相关论文: Atomistic insights into hydrogen migration in IGZO…
Low-frequency axial oscillations (5-50 kHz) stand out as a pervasive feature observed in many types of Hall thrusters. While it is widely recognized that the ionization effects play the central role in this mode, as manifested via the large…
Towards the high galactic latitude sky, the far-infrared (FIR) intensity is tightly correlated to the total hydrogen column density which is made up of atomic (HI) and molecular hydrogen (H$_{2})$. Above a certain column density threshold,…
Imidazole and 1,2,3-triazole are promising hydrogen-bonded heterocycles that conduct protons via a structural mechanism and whose derivatives are present in systems ranging from biological proton channels to proton exchange membrane fuel…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
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…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
Molecular hydrogen is a fascinating candidate for quantum fluid showing bosonic and fermionic superfluidity. We have studied diffusion dynamics of thin films of H$_2$, HD and D$_2$ adsorbed on a glass substrate by measurements of…
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provides model systems where tunneling can be studied under…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
Heat transfer in liquids is a very challenging problem as it combines the competing effect of high frequency oscillations, which dominate liquid heat capacity, and diffusive motion, which enables transport macroscopic flow. This issue is…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Understanding transport subject to molecular-scale confinement is key to advancing nanofluidics, yet classical hydrodynamic laws often fail at these scales. Here, we study a model system: transport of toluene as a solvent and small…
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…
Long-timescale simulations of the diffusion of a H$_2$O admolecule on the (0001) basal plane of ice Ih were carried out over a temperature range of 100 to 200 K using the adaptive kinetic Monte Carlo method and TIP4P/2005f interaction…
Most numerical investigations on the role of magnetic fields in turbulent molecular clouds (MCs) are based on ideal magneto-hydrodynamics (MHD). However, MCs are weakly ionized, so that the time scale required for the magnetic field to…
Machine-learning interatomic potentials (MLPs) are fast, data-driven surrogate models of atomistic systems' potential energy surfaces that can accelerate ab-initio molecular dynamics (MD) simulations by several orders of magnitude. The…
The energetics of hydrogen absorption in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ Laves phases is investigated for $0 < x \le 6$ with density functional theory (DFT) and machine learning interatomic potentials (MLIPs). The MLIPs are…
We demonstrate the feasibility of using optical transmission to determine concentration-dependent hydrogen diffusion coefficients and activation energies of thin metallic glass films over a wide range of temperatures and concentrations. The…
In this work, we report the heat rectifying capability of a-helices. Using molecular dynamics simulations we show an increased thermal diffusivity in the C-Terminal to N-Terminal direction of propagation. The origin of this effect seems to…