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

Malenkov, G.G.; Zheligovskaya, E.A.; Averkiev, A.A.; NaNatkaniec, I.; Smirnov, L.S.; Bobrowicz-Sarga, L.; Bragin, S.I.

Авторы: Malenkov G.G., Zheligovskaya E.A., Averkiev A.A., NaNatkaniec I., Smirnov L.S., Bobrowicz-Sarga L., Bragin S.I.
Журнал: High Pressure Research
Том: 17
Номер: 3-6
Год издания: 2000
Издательство: Taylor & Francis
Местоположение издательства: United Kingdom
Первая страница: 273
Последняя страница: 280
Аннотация: Molecular dynamics simulation of proton-ordered high pressure ice modifications I1 and IX was performed. Dynamics of both isotope varieties, HzO and DzO, was simulated. Rectangular simulation box of ice I1 contained 576 and that of ice IX 768 molecules. The average kinetic energy corresponded to 82 and 201 K for ice I1 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 I1 experimental spectrum is mainly due to such difference. In the case of ice I1 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
Добавил в систему: Маленков Георгий Георгиевич

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Dynamics of hydrogen-bonded water networks under high pressure: neutron scattering and computer simulationстатья

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