Dynamics of hydrogen-bonded water networks under high pressure: Neutron scattering and computer simulation

• Published in: High pressure research Vol. 17; no. 3-6; pp. 273 - 280
• Main Authors: Malenkov, G. G., Zheligovskaya, E. A., Averkiev, A. A., Natkaniec, I., Smironov, L. S., Bobrowicz-Sarga, L., Bragin, S. I.
• Format: Journal Article
• Language: English
• Published: Taylor & Francis Group 01.08.2000
• Subjects: Computer simulation; High-pressure ice polymorphs; Inelastic neutron scattering
• ISSN: 0895-7959; 1477-2299
• DOI: 10.1080/08957950008245915

Molecular dynamics simulation of proton-ordered high pressure ice modifications II and IX was performed. Dynamics of both isotope varieties, H 2 O and D 2 O, 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.