Related papers: Ab initio Simulations of Superionic H2O, H2O2, and…
Our recently developed 2+1 (boost-invariant) hydrodynamic model has been presented and used to i) describe the soft hadronic data collected in the central region of the relativistic heavy-ion collisions at RHIC and ii) to make predictions…
The discovery of superconductivity in $\mathrm{YH_{9}}$ with a critical temperature of approximately $T_c\sim 243 \ K$ has opened a new window toward room temperature superconductivity. In this work, we employ the lowest order constrained…
The predictions of a class of phenomenological trap models of supercooled liquids are tested via computer simulation of a model glass-forming liquid. It is found that a model with a Gaussian distribution of trap energies provides a good…
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable…
Cuprate HTSCs exhibit a dome-shaped dependence of the superconducting transition temperature on the charge carrier concentration, Tc(p), with a maximum at p = 0.16. Near the composition p = 1/8, a dip in Tc is observed (the "1/8 anomaly"),…
In this work the systematic theory of discharge structure is built for highly electronegative plasma, by means of self-consistent fluid model simulation that is based on the finite element method. The highly electronegative plasma is…
In this paper, the solubility of carbon dioxide (CO$_{2}$) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and TraPPE model for CO$_{2}$. In particular, the…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
Early November 2010, the LHC collided for the first time heavy ions, Pb on Pb, at a centre-of-mass energy of 2.76 TeV/nucleon. This date marked both the end of almost 20 years of preparing for nuclear collisions at the LHC, as well as the…
The water molecule occurs in two nuclear-spin isomers that differ by the value of the total nuclear spin of the hydrogen atoms, i.e., $I=0$ for para-H$_2$O and $I=1$ for ortho-H$_2$O. Spectroscopic transitions between rovibrational states…
A 3-fluid hydrodynamic model for simulating relativistic heavy-ion collisions is introduced. Alongside with two baryon-rich fluids, the new model considers time-delayed evolution of a third, baryon-free (i.e. with zero net baryonic charge)…
We predict the existence of large barocaloric effects above room temperature in the thermoelectric fast-ion conductor Cu$_{2}$Se by using classical molecular dynamics simulations and first-principles computational methods. A hydrostatic…
Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and…
Density-functional calculations are presented for high-pressure structural phases of S and Se. The structural phase diagrams, phonon spectra, electron-phonon coupling, and superconducting properties of the isovalent elements are compared.…
We present a study of gas-phase H2O and CO2 toward a sample of 14 massive protostars with the Short Wavelength Spectrometer (SWS) on board the Infrared Space Observatory (ISO). Modeling of the H2O spectra using a homogeneous model with a…
Here we report a structural phase transition and its possible competition with superconductivity in the suboxide La$_5$Pb$_3$O. Upon cooling through $T_t$ = 225 K, La$_5$Pb$_3$O transforms from a high-temperature I4/mcm to a low-temperature…
The measurement of superconductivity at above 200K in compressed samples of hydrogen sulfide and lanthanum hydride at 250K is reinvigorating the search for conventional high temperature superconductors. At the same time it exposes a…
In this dissertation I introduce relativistic heavy ion collisions and describe theoretical approaches to understanding them--in particular, viscous hydrodynamic simulations and investigations of final state interactions. The successful…
Mg$_2$IrH$_6$ is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorphic, insulating Mg$_2$IrH$_5$ at low pressure,…
One of the most promising frameworks for understanding the anomalies of cold and especially supercooled water is that of two-structure thermodynamics, in which water is viewed as a non-ideal mixture of two interconvertible local structures.…