Computer simulation study of thermodynamic scaling of dynamics of 2Ca(NO3)2·3KNO3.

摘要: Molecular dynamics (MD) simulations of the glass-former 2Ca(NO3)2·3KNO3, CKN, were performed as a function temperature at pressures 0.1 MPa, 0.5 GPa, 1.0 and 2.0 GPa. Diffusion coefficient, relaxation time intermediate scattering function, anion reorientational obtained densitiy ρ. These dynamical properties CKN scale ργ/T with common value γ = 1.8 ± 0.1. The scaling parameter is consistent exponent repulsive part an effective intermolecular potential for repulsion between atoms shortest distance in equilibrium structure liquid Ca2+, oxygen NO3−. Correlation energy virial obeyed short-range terms but not whole including coulombic interactions. Decoupling diffusion coefficient from take place given value, i.e., breakdown Stokes-Einstein a...