Related papers: Ab initio Simulations of Superionic H2O, H2O2, and…
We make predictions for momentum-integrated elliptic and triangular flow as well as mean transverse momentum for 5.02 TeV Pb-Pb collisions, as planned at the Large Hadron Collider. We use hydrodynamic calculations to predict the change of…
Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$\epsilon_{Flex}$ model, which offers an enhanced…
Using density functional theory the atomic and electronic structure of sodium are predicted to depart substantially from those expected of simple metals for $r_s <$ 2.48 ($p > 130$ GPa). Newly-predicted phases include those with low…
The discoveries of high-temperature superconductivity in H3S and LaH10 have excited the search for superconductivity in compressed hydrides. In contrast to rapidly expanding theoretical studies, high-pressure experiments on hydride…
We consider and compare the structural properties of bulk TIP4P water and of a sodium chloride aqueous solution in TIP4P water with concentration c = 0.67 mol/kg, in the metastable supercooled region. In a previous paper [D. Corradini, M.…
Two-dimensional electron systems with fascinating properties exist in multilayers of standard semiconductors, on helium surfaces, and in oxides. Compared to the two-dimensional (2D) electron gases of semiconductors, the 2D electron systems…
Superionic states are phases of matters that can simultaneously exhibit some of the properties of a fluid and of a solid. Superionic states of ice, H$_{3}$O, He-H$_{2}$O or He-NH$_{3}$ compounds have been reported in previous works.…
High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In addition to the lattice parameters and equation of state, we…
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…
Superconducting $MgB_2$ wires in Cu, GlidCop or Monel sheath with Nb or Fe barrier are prepared. Wires vary by sheath material, number of superconducting cores and their chemical composition. Wires are HIP-ed (Hot Isostatic Pressing) at…
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…
Gibbs energy representations for ice III, V and VI are reported. These were constructed using new measurements of volumes at high pressure over a range of low temperatures combined with calculated vibrational energies grounded in…
In the last decade, there has been great progress in predicting and synthesizing polyhydrides that exhibit superconductivity when squeezed. Dopants allow these compounds to become metals at pressures lower than those required to metallize…
Studies of liquid water in its supercooled region have led to many insights into the structure and behavior of water. While bulk water freezes at its homogeneous nucleation temperature of approximately 235 K, for protein hydration water,…
A 1+1 dimensional hydrodynamical model in the light-cone coordinates is used to describe central heavy-ion collisions at ultrarelativistic bombarding energies. Deviations from Bjorken's scaling are taken into account by choosing finite-size…
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…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…
For finite chemical potential effective models of QCD predict a first order phase transition. In favour for the search of such a phase transition in nature, we construct an equation of state for strange quark matter based on the MIT bag…
Ab initio free energy calculations are employed to derive the entropy of liquid and superionic water over a wide range of conditions in the interiors of Uranus and Neptune. The resulting adiabats are much shallower in pressure-temperature…