Related papers: Thermophysical properties for shock compressed pol…
Cubic boron arsenide (BAs) is an emerging semiconductor material with a record-high thermal conductivity of 1300 W/mK. However, many fundamental properties of BAs remain unexplored experimentally. Here, for the first time, we report the…
A set of uniform carbon microspheres (CS) whose diameters have the order of $ 0.125 \mu m$ to $10 \mu m $ was prepared from aqueous sucrose solution by means of hydrothermal carbonization of sugar molecules. A pressed pellet was composed by…
We extend the applicability range of fermionic path integral Monte Carlo simulations to heavier elements and lower temperatures by introducing various localized nodal surfaces. Hartree-Fock nodes yield the most accurate prediction for…
A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
A non-perturbative (np) method of Field Correlators (FCM) was applied to study QCD at temperatures above the deconfinement transition ($1<T/T_c<3,~T_c\sim0.16~GeV$) and nonzero baryon densities (baryon chemical potential $\mu_B<0.5~GeV$) in…
We calculate the equation of state of dense hydrogen within the chemical picture. Fluid variational theory is generalized for a multi-component system of molecules, atoms, electrons, and protons. Chemical equilibrium is supposed for the…
High-fidelity shock experiments were performed on copper powders with controlled porosity via improved target fabrication and assembly. Optical velocimetry and multi-channel pyrometry were used to obtain Hugoniot data, isentropic release…
Mixtures of light elements with heavy elements are important in inertial confinement fusion and planetary science. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density…
The thermal conductivity of the methane hydrate CH4 (5.75 H2O) was measured in the interval 2-140 K using the steady-state technique. The thermal conductivity corresponding to a homogeneous substance was calculated from the measured…
Using finite-temperature phonon calculations and machine-learning methods, we calculate the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovskite structures at 0 K, 300 K and 1000 K. We find 92…
In this work we explicitly calculate the thermal conductivity for a general bidimensional dilute gas of neutral molecules by solving Boltzmann's equation. Chapman-Enskog's method is used in order to analytically obtain this transport…
We analyze, through molecular dynamics simulations, the temperature dependence of the thermal conductivity (k) of chain-oriented amorphous polyethylene (PE). We find that at increasing levels of orientation, the temperature corresponding to…
Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…
The thermal conductivity of porous jennite, as the major component of cement paste, and its porosity and temperature dependences are simulated by molecular dynamics methods using ClayFF force field. The porous jennite models with different…
The Green-Kubo theory of thermal transport has long be considered incompatible with modern simulation methods based on electronic-structure theory, because it is based on such concepts as energy density and current, which are ill-defined at…
The previtreous dynamics in glass forming monomer, glycerol monoacrylate (GMA), using broadband dielectric spectroscopy (BDS) was tested. Measurements revealed the clear dynamic crossover at temperature $T_B = 254$ K and the time scale…
Thermosetting polyurethanes were obtained using an aromatic isocyanate and a hydrophobic polyol formulation obtained from epoxidized soybean oil (ESO) crosslinked with glycerin. A systematic DSC analysis of the effect of catalyst type,…
We present a new technique for measuring the critical temperature Tc in the high pressure, high Tc electron-phonon-driven superconducting hydrides. This technique does not require connecting leads to the sample. In the multiphonon region of…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…