Related papers: Ab initio Simulations of Superionic H2O, H2O2, and…
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…
We present the results of a molecular dynamics simulation study of thermodynamic and structural properties upon supercooling of a low concentration sodium chloride solution in TIP4P water and the comparison with the corresponding bulk…
We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state,…
Hydrides have long been considered promising candidates for achieving room-temperature superconductivity; however, the extremely high pressures typically required for high critical temperatures remain a major challenge in experiment. Here,…
We synthesized powder samples of Na$_{x}$CoO$_{2}\cdot y$H$_{2}$O changing the volume of the water in the hydration process, then investigated their superconducting properties,. It was proved that the volume of water is one of key…
Neutron scattering has been used to investigate the crystal structure and lattice dynamics of superconducting Na0.3CoO2 1.4(H/D)2O, and the parent Na0.3CoO2 material. The structure of Na0.3CoO2 consists of alternate layers of CoO2 and Na…
Difficulties associated with the integration of liquids into a UHV environment make surface-science style studies of mineral dissolution particularly challenging. Recently, we developed a novel experimental setup for the UHV-compatible…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
Silicate frameworks exhibit diverse structural responses under extreme conditions, which are strongly influenced by hydration. Here, we present a comparative high-pressure synchrotron X-ray diffraction study of Na2ZrSi2O7 and its hydrated…
Protonic ceramic fuel cells can be operated at low temperatures, but their performances relying on bulk ion transfer in solid electrolytes are usually limited by much lower proton conductivity than 0.1 S/cm below 600 {\deg}C. Herein,…
Recently, an extremely high superconducting temperature (Tc) of ~200 K has been reported in the sulfur hydride system above 100 GPa. This result is supported by theoretical predictions and verified experimentally. The crystal structure of…
We have investigated temperature trends of the microscopic structure of the SPC/E and TIP4P-Ew water models in terms of the pair distribution functions, coordination numbers, the average number of hydrogen bonds, the distribution of bonding…
We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…
The structural properties of Na2RuO3 under pressure are studied using density functional theory within the generalized gradient approximation (GGA). We found that one may expect a structural transition at ~ 3 GPa. This structure at the…
Since the discovery of superconductivity at 200 K in H3S [1] similar or higher transition temperatures, Tcs, have been reported for various hydrogen-rich compounds under ultra-high pressures [2]. Superconductivity was experimentally proved…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…
Exploiting the first measurements of the same ion species in O+O collisons at RHIC and LHC, we propose an experimentally accessible observable to distinguish whether collective behaviour builds up through a hydrodynamic expansion of a…
The reactions of cold H atoms with solid O2 molecules were investigated at 10 K. The formation of H2O2 and H2O has been confirmed by in-situ infrared spectroscopy. We found that the reaction proceeds very efficiently and obtained the…
The effects of pressure on the superconducting properties of a Bi-based layered superconductor La2O2Bi3Ag0.6Sn0.4S6, which possesses a four-layer-type conducting layer, have been studied through the electrical resistance and magnetic…