Related papers: Ab initio Simulations of Superionic H2O, H2O2, and…
Four scenarios have been proposed for the low--temperature phase behavior of liquid water, each predicting different thermodynamics. The physical mechanism which leads to each is debated. Moreover, it is still unclear which of the scenarios…
Interfacial behaviours in multiphase systems containing H2 are crucial to underground H2 storage but are not well understood. Molecular dynamics simulations were conducted to study interfacial properties of the H2O+H2 and…
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD)…
We investigate the external hydrostatic pressure effect on the superconducting transition temperature (Tc) of new layered superconductors Bi4O4S3 and NdO0.5F0.5BiS2. Though the Tc is found to have moderate decrease from 4.8 K to 4.3 K…
The kinetic energy of H and O nuclei has been studied by path integral molecular dynamics simulations of ice Ih and water at ambient pressure. The simulations were performed by using the q-TIP4P/F model, a point charge empirical potential…
A relativistic 3-fluid 3D hydrodynamic model has been developed for describing heavy-ion collisions at incident energies between few and $\sim$ 200 A$\cdot$GeV. In addition to two baryon-rich fluids which simulate mutually decelerating…
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and open up the doors in searching new…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of…
Chemical thermodynamic models of solvent and solute activities predict the equilibrium behaviour of aqueous solutions. How-ever, these models are semi-empirical. They represent micro-scale ion and solvent behaviours that control the…
Combining the hydrodynamic model (Hydro code) and the transport model (PACIAE model), we present the Hydro-PACIAE hybrid model. We use the Hydro-PACIAE hybrid model to calculate Au+Au collisions at $\sqrt{s_{NN}}$=130 GeV and Pb+Pb…
Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…
Most experimentally known high-pressure ice phases have a body-centred cubic (bcc) oxygen lattice. Our atomistic simulations show that, amongst these bcc ice phases, ices VII, VII' and X are the same thermodynamic phase under different…
Investigating the fate of dissolved carbon dioxide under extreme conditions is critical to understanding the deep carbon cycle in the Earth, a process that ultimately influences global climate change. We used first-principles molecular…
The equation of state of hydrogen, helium, and water effects interior structure models of giant planets significantly. We present a new equation of state data table, LM-REOS, generated by large scale quantum molecular dynamics simulations…
The effect of hydrostatic pressure on the superconducting transition temperature of Na{0.35}CoO{2}.yH{2}O was investigated by ac susceptibility measurements up to 1.6 GPa. The pressure coefficient of T{c} is negative and the dependence…
We report a high-pressure experimental and theoretical investigation of the structural properties of zircon-type HoVO4. Angle-dispersive x-ray diffraction measurements were carried out under quasi-hydrostatic and partial non-hydrostatic…
This article reviews several important results from RHIC experiments and discusses their implications. They were obtained in a unique environment for studying QCD matter at temperatures and densities that exceed the limits wherein hadrons…
Experimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc \rightarrow bcc \rightarrow simple cubic \rightarrow Ca-IV \rightarrow Ca-V, and becomes a good superconductor in the simple…