Related papers: A note on the metallization of compressed liquid h…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
The hydrogen bond is usually described within the clamped nucleus approximation in which electronic and vibrational motions are considered separately. This approach leads to a double-well potential which facilitates proton tunnelling. In…
Hydrogen bonding is modeled in terms of virtual exchange of protons between water molecules. A simple lattice model is analyzed, using ideas and techniques from the theory of correlated electrons in metals. Reasonable parameters reproduce…
We study the crossover between liquid and solid electron phases in a two-dimensional harmonic trap as the density is progressively diluted. We infer the formation of geometrically ordered phases from charge distributions and pair…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
The equation of state of nuclear matter suggests that at suitable beam energies the disassembling hot system formed in heavy ion collisions will pass through a liquid-gas coexistence region. Searching for the signatures of the phase…
Transition of molecular hydrogen to atomic ionized state with increase of temperature and pressure poses still unresolved problems for experimental methods and theory. Here we analyze the dynamics of this transition and show its…
Using a theory of polarizable fluids, we extend a variational treatment of an excess electron to the many-electron case corresponding to finite metal concentrations in metal-ammonia solutions (MAS). We evaluate dielectric, optical, and…
Analytical equations of state are presented for fluid mercury in metal, nonmetal, and in metal-nonmetal transition states. Equations of state for metal and nonmetal states are simple in form but the complexities of transition state leads to…
Novel experimental and computational studies have uncovered the proton momentum distribution in hydrogen bonded systems. In this work, we utilize recently developed open path integral Car-Parrinello molecular dynamics methodology in order…
The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…
We describe a classical thermodynamic model that reproduces the main features of the solid hydrogen phase diagram. In particular, we show how the general structure types that are found by electronic structure calculations and the quantum…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
In the quest to make metallic hydrogen at low temperatures a rich number of new phases have been found and the highest pressure ones have somewhat flat phase lines, around room temperature. We have studied hydrogen to static pressures of…
We illustrate the description of correlated subsystems by studying the simple two-body Hydrogen atom. We study the entanglement of the electron and proton coordinates in the exact analytical solution. This entanglement, which we quantify in…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(110) surface by hydrogen scattering. The hot-atom…
We study the metal-insulator transition in individual self-assembled quantum wires and report optical evidences of metallic liquid condensation at low temperatures. Firstly, we observe that the temperature and power dependence of the single…
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results.…
Hydrogen sulfide (H2S) is a prototype molecular system and a sister molecule of water. The phase diagram of solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with the looser S-H bond and larger…