Related papers: Structure, hydrogen bond dynamics and phase transi…
Aqueous radiation chemistry emerges through ultrafast proton transfer and ion-radical formation with unexplored energy-redistribution dynamics steering the subsequent reactions. We performed time-resolved disruptive probing on pure water…
The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron…
Four scenarios have been proposed for the low--temperature phase behavior of liquid water, each predicting different thermodynamics. The physical mechanism which leads to each is debated. Moreover, it is still unclear which of the scenarios…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
We report a detailed computational study by Brownian Dynamics simulations of the structure and dynamics of a liquid of patchy particles which develops an amorphous tetrahedral network upon decreasing temperature. The highly directional…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
Phase change materials are exploited in non-volatile electronic memories and photonic devices that rely on a fast and reversible transformation between the amorphous and crystalline phase upon heating. The recrystallization of the amorphous…
We present 1X2V continuum Vlasov-Maxwell simulations of interpenetrating plasma beams with mobile ions. While the early-time evolution is similar to the stationary-ion case, the late-time dynamics are dominated by the ion-Weibel…
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the performance of these devices, which are often operated at…
Room temperature ionic liquids (ILs) at solid surfaces have been recognized for their significant interfacial properties in electrochemical and electronic devices. To ascertain the interface effects, we investigate dynamical and structural…
It is well known that the Solar System is presently moving through a partially ionized local interstellar medium. This gives rise to a counter-flow situation requiring a consistent description of behaviour of the two fluids -- ions and…
Bulk properties of ionic liquid crystals are investigated using density functional theory. The liquid crystal molecules are represented by ellipsoidal particles with charges located in their center or at their tails. Attractive interactions…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
The increasing number of experimental observations on highly concentrated electrolytes and ionic liquids show qualitative features that are distinct from dilute or moderately concentrated electrolytes, such as self-assembly, multiple-time…
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
Molecular dynamics simulations are utilized to study the microwave heating of methane hydrate by the five-body rotation coordinate system with the TIP5P-Ewald model. The structure I of methane hydrate is constructed, and the ice and free…
The ionic-liquid-gating technique can be applied to the search for novel physical phenomena at low temperatures because of its wide controllability of the charge carrier density. Ionic-liquid gated field-effect transistors are often fragile…
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…
We study dynamical phase transitions in a model supercooled liquid. These transitions occur in ensembles of trajectories that are biased towards low (or high) dynamical activity. We compare two different measures of activity that were…
We present the results of large-scale numerical simulations of the mobility of a two-dimensional electron liquid on the helium surface in the presence of a one-dimensional periodic potential. Even where the potential is much weaker than the…