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We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive…
Radiative emission during cold collisions between trapped laser-cooled Rb atoms and alkaline-earth ions (Ca$^+$, Sr$^+$, Ba$^+$) and Yb$^+$, and between Li and Yb$^+$, are studied theoretically, using accurate effective-core-potential based…
In this paper we have investigated via experimental and simulations techniques the transport properties, in terms of total ionic conductivity and ion diffusion coefficients, of ionic liquids and lithium salt mixtures composed of two anions,…
Anion and cation emission following water dissociation was studied for 6.6-keV $^{16}$O$^{+}$ + H$_{2}$O collisions. Absolute cross sections for the emission of all positively and negatively charged fragments, differential in both energy…
The formation process and composition of the acrylonitrile/urea inclusion compounds (AN/UIC) with different aging times and AN/urea molar feed ratios are studied by differential scanning calorimetry (DSC) and X-ray diffraction (XRD). It is…
It is essential to control the dissolution rate of iron oxide particles for a prospective acidic iron electrowinning process. In this study, the combined influence of temperature (40-80{\deg}C) and short-wavelength light exposure on the…
Molecular dynamics simulations are used to model ion and neutral temperature evolution in partially-ionized atmospheric pressure plasma at different ionization fractions. Results show that ion-ion interactions are strongly coupled at…
Alkanes of medium chain length show an unusual wetting behavior on (salt) water, exhibiting a sequence of two changes in the wetting state. When deposited on the water surface at low temperatures, the liquid alkane forms discrete droplets…
We present the modeling results of deuterium fractionation of water ice, H2, and the primary deuterium isotopologues of H3+ adopting physical conditions associated with the star and planet formation process. We calculated the deuterium…
New X-ray and neutron diffraction experiments have been performed on ethanol-water mixtures as a function of decreasing temperature, so that such diffraction data are now available over the entire composition range. Extensive molecular…
Phase transitions in polar binary mixtures can be drastically altered even by a small amount of salt. This is because the preferential solvation strongly depends on the ambient composition. Together with a summary of our research in this…
In this study, the effect of alumina and modified alumina nanoparticles in a PMMA/alumina nanocomposite was investigated. To attain this goal, the glass transition behavior of poly methyl methacrylate (PMMA), PMMA/alumina and…
Edge-localized-mode (ELM) filaments are crucial for cross-field transport at the tokamak edge; yet, their dynamics are often analyzed using the cold-ion approximation, despite experimental data indicating that Ti~Te . This study employs a…
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…
CONTEXT: The attachment of free electrons to polycondensed aromatic ring molecules (PAHs) is studied for the variety of these molecules with different numbers of condensed rings and over a broad range of electron temperatures, using a…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
We report molecular dynamics simulation results for two-component fluid mixtures of Gaussian-core particles, focusing on how tracer diffusivities and static pair correlations depend on temperature, particle concentration, and composition.…
We perform an extensive computational study of binary mixtures of water and short-chain alcohols resorting to two-scale potential models to account for the singularities of hydrogen bonded liquids. Water molecules are represented by a well…
The combinatorial explosion of empirical parameters in tens of thousands presents a tremendous challenge for extended Debye-H\"uckel models to calculate activity coefficients of aqueous mixtures of most important salts in chemistry. The…
Numerical hydrodynamics simulations of gases dominated by ideal, nondegenerate matter pressure and thermal radiation pressure in equilibrium entail finding the temperature as part of the evolution. Since the temperature is not typically a…