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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Distribution Tendencies of Noble Metals on Fe(100) Using Lattice Gas Cluster Expansions
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First-Principles Dissociation Pathways of BCl 3 on the Si(100)-2 × 1 Surface
BCl 3 is a promising acceptor precursor for atomic-precision δ-doping of silicon, as it has been observed to rapidly dissociate into boron doped into the silicon surface and surface chlorine, which can be removed upon annealing. The chemical pathway and the resulting kinetics, through which BCl 3 adsorbs and dissociates on silicon, however, have only been partially explained. Here, in this work, we use density functional theory to expand the dissociation reactions of BCl 3 to include reactions that take place across multiple silicon dimer rows and reactions which end in a bare B atom either at the surface, substituted for a surface silicon, or in a subsurface position. We further simulate the resulting scanning tunneling microscopy images for each of these BCl x dissociation fragments, demonstrating that they often display distinct features that may allow for relatively confident experimental identification. Finally, we input the full dissociation pathway for BCl 3 into a kinetic Monte Carlo model, which simulates realistic reaction pathways as a function of environmental conditions, such as the pressure and temperature of dosing. We find that BCl 2 is broadly dominant at low temperatures, while high temperatures and ample space on the silicon surface for dissociation encourage the formation of bridging BCl fragments and B substitutions on the surface. This work provides the chemical mechanisms for understanding atomic-precision doping of Si with B, enabling a number of relevant quantum applications, such as bipolar nanoelectronics, acceptor-based qubits, and superconducting Si.
Vapor-Phase Halogenation of Hydrogen-Terminated Silicon(100) Using N -Halogen-succinimides
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Approaching 100% Selectivity at Low Potential on Ag for Electrochemical CO 2 Reduction to CO Using a Surface Additive
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Understanding the Effect of Ni-Substitution on the Oxygen Evolution Reaction of (100) IrO[subscript
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Correlating the Reverse Water–Gas Shift Reaction with Surface Chemistry: The Influence of Reactant Gas Exposure to Ni(100)
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Reaction of Dichlorophenylborane with H–Si(100)
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Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions
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Solar, Atmospheric, and Volcanic Impacts on 10 Be Depositions in Greenland and Antarctica During the Last 100 Years
Cosmogenic radionuclides (e.g., 10 Be) from ice cores are a powerful tool for solar reconstructions back in time. However, superimposed on the solar signal, other factors like weather/climate and volcanic influences on 10 Be can complicate the interpretation of 10 Be data. A comprehensive study of 10 Be records over the recent period, when atmospheric 10 Be production and meteorological conditions are relatively well-known, can improve our interpretation of 10 Be records. Here we conduct a systematic study of the production and climate/volcanic signals in Antarctica and Greenland 10 Be records, including a new 10 Be record from the East GReenland Ice-core Project site. Greenland and Antarctica records show significant decreasing trends (5%–6.5%/decade) for 1900–1950, which is comparable with the expected production rate inferred from sunspot observations. By comparing 10 Be records with reanalysis data and atmospheric circulation patterns, 10 Be records from Southern/Southeastern Greenland are significantly correlated with the Scandinavia pattern. Stacking 10 Be records from different locations can enhance the production signal. However, this approach is not always straightforward as uncertainties in some records can lead to a weaker solar signal. A strategy can be employed to select records for the bipolar stack by comparing Greenland records with Antarctica records, assuming the shared signal is a production signal. Finally, we observe significant increases (36%–64%) in 10 Be depositions in Greenland related to the Agung eruption. This large increase in Greenland 10 Be records after the Agung eruption, could be partly explained by the enhanced air mass transport from mid-latitudes coinciding with the decreased precipitation en-route.
Navigating the Noise: Bringing Clarity to ML Parameterization Design With O $\boldsymbol{\mathcal{O}}$(100) Ensembles
Abstract Machine‐learning (ML) parameterizations of subgrid processes (here of turbulence, convection, and radiation) may one day replace conventional parameterizations by emulating high‐resolution physics without the cost of explicit simulation. However, uncertainty about the relationship between offline and online performance (i.e., when integrated with a large‐scale general circulation model) hinders their development. Much of this uncertainty stems from limited sampling of the noisy, emergent effects of upstream ML design decisions on downstream online hybrid simulation. Our work rectifies the sampling issue via the construction of a semi‐automated, end‐to‐end pipeline for size ensembles of hybrid simulations, revealing important nuances in how systematic reductions in offline error manifest in changes to online error and online stability. For example, removing dropout and switching from a Mean Squared Error to a Mean Absolute Error loss both reduce offline error, but they have opposite effects on online error and online stability. Other design decisions, like incorporating memory, converting moisture input from specific humidity to relative humidity, using batch normalization, and training on multiple climates do not come with any such compromises. Finally, we show that ensemble sizes of may be necessary to reliably detect causally relevant differences online. By enabling rapid online experimentation at scale, we can empirically settle debates regarding subgrid ML parameterization design that would have otherwise remained unresolved in the noise.
