Related papers: Atomistic insights into hydrogen migration in IGZO…
Metal oxide thin-film transistors are fast becoming a ubiquitous technology for application in driving backplanes of organic light-emitting diode displays. Currently all commercial products rely on metal oxides processed via physical vapor…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
When analyzing the broadband absorption spectrum of liquid water (10^10 - 10^13 Hz), we find its relaxation-resonance features to be an indication of Frenkel's translation-oscillation motion of particles, which is fundamentally inherent to…
High-intensity laser plasma interactions create complex computational problems because they involve both fluid and kinetic regimes, which need models that maintain physical precision while keeping computational speed. The research…
Disc winds play a crucial role in many accreting astrophysical systems across all scales. In accreting white dwarfs (AWDs) and active galactic nuclei (AGN), radiation pressure on spectral lines is a promising wind-driving mechanism.…
By performing molecular dynamics simulations with up to 132 million coarse-grained particles in half-micron sized boxes, we show that hydrodynamics quantitatively explains the finite-size effects on diffusion of lipids, proteins, and carbon…
Hydrogen loss from a-SiNx:H films under irradiation with 100 MeV Ag7+ ions using elastic recoil detection analysis (ERDA) experiments is reported. The results are explained under the basic assumptions of the molecular recombination model.…
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…
In recent decades, significant attention has been dedicated to analytical and observational studies of the atomic hydrogen (HI) to molecular hydrogen (H2) transition in the interstellar medium. We focussed on the Draco diffuse cloud to gain…
The ever-increasing demand for ultra-high data rates in space-air-ground integrated networks (SAGINs) has rendered terahertz THz communications a promising technology owing to its exceptionally broad and continuous spectrum resources.…
The distribution of metals and temperature in the intracluster medium (ICM) provides key insights into galaxy cluster evolution, revealing information about chemical enrichment and heating and cooling processes, respectively. To access this…
We present a comprehensive study of MHD waves and instabilities in a weakly ionised system, e.g., an interstellar molecular cloud. We determine all the critical wavelengths of perturbations across which the sustainable wave modes can change…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…
The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
Recently amorphous oxide semiconductors (AOS) have gained commercial interest due to their low-temperature processability, high mobility and areal uniformity for display backplanes and other large area applications. A multi-cation amorphous…
This paper presents results from systematic investigations conducted in the HYPERION facility to quantify permeabilities of hydrogen isotopes in FLiBe over a temperature range of 773K - 973K. To address the knowledge gap resulting from…
The properties of amorphous solid water at and near the calorimetric glass transition temperature, $T_{g}$, of 136 K have been debated for years. One hypothesis is that water turns into a "true" liquid at $T_{g}$ (i.e., it becomes ergodic)…