Related papers: First-principles study of hydrogen diffusion in po…
Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin…
In this work, we present an off-lattice Monte Carlo model of accretion and migration of hydrogen atoms on a rough surface of carbon dust grain. The migration of physisorbed atoms by means of thermal diffusion and quantum tunnelling through…
Recently, fractional derivatives have been employed to analyze various systems in engineering, physics, finance and hidrology. For instance, they have been used to investigate anomalous diffusion processes which are present in different…
Diffusive transport of small molecules within the internal structures of biological and synthetic material systems is complex because the crowded environment presents chemical and physical barriers to mobility. We explored this mobility…
In this letter, we propose a reduced-order model to bridge the particle transport mechanics and the macroscopic fluid dynamics in the highly scattered regime. A rigorous mathematical derivation and a concise physical interpretation are…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
This paper presents experimental results about transport of dilute suspensions of nano-objects in silicon-glass micrometric and sub-micrometric channels. Two kinds of objects are used: solid, rigid latex beads and spherical capsule-shaped,…
Equilibrium molecular dynamics simulations are used to investigate the effect of phase transitions on the transport properties of highly-confined water between parallel graphene sheets. An abrupt reduction by several orders of magnitude in…
Intracrystalline diffusion is an invaluable tool for estimating timescales of geological events. Diffusion is typically modeled using gradients in chemical potential. However, chemical potential is derived for uniform pressure and…
Understanding diffusion of large solutes such as hydrogen and lithium in solids is of paramount importance for energy storage in metal hydrides and advanced batteries. Due to its high gravimetric and volumetric densities, magnesium is a…
We consider a one-dimensional Brownian motion with diffusion coefficient $D$ in the presence of $n$ partially absorbing traps with intensity $\beta$, separated by a distance $L$ and evenly spaced around the initial position of the particle.…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
Experimental measurements have reported ultra-fast and radius-dependent water transport in carbon nanotubes which are absent in boron nitride nanotubes. Despite considerable effort, the origin of this contrasting (and fascinating) behaviour…
A multifield asymptotic homogenization technique for periodic thermo-diffusive elastic materials is provided in the present study. Field equations for the first-order equivalent medium are derived and overall constitutive tensors are…
Hydrogen diffusion on metals exhibits rich quantum behavior, which is not yet fully understood. Using simulations, we show that many hydrogen diffusion barriers can be categorized into those with "parabolic-tops" and those with…
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and…
Computation of gas dispersal in urban places or hilly grounds requires a large amount of computer time when addressed with conventional multidimensional models. Those are usually based on two-phase flow or Navier-Stokes equations. Different…
We present a review of the current experimental and theoretical understanding of electron transport in noble liquids. Special attention is given to recent measurements that coincide with the development of time projection chambers (TPCs)…
We study finite-temperature magnetization transport in a one-dimensional anisotropic Heisenberg model, focusing in particular on the gapped phase. Using numerical simulations by two different methods, a propagation of localized wavepackets…
We calculate the ionisation fraction in protostellar disk models using two different gas-phase chemical networks, and examine the effect of turbulent mixing by modelling the diffusion of chemical species vertically through the disk. The aim…