Related papers: Hydrogen redistribution in Zr-base cladding under …
Motivated by recent cold atom experiments, we study the relaxation of spin helices in quantum XXZ spin chains. The experimentally observed relaxation of spin helices follows scaling laws that are qualitatively different from linear-response…
Hydrogen intercalation in solids is common, complicated, and very difficult to monitor. In a new approach to the problem, we have studied the profile of hydrogen diffusion in single-crystal nanobeams and plates of VO2, exploiting the fact…
Steel is a key structural material because of its considerable strength and ductility. However, when exposed to hydrogen, it is prone to embrittlement. Mechanistic understanding of the origin of hydrogen embrittlement is hampered by the…
While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…
The technology of lined rock cavern (LRC) with great geographical flexibility is a promising, cost-effective solution to underground hydrogen storage. However, the air-tight steel tanks used in this technology are susceptible to material…
A study of a reacting boundary layer flow with heat transfer at conditions typical for configurations at elevated pressures has been performed using a set of direct numerical simulations. Effects of wall temperatures are investigated,…
We propose a multi-layer graphene-based device in which storage and release of atomic hydrogen is obtained by exploiting and controlling the corrugation of the layers. The proposal is based on density-functional simulations of hydrogen…
We consider a possible mechanism of thermalization of nucleons in relativistic heavy-ion collisions. Our model belongs, to a certain degree, to the transport ones; we investigate the evolution of the system created in nucleus-nucleus…
We study water-hydrogen mixtures under planetary interior conditions using ab initio molecular dynamics simulations. We determine the thermodynamic properties of various water-hydrogen mixing ratios at temperatures of 2000 and 6000 K for…
Preferential diffusion plays a critical role in the evolution of lean premixed hydrogen flames, influencing flame surface corrugation and overall flame behavior. Simulating such flames with tabulated chemistry (TC) methods remains…
It has been shown by means of impurity diffusion simulation that ion-implanted boron redistribution at the annealing temperatures 800^{\circ}C and lower is governed by the long-range migration of nonequilibrium impurity interstitials…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
Radiative mixing layers arise wherever multiphase gas, shear, and radiative cooling are present. Simulations show that in steady state, thermal advection from the hot phase balances radiative cooling. However, many features are puzzling.…
The current work examines regimes of the hydrogen-oxygen flame propagation and ignition of mixtures heated by radiation emitted from the flame. The gaseous phase is assumed to be transparent for the radiation, while the suspended particles…
Heat transfer between graphene and water is pivotal for various applications, including solarthermal vapor generation and the advanced manufacturing of graphene-based hierarchical structures in solution. In this study, we employ a…
The phenomenon of liquid-gas phase transition occurring in heavy ion collisions at intermediate energies is a subject of contemporary interest. In statistical models of fragmentation, the liquid drop model is generally used to calculate the…
We present the results of a series of calculations studying the collapse of molecular cloud cores performed using a three-dimensional smoothed particle hydr odynamics code with radiative transfer in the flux-limited diffusion approximation.…
Thermoreversible sol-gel transitions in solutions of rod-like associating polymers are analyzed by computer simulations and by mean field models. The sol-gel transition is determined by the divergence of the cluster weight average. The…
Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new materials with desired properties. In addition, these models could also be…
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…