Computer simulation study of collective dynamics in the glass former Ca(NO3)2·4H2O.

摘要: Time correlation functions of current fluctuations were calculated by molecular dynamics (MD) simulations in order to investigate sound waves high wavevectors the glass-forming liquid Ca(NO3)2·4H2O. Dispersion curves, ω(k), obtained for longitudinal (LA) and transverse acoustic (TA) modes, also optic (LO) modes. Spectra LA modes MD modeled a viscoelastic model within memory function framework. The is used rationalize change slope taking place at k ∼ 0.3 A−1 ω(k) curve For still larger wavevectors, mixing observed. Partial time mass currents separately ions water molecules. wavevector dependence excitation energies corresponding partial indicates coexistence relatively stiff subsystem made cations anions, softer m...