Related papers: Quantum molecular dynamic simulations of warm dens…
Although molten carbonates only represent, at most, a very minor phase in the Earth's mantle, they are thought to be implied in anomalous high-conductivity zones in its upper part (70-350 km). Besides the high electrical conductivity of…
We calculate the equation of state of dense deuterium with two ab initio simulations techniques, path integral Monte Carlo and density functional theory molecular dynamics, in the density range of 0.67 < rho < 1.60 g/cc. We derive the…
Thermal conductivity of hadron matter is studied using a microscopic transport model, which will be used to simulate ultra-relativistic heavy ion collisions at different energy densities, namely the Ultra-relativistic Quantum Molecular…
We present a study of the principal deuterium Hugoniot for pressures up to $150$ GPa, using Machine Learning potentials (MLPs) trained with Quantum Monte Carlo (QMC) energies, forces and pressures. In particular, we adopted a recently…
The rotational transitions of carbon monoxide (CO) are the primary means of investigating the density and velocity structure of the molecular interstellar medium. Here we study the lowest four rotational transitions of CO towards…
We have calculated the equation of states, the viscosity and self-diffusion coefficients, and electronic transport coefficients of beryllium in the warm dense regime for densities from 4.0 to 6.0 g/cm$^{3}$ and temperatures from 1.0 to 10.0…
Light absorption of myoglobin triggers diatomic ligand photolysis and spin crossover transition of iron(II) that initiate protein conformational change. The photolysis and spin crossover reactions happen concurrently on a femtosecond…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
The frequency dependent conductivity $\sigma(\omega)$ of the strongly coupled Quark-Gluon Plasma (QGP) is estimated using a bottom up holographic model that can adequately describe recent lattice data for QCD thermodynamics at zero chemical…
We investigate thermal energy coupling between carbon nanotubes (CNTs) and SiO2 with non-equilibrium molecular dynamics simulations. The thermal boundary conductance (g) per unit CNT length is found to scale proportionally with the strength…
Amorphous carbon (a-C) formed under energetic atom deposition and by cooling of a melt by MD simulations in a wide $P,T$-range is investigated. Simulations of a-C formation with atomic beam deposition reveal a sharp GLC-to-DLC transition…
High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…
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 combine modeling and measurements to investigate the dynamics of convective carbon dioxide (CO$_2$) dissolution in a pressure-volume-temperature cell, extending a recent study by Wen et al. (J. Fluid Mech., vol. 854, 2018, pp. 56--87) at…
The inclusion of molecular physics is an important piece that tends to be missing from the puzzle when modeling the spectra of supernovae (SNe). Molecules have both a direct impact on the spectra, particularly in the infrared, and an…
For over 30 years, mode-coupling theory (MCT) has been the de facto theoretic description of dense fluids and the liquid-glass transition. MCT, however, is limited by its ad hoc construction and lacks a mechanism to institute corrections.…
We construct a $6$ derivative holographic superconductor model in the $4$-dimensional bulk spacetimes, in which the normal state describes a quantum critical (QC) phase. The phase diagram $(\gamma_1,\hat{T}_c)$ and the condensation as the…
We investigate the empirical data for the vapor pressure (154$ \leq$$T$$\leq$196 K) and heat capacity (15.52$ \leq$$T$$\leq$189.78 K) of the solid carbon dioxide. The approach is both theoretical and numerical, using a computer algebra…
We report a theoretical equation of state (EOS) table for boron across a wide range of temperatures (5.1$\times$10$^4$-5.2$\times$10$^8$ K) and densities (0.25-49 g/cm$^3$), and experimental shock Hugoniot data at unprecedented high…
Using quantum molecular dynamics simulations, we show that the electrical and optical properties of fluid iron change drastically from compressed to expanded regime. The simulation results reproduce the main trends of the electrical…