Related papers: High-throughput screening and mechanistic insights…
The high-throughput screening of periodic inorganic solids using machine learning methods requires atomic positions to encode structural and compositional details into appropriate material descriptors. These atomic positions are not…
Solid state ionic approaches for modifying ion distributions in getter/oxide heterostructures offer exciting potentials to control material properties. Here we report a simple, scalable approach allowing for total control of the…
By carefully analyzing the low temperature density dependence of 2D conductivity in undoped high mobility n-GaAs heterostructures, we conclude that the 2D metal-insulator transition in this system is a density inhomogeneity driven…
Proton transport (PT) in bulk liquid water and within a thin water-filled carbon nanotube has been examined with ab initio pathintegral molecular dynamics (PIMD). Barrierless proton transfer is observed in each case when quantum nuclear…
Proton radiography is used for advanced hydrotesting as a new type radiography technology due to its powerful penetration capability and high detection efficiency. A new proton radiography terminal will be developed to radiograph static…
The objective for this work is to develop a data-driven proxy to high-fidelity numerical flow simulations using digital images. The proposed model can capture the flow field and permeability in a large verity of digital porous media based…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
A method is presented for approximating the effective conductivity of composite media with thin interphase regions, which is exact to first order in the interphase thickness. The approximations are computationally efficient in the sense the…
In this paper, we will discuss the prospects of deducing the proton-air cross section from fluorescence telescope measurements of extensive air showers. As it is not possible to observe the point of first interaction $X_{\rm 1}$ directly,…
Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…
We use all-atom molecular dynamics simulations informed by density functional theory calculations to investigate aqueous ion transport across sub-nanoporous monolayer molybdenum disulfide (MoS$_2$) membranes subject to varying tensile…
Numerical modeling of proton exchange membrane fuel cells is at the verge of becoming predictive. A crucial requisite for this, though, is that material properties of the membrane-electrode assembly and their functional dependence on the…
The discovery of novel high-temperature superconductor materials holds transformative potential for a wide array of technological applications. However, the combinatorially vast chemical and configurational search space poses a significant…
Complex organic molecules are only detected toward a fraction of high-mass protostars. The goal of this work is to investigate whether high-mass disks can explain the lack of methanol emission from some massive protostellar systems. We…
Electron conduction through quasi-one-dimensional (1D) indium atomic wires on silicon (the Si(111)-4x1-In reconstruction) is clarified with the help of local structural analysis using scanning tunneling microscopy. The reconstruction has a…
Fast ionic conduction is a defining property of solid electrolytes for all-solid-state batteries. Previous studies have suggested that liquid-like cation motion associated with fast ionic transport can disrupt crystalline symmetry, thereby…
Fundamental understanding of ionic transport at the nanoscale is essential for developing biosensors based on nanopore technology and new generation high-performance nanofiltration membranes for separation and purification applications. We…
An optical phonon limited velocity model has been employed to investigate high-field transport in a selection of layered 2D materials for both, low-power logic switches with scaled supply voltages, and high-power, high-frequency…
We investigate the transferability of machine learning interatomic potentials across concentration variations in chemically similar systems, using aqueous potassium hydroxide solutions as a case study. Despite containing identical chemical…
Achieving control over the transport properties of charge-carriers is a crucial aspect of realizing high-performance electronic materials. In metal-halide perovskites, which offer convenient manufacturing traits and tunability for certain…