Related papers: Structure, hydrogen bond dynamics and phase transi…
We study hydrogen-bond dynamics in liquid water at low temperatures using molecular dynamics simulations. We find that bond lifetime (``fast dynamics'') has Arrhenius temperature dependence. We also calculate the bond correlation function…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
Liquid-liquid phase transition (LLPT) in supercooled water has been a long-standing controversial issue. We show simulation results of real stable first-order phase transitions between high and low density liquid (HDL and LDL)-like…
It is known that covalently bonded materials undergo nonthermal structure transformations upon ultrafast excitation of an electronic system, whereas metals exhibit phonon hardening. Here we study how ionic bonds react to electronic…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
Using molecular dynamics simulations and methods of importance sampling, we study the thermodynamics and dynamics of sodium chloride in the aqueous premelting layer formed spontaneously at the interface between ice and its vapor. We uncover…
We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
A two-dimensional fluid model is used to investigate the electron heating dynamics and the production of neutral species in a capacitively coupled radio-frequency micro atmospheric pressure helium plasma jet -- specifically the COST jet --…
In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…
We report the first experimental evidence for a metallic phase in fluid molecular oxygen. Our electrical conductivity measurements of fluid oxygen under dynamic quasi-isentropic compression show that a non-metal/metal transition occurs at…
We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…
The coupled transport of charge and heat provide fundamental insights into the microscopic thermodynamics and kinetics of materials. We describe a sensitive ac differential resistance bridge that enables measurements of the temperature…
Temperature dependence of the capacitance of the electrical double layer (EDL) in concentrated electrolytes/ionic liquids has been under debates for decades. To rationalise the capacitance vs temperature dependence, we run molecular…
Hydrogen has been the essential element in the development of atomic and molecular physics1). Moving to the properties of dense hydrogen has appeared a good deal more complex than originally thought by Wigner and Hungtinton in their seminal…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
The dynamical properties of liquid lithium at several thermodynamic states near the triple point have been studied within the framework of the mode-coupling theory. We present a self-consistent scheme which, starting from the knowledge of…