相关论文: Computational workflow for investigating hydrogen …
Because of their unique structure, it has been proposed that carbon nanotube ropes may well provide an ideal container for the storage of molecular hydrogen. Indeed, there has been some experimental evidence of enhanced hydrogen uptake in…
In an attempt to bridge the gap between atomistic and continuum plasticity simulations of hydrogen in iron, we present three dimensional discrete dislocation plasticity simulations incorporating the hydrogen elastic stress and a hydrogen…
We investigate mass transfer during absorption of highly soluble gases such as HNO_{3}, H_{2}O_{2} by stagnant cloud droplets in the presence of inert admixtures. Thermophysical properties of the gases and liquids are assumed to be…
Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…
Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat docking as a regression problem have decreased runtime…
Deep saline aquifers are one of the best options for large-scale and long-term hydrogen storage. Predicting the diffusion coefficient of hydrogen molecules at the conditions of saline aquifers is critical for modelling hydrogen storage. The…
Homogenization method is used to analyse the equivalent behavior of transient flow of a passive solute through highly heterogeneous porous media. The flow is governed by a coupled system which includes an elliptic equation and a linear…
2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. To assist in the selection of suitable substrates for the…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
Atmospheric escape shapes exoplanet evolution and star-planet interactions, with He I 10830 \AA\ absorption serving as a key tracer of mass loss in hot gas giants. However, transit depths vary significantly across observed systems for…
Nuclear power is a significant source of electricity in the United States, but the average U.S. nuclear power plant is around 40 years old. Safe management of spent nuclear fuel (SNF) is a crucial aspect of the back end of the nuclear fuel…
Modeling and simulation of fluid-structure interactions are crucial to the success of aerospace engineering. This work addresses a novel hybrid algorithm that models the close coupling between compressible flows and deformable materials…
The ability of atomic hydrogen to chemisorb on graphene makes the latter a promising material for hydrogen storage. Based on scanning tunneling microscopy techniques, we report on site-selective adsorption of atomic hydrogen on convexly…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
The nuclear fission process is a dramatic example of the large-amplitude collective motion in which the nucleus undergoes a series of shape changes before splitting into distinct fragments. This motion can be represented by a pathway in the…
Context: Thermal conductivity provides important contributions to the energy evolution of the upper solar atmosphere, behaving as a non-linear concentration-dependent diffusion equation. Recently, different methods have been offered as…
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the…
In this paper we establish a stability barrier of a class of high-order Hermite-type discretization of 1D advection equations underlying the hybrid-variable (HV) and active flux (AF) methods. These methods seek numerical approximations to…
The diffusivity of hydrogen in cold-rolled pure iron is investigated using permeation and desorption methods. Electrochemical charging, electro-permeation and thermal desorption spectroscopy (TDS) experiments are conducted. Firstly, the…
The present work intend to be a first step towards the understanding and quantification of the hydrogen isotope complex phenomena in liquid metals for nuclear technology. Liquid metals under nuclear irradiation in,e.g., breeding blankets of…