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The rate capability of layered lithium nickel manganese cobalt oxide (NMC) cathode materials plays a decisive role in high-power applications such as fast charging, necessitating a detailed understanding of lithium-ion diffusion. However,…
Computational models are used here for simulating diffusion-controlled redistribution of hydrogen that is picked up by zirconium-base nuclear fuel cladding during light water reactor operation. Axial localization of hydrogen, leading to…
We investigate dynamical heterogeneities in the collective relaxation of a concentrated microgel system, for which the packing fraction can be conveniently varied by changing the temperature. The packing fraction dependent mechanical…
At the low temperatures of interstellar dust grains, it is well established that surface chemistry proceeds via diffusive mechanisms of H atoms weakly bound (physisorbed) to the surface. Until recently, however, it was unknown whether atoms…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Hydrogen embrittlement (HE) poses a significant challenge in the mechanical integrity of iron and its alloys. This study explores the influence of hydrogen atoms on two distinct grain boundaries (GBs), $\Sigma37$ and $\Sigma3$, in…
A two stream model of boron diffusion in silicon has been developed. The model is intended for simulation of transient enhanced diffusion including redistribution of ion-implanted boron during low temperature annealing. The following…
Ionic liquids have been suggested as new engineering fluids, namely in the area of heat transfer, as alternatives to current biphenyl and diphenyl oxide, alkylated aromatics and dimethyl polysiloxane oils, which degrade above 200 {\deg}C…
Charge transport in amorphous semiconductors is considerably more complicated than process in crystalline materials due to abundant localized states. In addition to device-scale characterization, spatially resolved measurements are…
Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT). Yet, their efficiency and ability to predict systems…
In high-quality conductors, the hydrodynamic regime of electron transport has been recently realized. In this work we theoretically investigate magnetotransport of a viscous electron fluid in samples with electron-impermeable obstacles. We…
Particles diffusing near interfaces face anisotropic resistance to motion due to hydrodynamic interactions. While this has been extensively studied near \textit{hard} interfaces since the works of Lorentz and Brenner, our understanding of…
Molten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite their candidacy for deployment in solar…
The transport of heat out of tokamak plasmas by turbulence is the dominant mechanism limiting the performance of fusion reactors. Turbulence can be driven by the ion temperature gradient (ITG) and suppressed by toroidal sheared flows.…
Water freezing is ubiquitous on Earth, affecting many areas from biology to climate science and aviation technology. Probing the atomic structure in the homogeneous ice nucleation process from scratch is of great value but still…
Aims. The mobility of H atoms on the surface of interstellar dust grains at low temperature is still a matter of debate. In dense clouds, the hydrogenation of adsorbed species (i.e., CO), as well as the subsequent deuteration of the…
We use a suite of hydrodynamics simulations of the interstellar medium (ISM) within a galactic disk, which include radiative transfer, a non-equilibrium model of molecular hydrogen, and a realistic model for star formation and feedback, to…
Machine learning interatomic potentials (MLIPs) offer first-principles accuracy with reduced computational cost, but their transferability across different thermodynamic states remains questionable, particularly for fluid systems where…
Biological systems achieve adaptive mechanical responses through reaction-diffusion processes that couple chemical wave propagation to structural transitions. Although synthetic hydrogels with enzymatic reactions offer a platform for…
The intra-axonal water exchange time {\tau}i, a parameter associated with axonal permeability, could be an important biomarker for understanding demyelinating pathologies such as Multiple Sclerosis. Diffusion-Weighted MRI is sensitive to…