract = "Using high-resolution quasielastic neutron scattering, we investigated the temperature dependence of single-particle dynamics of water confined in single- and double-wall carbon nanotubes with the inner diameters of 14±1 and 16±3 {\AA}, respectively. The temperature dependence of the alpha relaxation time for water in the 14 {\AA} nanotubes measured on cooling down from 260 to 190 K exhibits a crossover at 218 K from a Vogel-Fulcher-Tammann law behavior to an Arrhenius law behavior, indicating a fragile-to-strong dynamic transition in the confined water. This transition may be associated with a structural transition from a high-temperature, low-density (<1.02 g cm3) liquid to a low-temperature, high-density (1.14 g cm3) liquid found in molecular dynamics simulation at about 200 K. However, no such dynamic transition in the investigated temperature range of 240-195 K was detected for water in the 16 {\AA} nanotubes. In the latter case, the dynamics of water simply follows a Vogel-Fulcher-Tammann law. This suggests that the fragile-to-strong crossover for water in the 16 {\AA} nanotubes may be shifted to a lower temperature.",

author = "E. Mamontov and Burnham, {C. J.} and Chen, {S. H.} and Moravsky, {A. P.} and Loong, {C. K.} and {De Souza}, {N. R.} and Kolesnikov, {A. I.}",

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AU - Chen, S. H.

AU - Moravsky, A. P.

AU - Loong, C. K.

AU - De Souza, N. R.

AU - Kolesnikov, A. I.

PY - 2006/5/21

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AB - Using high-resolution quasielastic neutron scattering, we investigated the temperature dependence of single-particle dynamics of water confined in single- and double-wall carbon nanotubes with the inner diameters of 14±1 and 16±3 Å, respectively. The temperature dependence of the alpha relaxation time for water in the 14 Å nanotubes measured on cooling down from 260 to 190 K exhibits a crossover at 218 K from a Vogel-Fulcher-Tammann law behavior to an Arrhenius law behavior, indicating a fragile-to-strong dynamic transition in the confined water. This transition may be associated with a structural transition from a high-temperature, low-density (<1.02 g cm3) liquid to a low-temperature, high-density (1.14 g cm3) liquid found in molecular dynamics simulation at about 200 K. However, no such dynamic transition in the investigated temperature range of 240-195 K was detected for water in the 16 Å nanotubes. In the latter case, the dynamics of water simply follows a Vogel-Fulcher-Tammann law. This suggests that the fragile-to-strong crossover for water in the 16 Å nanotubes may be shifted to a lower temperature.

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Dynamics of water confined in single- and double-wall carbon nanotubes

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