TY - GEN
T1 - On The Water Dynamics inside Carbon Nanotubes
T2 - Proceedings of the 6th International Conference on Theoretical and Applied Nanoscience and Nanotechnology, TANN 2022
AU - Hassan, J.
AU - Chatzichristos, A.
AU - Gkoura,
AU - Papavassiliou, G.
N1 - Publisher Copyright:
© 2022, Avestia Publishing. All rights reserved.
PY - 2022
Y1 - 2022
N2 - Several theoretical studies using molecular dynamics MD simulations showed an enhancement of water dynamics inside hydrophobic channels and reported a peak of the liquid self-diffusion coefficient at certain carbon nanotube sizes. However, experimental confirmation of this size-dependent liquid-dynamics was so far lacking. Here, we report two-dimensional NMR spectroscopy diffusion–relaxation 2D D-T2, relaxation-relaxation 2D T1-T2 measurements as well as MD simulations of water in carbon nanotubes (CNTs) of different diameters (1.1 nm to 6nm) in the temperature range of 305-265 K. These NMR methods provide unique ways to distinguish water in the interior of CNTs from bulk water and water adsorbed on the external surface of the CNTs. Experiments show that water inside CNTs is further resolved into two components with different diffusion coefficient (D) values; water in proximity with the CNT walls, and water along the CNT axis. We were able to confirm experimentally, for the first time, a favorable diameter range in which maximum water dynamics occur as predicted by MD simulation works.
AB - Several theoretical studies using molecular dynamics MD simulations showed an enhancement of water dynamics inside hydrophobic channels and reported a peak of the liquid self-diffusion coefficient at certain carbon nanotube sizes. However, experimental confirmation of this size-dependent liquid-dynamics was so far lacking. Here, we report two-dimensional NMR spectroscopy diffusion–relaxation 2D D-T2, relaxation-relaxation 2D T1-T2 measurements as well as MD simulations of water in carbon nanotubes (CNTs) of different diameters (1.1 nm to 6nm) in the temperature range of 305-265 K. These NMR methods provide unique ways to distinguish water in the interior of CNTs from bulk water and water adsorbed on the external surface of the CNTs. Experiments show that water inside CNTs is further resolved into two components with different diffusion coefficient (D) values; water in proximity with the CNT walls, and water along the CNT axis. We were able to confirm experimentally, for the first time, a favorable diameter range in which maximum water dynamics occur as predicted by MD simulation works.
UR - https://www.scopus.com/pages/publications/85173051181
U2 - 10.11159/tann22.135
DO - 10.11159/tann22.135
M3 - Conference contribution
AN - SCOPUS:85173051181
SN - 9781990800030
T3 - Proceedings of the International Conference of Theoretical and Applied Nanoscience and Nanotechnology
BT - Proceedings of the 6th International Conference on Theoretical and Applied Nanoscience and Nanotechnology, TANN 2022
Y2 - 2 June 2022 through 4 June 2022
ER -