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We report results of molecular dynamics simulations of a binary Lennard-Jones system at zero pressure in the undercooled liquid and glassy states. We first follow the evolution of diffusivity and dynamic heterogeneity with temperature and…
A continuum model for calculating the time-dependent hydrogen pickup fractions in various Zirconium alloys under steam and pressured water oxidation has been developed in this study. Using only one fitting parameter, the effective hydrogen…
We report measurements of the diffusion of atomic hydrogen in single crystalline VO2 micro/nanobeams by direct exposure to atomic hydrogen, without catalyst. The atomic hydrogen is generated by a hot filament, and the doping process takes…
Past work has shown that ions can pass through a membrane more readily in one direction than the other. We demonstrate here in a model and an experiment that for a mixture of small and large particles such asymmetric diffusion can arise…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
The nature of diffusion is usually studied for particles or time-evolving systems. Similar in principle, such studies can be conducted by tracking how a given function of observable properties evolves over time-akin to the evolution of…
Underexpanded jets are present in various engineering applications; in recent years, they have gained special attention because of the development of gas-fueled propulsion systems. In these apparatuses, the direct injection of fuels such as…
Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction methods is complicated by their low scattering cross-sections. Here we demonstrate that megaelectronvolt ultrafast electron diffraction is sufficiently…
In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecules and the adsorbent, high storage capacities are typically…
By performing molecular dynamics simulations with up to 132 million coarse-grained particles in half-micron sized boxes, we show that hydrodynamics quantitatively explains the finite-size effects on diffusion of lipids, proteins, and carbon…
Hydrogen plays critical roles in materials science, particularly for advancing technologies in hydrogen storage and phase manipulation, while also posing challenges like hydrogen embrittlement. Understanding its behavior, vital for…
We propose an efficient numerical strategy for simulating fluid flow through porous media with highly oscillatory characteristics. Specifically, we consider non-linear diffusion models. This scheme is based on the classical homogenization…
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this work, based on the transfer matrix method and…
Mathematical models of diffusive transport underpin our understanding of chemical, biochemical and biological transport phenomena. Analysis of such models often focusses on relatively simple geometries and deals with diffusion through…
We consider torsional Alfv\'en waves which may be excited in Jupiter's metallic hydrogen region. These axisymmetric zonal flow fluctuations have previously been examined for incompressible fluids in the context of Earth's liquid iron core.…
Hydrogen flames exhibit multiple intrinsic instabilities. The low molar masses of H and H2 lead to significant Soret diffusion near the flame front; however, its influence on hydrogen flame instabilities remains to be quantified. This study…
Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…
Dispersion of collective excitations in fluid Hydrogen along the isothermal line T=2500~K, including the region of molecular-to-atomis fluid transition, is studied by ab initio molecular dynamics (AIMD) simulations. The obtained density…
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…
Here we perform the first analysis of high-fidelity simulations of the propagation of lean hydrogen flames through porous media, taking cylindrical arrays a representative example geometry. In this fundamental study we discuss the impact of…