Related papers: Complex ion formation in liquid Ag-Se alloys
An argon-xenon (Ar/Xe) plasma is used as a model system for complex plasmas. Based on this system, symmetric low-pressure capacitively coupled radio-frequency discharges are examined utilizing Particle-In-Cell/Monte Carlo Collisions…
An interaction potential including chloride anion polarization effects, constructed from first-principles calculations, is used to examine the structure and transport properties of a series of chloroaluminate melts. A particular emphasis…
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…
Simulation studies are undertaken for the system Ag/Au(100) by means of grand canonical Monte Carlo applied to a large lattice system. The interactions are calculated using the embedded atom model. The formation of adsorbed Ag phases of low…
The electronic structure of FeSe, the simplest iron based superconductor (Fe-SC), conceals a potential of dramatic increase of Tc that realizes under pressure or in a single layer film. This is also the system where nematicity, the…
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…
The filtration of fluid in 2D porous medium is simulated by the molecular dynamics technique. The high concentration of fluid is created at the initial point in time and the number of fluid particles is investigated in all porous. The…
We theoretically investigate the trap-assisted formation of complexes in atom-ion collisions and their impact on the stability of the trapped ion. The time-dependent potential of the Paul trap facilitates the formation of temporary…
A theoretical study of the structure formation observed very recently [Phys. Rev. Lett. 90, 128303 (2003)] in binary colloids is presented. In our model solely the dipole-dipole interaction of the particles is considered,…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive molecular dynamics simulations with model-based or…
We report a systematic study of the dynamics of chain formation in electrorheological (ER) fluids using Brownian Dynamics simulations. The parameters of the system such as applied electric field, polarizability, dipole moment, friction…
A set of programs for the numerical simulation of the diffusion decomposition processes was developed by using simulation methods, kinetic and particle method. The complex has been validated on the model system Ni-Al by the growth of -phase…
Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront applications in next-generation electronics. Yet, their…
Aqueous batteries play an increasingly important role for the development of sustainable and safety-prioritised energy storage solutions. Compared to conventional lithium-ion batteries, the cell chemistry in aqueous batteries share many…