Related papers: Complex ion formation in liquid Ag-Se alloys
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique,…
In this paper, we present models of Ge-Se glasses heavily doped with Ag obtained from {\it ab initio} simulation and study the dynamics of the network with an emphasis on the motion of Ag$^+$ ions. The models are analyzed with partial pair…
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…
Oxidization of a dilute Si(Ge) alloy is modeled using an original protocol based on molecular dynamics simulation and rules for the oxygen insertions. These rules, deduced from ab-initio calculations, favor the formation of SiO_2 against…
In the upcoming process to overcome the limitations of the standard von Neumann architecture, synaptic electronics is gaining a primary role for the development of in-memory computing. In this field, Ge-based compounds have been proposed as…
Using an artificial neural-network machine learning interatomic potential, we have performed molecular dynamics simulations to study the structure and dynamics of Fe90Si3O7 liquid close to the Earth's liquid core conditions. The simulation…
Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…
We employed ab-initio molecular dynamics to directly simulate the effects of Ag alloying ($\sim5%$ Ag concentration) on the phase change properties of Ge$_{2}$Sb$_{2}$Te$_{5}$. The short range order is preserved, whereas a slight…
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of…
Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
Molecular ions formed in cold hybrid ion-atom experiments may find interesting applications ranging from precision measurements to controlled chemical reactions. Here, we investigate electronic structure of the Sr$_2^+$ molecular ion, which…
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…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…