US EPA

1529679 

Journal Article 

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

Ribeiro, MC 

2012 

Yes 

Journal of Chemical Physics
ISSN: 0021-9606
EISSN: 1089-7690 

137 

10 

104510 

English 

22979877 

10.1063/1.4751548 

WOS:000309100400037 

Time correlation functions of current fluctuations were calculated by molecular dynamics (MD) simulations in order to investigate sound waves of high wavevectors in the glass-forming liquid Ca(NO(3))(2)·4H(2)O. Dispersion curves, ω(k), were obtained for longitudinal (LA) and transverse acoustic (TA) modes, and also for longitudinal optic (LO) modes. Spectra of LA modes calculated by MD simulations were modeled by a viscoelastic model within the memory function framework. The viscoelastic model is used to rationalize the change of slope taking place at k ~ 0.3 Å(-1) in the ω(k) curve of acoustic modes. For still larger wavevectors, mixing of acoustic and optic modes is observed. Partial time correlation functions of longitudinal mass currents were calculated separately for the ions and the water molecules. The wavevector dependence of excitation energies of the corresponding partial LA modes indicates the coexistence of a relatively stiff subsystem made of cations and anions, and a softer subsystem made of water molecules.