Related papers: First-principles molecular dynamics study of deute…
Hydrogen intercalation in solids is common, complicated, and very difficult to monitor. In a new approach to the problem, we have studied the profile of hydrogen diffusion in single-crystal nanobeams and plates of VO2, exploiting the fact…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to nonadiabatic energy loss and highly inelastic scattering.…
The dewetting dynamics of an ultrathin film is studied in the presence of evaporation - or reaction - of adatoms on the substrate. KMC simulations are in good agreement with an analytical model with diffusion, rim facetting, and substrate…
We have performed ab-initio lattice dynamics and molecular dynamics studies of Li2X (X=O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron scattering measurements on Li2O have been performed across its…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…
A novel combination of discontinuous molecular dynamics and the Langevin equation, together with an intermediate-resolution model, are used to carry out long (several $\mu$s) simulation and study folding transition and transport of proteins…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
A metal-oxide film can be used as a hydrogen-isotope permeation barrier in the fuel circulation system for nuclear fusion. We fabricated Er$_2$O$_3$ thin film on a type 316L stainless-steel substrate by using a metal-organic chemical vapor…
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics…
The metallic regime of the hydrogen plasma is studied by ab initio Molecular Dynamics simulations, for classical protons and fully degenerate electrons, in the strong coupling regime of the protons. The breakdown of linear screening…
Hydrogen embrittlement mechanisms of steels have been studied for several decades. Understanding hydrogen diffusion behavior in steels is crucial towards both developing predictive models for hydrogen embrittlement and identifying…
We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case of dense hydrogen up to 500 K for pressures ranging from 180…
Quantum diffusion is studied via dissipative Madelung hydrodynamics. Initially the wave packet spreads ballistically, than passes for an instant through normal diffusion and later tends asymptotically to a sub-diffusive law. It is shown…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…