|
| << vorige | volgende >> |
Tijdschrift beschrijving
Alle jaargangen van het bijbehorende tijdschrift
Alle afleveringen van het bijbehorende jaargang
Alle artikelen van de bijbehorende aflevering
Details van artikel 6 van 29 gevonden artikelen
| Titel: |
Dynamics of hydrogen-bonded water networks under high pressure: Neutron scattering and computer simulation |
| Auteur: |
Malenkov, G. G. Zheligovskaya, E. A. Averkiev, A. A. Natkaniec, I. Smironov, L. S. Bobrowicz-Sarga, L. Bragin, S. I. |
| Verschenen in: |
High pressure research |
| Paginering: | Jaargang 17 (2000) nr. 3-6 pagina's 273-280 |
| Jaar: |
2000-08-01 |
| Inhoud: |
Molecular dynamics simulation of proton-ordered high pressure ice modifications II and IX was performed. Dynamics of both isotope varieties, H2O and D2O, was simulated. Rectangular simulation box of ice II contained 576 and that of ice IX 768 molecules. The average kinetic energy corresponded to 82 and 201 K for ice II and to 87 and 203 K for ice IX. One-phonon densities of states were calculated via Fourier transformation of velocity autocorrelation functions and compared with those found experimentally from inelastic incoherent neutron scattering. This characteristic was calculated for all the molecules, as well as for the molecules of a particular crystallographic type. Both simulated ice modifications contain molecules of two different structural types. Dynamic characteristics of molecules of different types are slightly different. Splitting of the librational peak at about 60-70meV observed in the ice II experimental spectrum is mainly due to such difference. In the case of ice II simulated spectra reproduce experimental ones quite reasonably in the whole range of energies, while in the case of ice IX agreement with the experiment is worse. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 6 van 29 gevonden artikelen
| << vorige | volgende >> |