Related papers: Structure, hydrogen bond dynamics and phase transi…
The hydrogen-bonded structure of methanol-water mixtures is investigated over the entire alcohol concentration range (from $x_{\mathrm{Methanol}}=$ 0.1 to 1.0) at several temperatures, from 300 K down to the freezing point of the given…
In network glass including chalcogenides, the network topology of microscopic structures can be tuned by changing the chemical compositions. As the composition is varied, an intermediate phase (IP) singularly different from the adjacent…
Solid rigidity and liquid-scale mobility are thought incompatible in elemental substances. One cannot have an elemental solid that is long-range positionally ordered wherein the atoms flow like in a liquid simultaneously. The only exception…
We investigate the structural properties and melting behavior of two-dimensional ion crystals in an RF trap, focusing on the effects of ion temperature and trap potential symmetry. We identify distinct crystal structures that form under…
We present a study of the local structure of high pressure hydrogen around the liquid-liquid transition line based on results from the Coupled Electron-Ion Monte Carlo method. We report results for the Equation of State, for the radial…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
Metallic hydrogen is expected to exhibit remarkable physics. Of particular interest in this work is the possibility of high-temperature superconductivity. Comparing calculations of the superconducting critical temperatures of the solid…
We report on the dynamic and structural characterization of lithium metasilicate $Li_2SiO_3$, a network forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of $SiO_4$ tetrahedra…
We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…
In the Large helical device, a change of energetic particle mode is observed as He concentration is varied in ion-ITB type experiments, having constant electron density and input heating power but with a clear increase of central ion…
Nowadays, hydrogen activation by frustrated Lewis pairs (FLPs) and their applications have been demonstrated to be one of emerge research topics in the field of catalysis. Previous studies have shown that the thermodynamics of these…
Molecular dynamics simulations were employed to study the wetting behavior of nanoscale aqueous hydrophilic and hydrophobic Imidazolium based ionic liquid (IL) droplets on a solid graphite substrate subjected to the perpendicular electric…
We develop a theory for the description of ionic liquids (ILs) confined in a porous medium formed by a matrix of immobile randomly placed uncharged particles. The IL is modelled as an electroneutral mixture of hardsphere anions and flexible…
We analyze in detail the electronic properties of high pressure hydrogen around the liquid-liquid phase transition based on Coupled Electron-Ion Monte Carlo calculations. Computing the off-diagonal single particle density matrix and the…
Recent cutting-edge experiments have provided {\it in situ} structure characterization and measurements of the pressure ($P$), density ($\bar{\rho}$) and temperature ($T$) of shock compressed silicon in the 100 GPa range of pressures and…
In this work, we report the results from molecular dynamics simulations of lithium salt-ionic liquid electrolytes (ILEs) based either on the symmetric bis[(trifluoromethyl)sulfonyl]imide ($\text{TFSI}^-$) anion or its asymmetric analog…
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,…
It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component…
We have used molecular dynamics simulations to study the effect of water on the wetting behavior and the interfacial structure of ionic liquid (IL) 1-ethyl-3-methylimidazolium boron tetrafluoride[EMIM][BF4] droplets on graphite surfaces…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…