In-flight positional and energy use data set of a DJI Matrice 100 quadcopter for small package delivery
Abstract We autonomously directed a small quadcopter package delivery Uncrewed Aerial Vehicle (UAV) or “drone” to take off, fly a specified route, and land for a total of 209 flights while varying a set of operational parameters. The vehicle was equipped with onboard sensors, including GPS, IMU, voltage and current sensors, and an ultrasonic anemometer, to collect high-resolution data on the inertial states, wind speed, and power consumption. Operational parameters, such as commanded ground speed, payload, and cruise altitude, were varied for each flight. This large data set has a total flight time of 10 hours and 45 minutes and was collected from April to October of 2019 covering a total distance of approximately 65 kilometers. The data collected were validated by comparing flights with similar operational parameters. We believe these data will be of great interest to the research and industrial communities, who can use the data to improve UAV designs, safety, and energy efficiency, as well as advance the physical understanding of in-flight operations for package delivery drones.
Ab initio modeling of H 2 S dissociative chemisorption on Ag(100)
Natural sulfidation of silver nanomaterials can passivate the surface, while preserving desirable optical and electrical properties, which is beneficial for limiting Ag + release and cytotoxicity.
Investigations of the stability of etched or platinized p-InP(100) photocathodes for solar-driven hydrogen evolution in acidic or alkaline aqueous electrolytes
Here, the stability of p-InP photocathodes performing the hydrogen-evolution reaction (HER) has been evaluated in contact with either 1.0 M H 2 SO 4 (aq) or 1.0 M KOH(aq), with a focus on identifying corrosion mechanisms. Stability for the solar-driven HER was evaluated using p-InP electrodes that were either etched or coated with an electrodeposited Pt catalyst (p-InP/Pt). Variables such as trace O 2 were systematically controlled during the measurements. Changes in surface characteristics after exposure to electrochemical conditions as well as electrode dissolution processes were monitored using X-ray photoelectron spectroscopy (XPS) and inductively coupled plasma mass spectrometry (ICP-MS). In either H 2 SO 4 or KOH, etched p-InP photoelectrodes corroded cathodically under illumination, forming metallic In 0 at the electrode surface. In contrast, electrodeposition of Pt kinetically stabilized illuminated p-InP photocathodes in both H 2 SO 4 and KOH by inhibiting the cathodic corrosion pathway. Notably, when held at 0 V vs. the reversible hydrogen electrode (RHE) in 1.0 M H 2 SO 4 (aq), p-InP/Pt exhibited a stable current density (J) of ~–18 mA cm –2 for >285 h under simulated 1 Sun illumination. The long-term current density vs. potential (J–E) behavior at pH 0 and pH 14 of p-InP/Pt photocathodes correlated with changes in the surface chemistry as well as the dissolution of p-InP. In acidic media, the J–E behavior of p-InP/Pt photocathodes remained nearly constant with time, but the surface of a p-InP/Pt electrodes gradually turned P-rich via a slow and continuous leaching of In ions. In alkaline electrolyte, the surface of p-InP/Pt electrodes was passivated by formation of an InO x layer that exhibited negligible dissolution but led to a substantial degradation in the J–E characteristics. Consequently, changes in the catalytic kinetics and surface stoichiometry are both important considerations for determining the corrosion chemistry and the long-term operational stability of InP photoelectrodes.
Carbon content drives high temperature superconductivity in a carbonaceous sulfur hydride below 100 GPa
Carbon concentration greatly influences structural and electronic properties of carbonaceous sulfur hydride, almost halving the pressure required for high-TC superconductivity.
First principles simulations of MgO(100) surface hydration at ambient conditions
Developing a better understanding of water ordering and hydroxylation at oxide mineral surfaces is important across a breath of application spaces.