Collective properties of water confined in carbon nanotubes: A computer simulation study.
The collective properties of water confined in the (10,10), (8,8) and (6,6) carbon nanotubes are studied by analysing the longitudinal-current autocorrelation function, calculated from computer-simulated trajectories. The corresponding spectra clearly show the presence of two excitations, but their behaviour is quite different from that observed in the case of bulk water. Instead of the strong positive dispersion of the hydrodynamic sound mode characteristic of bulk water (the fast-sound phenomenon), the sound dispersion relation of confined water is observed to flatten into a non-propagating mode, while a second excitation appears at a higher frequency. This behaviour is analysed in terms of the localized oscillation modes of the hydrogen-bond network.
Garberoglio
G
G
CNISM and Dipartimento di Fisica dell'Università di Trento, Italy. garberog@science.unitn.it
D003198:Computer Simulation; D004058:Diffusion; D006860:Hydrogen Bonding; D008956:Models, Chemical; D009010:Monte Carlo Method; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013057:Spectrum Analysis; D014867:Water / Q000737:chemistry*
D037742:Nanotubes, Carbon; D014867:Water