Related papers: Hydrogen diffusion in TiCr$_2$H$_x$ Laves phases: …
We investigate how the existence of hydrogen molecules on grain surfaces may affect H$_2$ formation efficiency in diffuse and translucent clouds. Hydrogen molecules are able to reduce the desorption energy of H atoms on grain surfaces in…
Carbon, the fourth most abundant element in the Universe forms a metallic fluid with transient covalent bonds on melting. Its liquid-liquid phase transitions, intensely sought using simulations had been elusive. Here we use density…
The water dynamics, as characterized by the local hydrophobicity (LH), is investigated for tetrameric hemoglobin and dimeric melittin. For the T0 to R0 transition in Hb it is found that LH provides additional molecular-level insight into…
We use high signal-to-noise ratio, high-resolution VLT-UVES data of Q J0643-5041 amounting to a total of more than 23 hours exposure time and fit the neutral hydrogen, metals and H2 absorption features with multiple-component Voigt…
We have studied by Molecular Dynamics computer simulations the dynamics of water confined in ionic surfactants phases, ranging from well ordered lamellar structures to micelles at low and high water loading, respectively. We have analysed…
Simulations predict that circumgalactic hydrogen gas surrounding massive ($M_{\rm{halo}}^{z=1}=10^{12}-10^{13}\ M_{\odot}$) galaxies at $z\sim4$ may be predominantly neutral, and could produce damped Ly$\alpha$ absorbers (DLAs) along…
The transient dimensional changes during \textit{hygro}-expansion and \textit{hydro}-expansion of freely and restrained dried, softwood and hardwood sheets and fibers is monitored, to unravel the governing micro-mechanisms occurring during…
Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity…
We investigate on the spatial and velocity distribution of H2O along the L1448 outflow, its relationship with other tracers, and its abundance variations, using maps of the o-H2O 1_{10}-1_{01} and 2_{12}-1_{01} transitions taken with the…
Atomic diffusion in solids is an important process in various phenomena. However, atomistic simulations of diffusion processes are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of…
Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory…
The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…
Numerous experimental and theoretical results in liquids and plasmas suggest the presence of a critical momentum at which the shear diffusion mode collides with a non-hydrodynamic relaxation mode, giving rise to propagating shear waves.…
Hydrogen spillover and storage for single-site metal catalysts, including single-atom catalysts (SACs) and single nanocluster catalysts, have been elucidated for various supports but remain poorly understood for inert carbon supports. Here,…
In this work, TiFe-based alloys have been developed according to the stoichiometry Ti1-xAxFe1-yBy (A \equiv Zr; B \equiv Mn, V). The hydrogen solubility properties have been investigated to develop dynamic hydrides of Ti-based alloys for…
The study of warm molecular gas in the inner regions of protoplanetary disks is of key importance for the study of planet formation and especially for the transport of H2O and organic molecules to the surfaces of rocky planets/satellites.…
The in-depth understanding of hydrogen permeation through plutonium-oxide overlayers is the prerequisite to evaluate the complex hydriding induction period of Pu. In this work, the incorporation, diffusion and dissolution of hydrogen in…
We show that hydrodynamic diffusion is generically present in many-body interacting integrable models. We extend the recently developed generalised hydrodynamic (GHD) to include terms of Navier-Stokes type which lead to positive entropy…
Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory (DFT) and density functional-based tight binding (DFTB) methods. The focus is on…
When hydrogen atoms occupy interstitial sites in metal lattices, they form metal hydrides (MHx), whose structural and electronic properties can differ significantly from the host metals. Owing to the small size of hydrogen atom and its…