Junko Habasaki

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Molecular dynamics simulations have been performed to study the complex and heterogeneous dynamics of ions in ionic liquids. The dynamics of cations and anions in 1-ethyl-3-methyl imidazolium nitrate (EMIM-NO(3)) are characterized by van Hove functions and the corresponding intermediate scattering functions F(s)(k,t) and elucidated by the trajectories(More)
Molecular dynamics (MD) simulations have been performed to study the dynamics near the glass transition regime of molecular ions in ionic liquids. The glass transition temperature in the simulated 1-ethyl-3-methyl imidazolium nitrate (EMIM-NO(3)) system was determined by plotting density against temperatures. The dynamics at several temperatures in the(More)
Mixing effects have been investigated from molecular dynamics simulations at constant number of particles, volume, and temperature on the Kob-Andersen glass-forming Lennard-Jones atomic mixture A(x)B(1-x) for 0 < or = x < or = 1 compositions. Upon cooling, crystallization is observed for x < or = 0.5 and x > or = 0.9 compositions. The crystalline states can(More)
By now it is well established that the structural α-relaxation time, τ(α), of non-associated small molecular and polymeric glass-formers obey thermodynamic scaling. In other words, τ(α) is a function Φ of the product variable, ρ(γ)/T, where ρ is the density and T the temperature. The constant γ as well as the function, τ(α) = Φ(ρ(γ)/T), is material(More)
We present several characteristics of ionic motion in glassy ionic conductors brought out by time series analysis of molecular dynamics (MD) simulation data. Time series analysis of data obtained by MD simulation can provide crucial information to describe, understand and predict the dynamics in many systems. The data have been treated by the singular(More)
When more than two kinds of mobile ions are mixed in ionic conducting glasses and crystals, there is a non-linear decrease of the transport coefficients of either type of ion. This phenomenon is known as the mixed mobile ion effect or Mixed Alkali Effect (MAE), and remains an unsolved problem. We use molecular dynamics simulation to study the complex ion(More)
A multifractal analysis using singularity spectra [T.C. Halsey et al., Phys. Rev. A 33, 1141 (1986)] provides a general tool to study the temporal-spatial properties of particles in complex disordered materials such as ions in ionically conducting glasses and melts. Obtained by molecular-dynamics simulations, the accumulated positions of the particles(More)
Molecular dynamics simulations were performed to study the thermal properties of a supercooled liquid near the glass transition regime and of glasses in a one-component soft-core system with the pair potential φn(r) = ɛ(σ/r)(n), in which n = 12. The results are examined along a phase diagram, in which the compressibility factor defined by [Formula: see(More)
Molecular dynamics simulations have been performed to study the structures along the pressure-volume diagram of network-glasses and melts exemplified by the lithium disilicate system. Experimentally, densification of the disilicate glass by elevated pressure is known and this feature is reasonably reproduced by the simulations. During the process of(More)
Dynamical heterogeneity is a key feature to characterize both acceleration and slowing down of the dynamics in interacting disordered materials. In the present work, the heterogeneous ion dynamics in both ionically conducting glass and in room temperature ionic liquids are characterized by the combination of the concepts of Lévy distribution and(More)