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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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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Physical Model for Understanding the Activation of MoS 2 Basal‐Plane Sulfur Atoms for the Hydrogen Evolution Reaction

Abstract Weak binding of hydrogen atoms to the 2H‐MoS 2 basal plane renders MoS 2 inert as an electrocatalyst for the hydrogen evolution reaction. Transition‐metal doping can activate neighboring sulfur atoms in the MoS 2 basal plane to bind hydrogen more strongly. Our theoretical studies show strong variation in the degree of activation by dopants across the 3d transition‐metal series. To understand the trends in activation, we propose a model based on the electronic promotion energy required to partially open the full valence shell of a local S atom and therefore enable it to bond with a H atom. In general, the promotion is achieved through an electron transfer from the S to neighboring metal‐atom sites. Furthermore, we demonstrate a specific, electronic‐structure‐based descriptor for the hydrogen‐binding strength: Δ dp , the local interband energy separation between the lowest empty d‐states on the dopant metal atoms and occupied p‐states on S. This model can be used to provide guidelines for chalcogen activation in future catalyst design based on doped transition‐metal dichalcogenides.

Liu, Mingjie↗
DOE OSTI2018

A Physical Model to Study the Effects of Nozzle Design on Dispersed Two-Phase Flows in a Slab Mold Casting Ultra-Low-Carbon Steels

The effects of nozzle design on dispersed, two-phase flows of the steel-argon system in a slab mold are studied using a water-air model with particle image velocimetry and ultrasound probe velocimetry techniques. Three nozzle designs were tested with the same bore size and different port geometries, including square (S), special bottom design with square ports (U), and circular (C). The meniscus velocities of the liquid increase two- or threefold in two-phase flows regarding one-phase flows using low flow rates of the gas phase. This effect is due to the dragging effects on bubbles by the liquid jets forming two-way coupled flows. Liquid velocities (primary phase) along the narrow face of the mold also are higher for two-phase flows. Flows using nozzle U are less dependent on the effects of the secondary phase (air). The smallest bubble sizes are obtained using nozzle U, which confirms that bubble breakup is dependent on the strain rates of the fluid and dissipation of kinetic energy in the nozzle bottom and port edges. Through dimensionless analysis, it was found that the bubble sizes are inversely proportional to the dissipation rate of the turbulent kinetic energy, ε{sup 0.4}. A simple expression involving ε, surface tension, and density of metal is derived to scale up bubble sizes in water to bubble sizes in steel with different degrees of deoxidation. The validity of water-air models to study steel-argon flows is discussed. Prior works related with experiments to model argon bubbling in steel slab molds under nonwetting conditions are critically reviewed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Multi-physics modeling of injected nanoparticles effect on remediation of CO 2 leakage through cracks

One potential risk in CO 2 sequestration is the leakage of carbon dioxide, which can result in contamination of underground water, creating potential threats to existing ecosystems. The common leakage pathway is through the pre-existing fractures or discontinuities within cement in the wellbore, incurred by the environmental conditions imposed on the cement. Injecting nanoparticles into pre-existing cracks is one of the most recently proposed ideas for mitigating fracture propagation in cement CO 2 sequestration. To demonstrate the feasibility of this new technology, a numerical approach was taken in this work, as it is challenging to investigate it in a laboratory setting. We proposed a coupled ALE (Arbitrary Lagrangian–Eulerian)–DEM (Discrete Element Method)–peridynamic modeling strategy within the LS-Dyna package to investigate the intertwined interaction among the CO 2 fluid flow, native fluid (e.g., brine), particle clusters, and cracks within the cement. The numerical results demonstrate that injected nanoparticles can effectively reduce the pressure exerted on the crack surface. Accordingly, the potential fracture propagation at the crack tip would be reduced compared to corresponding cases without nanoparticels as pressurized by fluid flow. This result verifies the effectiveness of proposed nanoparticle injection technology. Finally, using this established modeling strategy, the effect of filling particles on the fracture mitigation for different crack geometries (e.g. particle cluster patterns, aspect ratio of crack aperture and length) and CO 2 reservoir pressure are examined. The result shows that injected particles successfully reduce the fracture propagation in these scenarios.

42 ENGINEERING↗
DOE OSTI2011

Search for non-standard model physics in rare decays at the Tevatron

In this proceeding we report the most recent results from the CDF and D0 collaborations on the rare decays of b-mesons. The presented results show a new D0 limit for {Beta}(B{sub s}{sup 0} {yields} {mu}{sup +}{mu}{sup -}) that represent the best single measurement on this mode so far, an update of the {Beta}(B{sub s}{sup 0} {yields} {phi}{phi}) with, for the first time, an angular analysis on the final state, a new measurement of the {Beta}(B{sup 0} {yields} K*{sup 0} {mu}{sup +}{mu}{sup -}) and {Beta}(B{sup +} {yields} K{sup +} {mu}{sup +}{mu}{sup -}) with an interesting measurement on the forward-backward asymmetry for those channels and the first observation of the {Beta}(B{sub s}{sup 0} {yields} {phi}{mu}{sup +}{mu}{sup -}).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Physics model validation of propane and methane for Hydrogen Plus Other Alternative Fuels Risk Assessment Models (HyRAM+)

HyRAM+ is a toolkit that includes fast-running models for the unconstrained (i.e., no wall interactions) dispersion and flames for non-premixed fuels. The models were developed for use with hydrogen, but the toolkit was expanded to include propane and methane in a recent release. Here, in this work we validate the dispersion and flame models for these additional fuels, based on reported literature data. The validation efforts spanned a range of release conditions, from subsonic to underexpanded jets and flames for a range of mass flow rates. In general, the dispersion model works well for both propane and methane although the width of the jet/plume is predicted to be wider than observed in some cases. The flame model tends to over-predict the induced buoyancy for low-momentum flames, while the radiative heat flux agrees with the experimental data reasonably well, for both fuels. The models could be improved but give acceptable predictions for propane and methane behavior for the purposes of risk assessment.

33 ADVANCED PROPULSION SYSTEMS↗