Related papers: Complex ion formation in liquid Ag-Se alloys
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
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 investigate the gel formation from the equilibrium sol phase in a simple model that has the characteristics of (colloidal) gel-forming systems at a finite temperature. At low volume fraction and low temperatures, particles are linked by…
Combining an electronic theory with molecular dynamics simulations we present results for the ultrafast structural changes in small clusters. We determine the time scale for the change from the linear to a triangular structure after the…
Next investigations in our program of transition from the He atom to the complex atoms description have been presented. The method of interacting configurations in the complex number representation is under consideration. The spectroscopic…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties of liquid iron under Earth's core…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Exploring the molecular fragmentation dynamics induced by low-energy electrons offers compelling insights into the complex interplay between the projectile and target. In this study, we investigate the phenomenon of dissociative electron…
Simulation (molecular dynamics and Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]) and diffraction (x-ray and neutron) studies on nitromethane are compared aiming at the determination of the liquid structure. Beyond that, the…
The synthesis of xAgI(1-x)[Ag2O.B2O3] amorphous superionic conductors is done via mechanochemical synthesis route (for x = 0.5 and 0.7). Ionic conductivities of 3 mOhm-1cm-1 for x = 0.5 sample and 5mOhm-1cm-1 for x = 0.7 sample at room…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
We present a coupled mechanistic approach that elucidates the intricate interplay between stress and electrochemistry, enabling the prediction of the onset of instabilities in Li-metal anodes and the solid electrolyte interphase (SEI) in…
It has recently been shown that identical, isotropic particles can form complex crystals and quasicrystals. In order to understand the relation between the particle interaction and the structure, which it stabilizes, the phase behavior of a…
Hybrid Monte Carlo (MC)/molecular dynamics (MD) simulations are conducted to study the microstructures of nanocrystalline (nc) Cu/Ag alloys with various Ag concentrations. When the Ag concentration is below 50 Ag atoms/nm!, an increase in…
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long lasting…
We present an extensive computer simulation study of structure formation in amphiphilic block copolymer solutions after a quench from a homogeneous state. By using a mesoscopic field-based simulation method, we are able to access time…
Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the…
The results are reported of the molecular dynamics simulations of the coherent static structure factor of molten AgI at 923 K using a polarizable ion model. This model is based on a rigid ion potential, to which the many body interactions…
We investigate the defect structures forming around two nanoparticles in a Gay-Berne nematic liquid crystal using molecular simulations. For small separations, disclinations entangle both particles forming the figure of eight, the figure of…