Related papers: From molten salts to room temperature ionic liquid…
We characterise the structural properties of the quasi-liquid layer (QLL) at two low-index ice surfaces in the presence of sodium chloride (Na$^+/$Cl$^-$) ions by molecular dynamics simulations. We find that the presence of a high surface…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
Two different preparation methods (liquid-quenching and evaporation) of chalcogenide glasses have been investigated by molecular dynamics simulations. Our particular aim was to determine how the structural changes occur due to the different…
In this paper, a theoretical journey from electronic to magneto-caloric effect has been shown through the magnetic properties of aluminium induced yttrium chromate. The ground state electronic band structure and density of states have been…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…
We report the first theoretical model for the alkali fluids which yields a liquid-vapor phase coexistence with the experimentally observed features and electrical conductivity estimates which are also in accord with observations. We have…
Near-room-temperature electronic transport of annealing induced semiconducting crystallites embedded within its amorphous counterpart is treated within the effective-medium approach. As such, the mixtures transport coefficients become…
This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics…
Chemically exfoliated nanoscale few-layer thin Li$_x$CoO$_2$ samples are studied as function of annealing at various temperatures, using transmission electron microscopy (TEM) and Electron Energy Loss Spectroscopies (EELS), probing the O-K,…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
Hypothesis: Ionic liquids have various applications in catalytic reaction environments. In those systems, their interaction with interfaces is key to their performance as a liquid phase. We hypothesize that the way a monolayer ionic liquid…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
Structural and dynamical properties of AsSe4 liquids have been studied by ab initio molecular dynamics simulations as a function of temperature. Calculated neutron structure factors are in good agreement with experimental data. Results show…
The tapped ions can be cooled close to their motional ground state, which is imperative in implementing quantum computation and quantum simulation. Here we demonstrate the capability of light-mediated chiral couplings between ions, which…
Imidazolium cations are promising for anion exchange membranes, and electrochemical applications and gas capture. They can be chemically modified in many ways including halogenation. Halogenation possibilities of the imidazole ring…
Electronic polarization and charge transfer effects play a crucial role in thermodynamic, structural and transport properties of room-temperature ionic liquids (RTILs). These non-additive interactions constitute a useful tool for tuning…
We investigate evolution of the intracluster medium (ICM), considering the relaxation process between the ions and electrons. According to the standard scenario of structure formation, ICM is heated by the shock in the accretion flow to the…
Fullerenes are known to be polarizable due to the strained carbon-carbon bonds and high surface curvature. Electronic polarization of fullerenes is of steady practical importance, since it leads to non-additive interactions and, therefore,…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
Three different models of AgI are studied by molecular dynamics simulations. The first one is the rigid ion model (RIM) with the effective pair potential of the Vashishta and Rahman form and the parameterization proposed by Shimojo and…