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A relation between shear and dielectric spectra is derived for highly viscous liquids with a small rotational contribution $\Delta\epsilon$ to the dielectric constant. It is valid if the shear fluctuations and the electric dipole…
The temperature dependence of the Seebeck coefficient of homoepitaxial metal organic vapor phase (MOVPE) grown, silicon doped $\beta$-Ga$_2$O$_3$ thin films was measured relative to aluminum. For room temperature we found the relative…
We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…
We study and predict the interfacial tension, solubility parameters and Flory-Huggins parameters of binary mixtures as functions of pressure and temperature, using multiscale numerical simulation. A mesoscopic approach is proposed for…
In this paper we show experimental evidence of a few correlation regimes of a cold dipolar exciton fluid, created optically in a semiconductor bilayer heterostructure. In the higher temperature regime, the average interaction energy between…
Dissipative particle dynamics (DPD) is a relatively new technique which has proved successful in the simulation of complex fluids. We caution that for the equilibrium achieved by the DPD simulation of a simple fluid the temperature depends…
The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key…
We study a system of ultra-cold fermionic polar molecules in a two-dimensional square lattice interacting via both the long-ranged dipole-dipole interaction and a short-ranged on-site attractive interaction. Singlet superfluid, charge…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
Ultracool stellar atmospheres show absorption by alkali resonance lines severely broadened by collisions with neutral perturbers. In the coolest and densest atmospheres, such as those of T dwarfs, Na I and K I broadened by molecular…
The phase behavior of a single type of colloid C suspended in near-critical solvents is known to be very rich. Motivated in part by recent experiments we consider a mixture of two colloidal types C1 and C2 in a binary solvent close to its…
This study of adsorption of normal alkanols at the oil/water interface with x-ray reflectivity and tensiometry demonstrates that the liquid to gas monolayer phase transition at the hexane/water interface is thermodynamically favorable only…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
A new approach is introduced for calculating the spectral shifts of the most bathochromic pi -> pi* transition of an aromatic chromophore in apolar environments. As an example, perylene in solid and liquid n-alkane matrices was chosen, and…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
The phonon scattering processes on the three solid phases of ethanol are investigated by means of thermal conductivity, light and neutron scattering measurements as well as molecular dynamics simulations on single-crystalline models for the…
Molecular dynamics simulation is used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and…
The binary phase diagram CaF$_2$--SrF$_2$ was investigated by differential thermal analysis (DTA). Both substances exhibit unlimited mutual solubility with an azeotropic point showing a minimum melting temperature of…
In this paper, we consider the numerical approximations for the commonly used binary fluid-surfactant phase field model that consists two nonlinearly coupled Cahn-Hilliard equations. The main challenge in solving the system numerically is…