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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

In Situ Studies of Methanol Decomposition Over Cu(111) and Cu2O/Cu(111): Effects of Reactant Pressure, Surface Morphology, and Hot Spots of Active Sites

The dissociative adsorption of methanol was investigated on Cu(111) and ultrathin Cu 2 O films. We employed synchrotron-based Ambient Pressure X-ray Photoelectron Spectroscopy (AP-XPS) and Scanning Tunneling Microscopy (STM) to study the dynamics of gas–solid interactions, and calculations based on Density Functional Theory (DFT) were used to examine the reaction path. C 1s XPS spectra revealed that methanol underwent dissociative adsorption on plain Cu(111) to form methoxy (CH 3 O), formaldehyde (H 2 CO), and formate (HCOO) at a pressure range of 0.5–10 mTorr, with these species remaining on the surface after evacuation. This was accompanied by the appearance of a low coverage (~0.05 ML) of O ads in the O 1s which can be considered a highly active site for methanol activation. The high activity is apparent by a coverage of 0.8 ML of methoxy at room temperature. STM was unable to image these species at room temperature as they were highly mobile on metallic copper. In contrast, for CH 3 OH on Cu 2 O/Cu(111), STM showed clear hot spots for reaction and a complex array of adsorption structures. On the oxide substrate, there was decomposition of methanol to H 2 CO, CH 3 O, HCOO, and hydrocarbon species (CH x ) due to the subsequent interactions of methanol with lattice oxygen. Cu(111) remained entirely saturated with decomposition products under 10 mTorr of methanol (θ ≈ 0.97 ML), whereas the Cu 2 O overlayer was saturated at a much lower coverage (θ ≈ 0.30 ML). STM revealed rows and step edges of Cu 2 O decorated with decomposition products and metallic Cu islands ~5 nm in size. The difference in activity between Cu(111) and Cu 2 O/Cu(111) is attributed to the significant amount of O present on the oxide surface. Additionally, Density Functional theory (DFT) calculations described the XPS measurements well, showing a likely methanol dissociation to *CH 3 O and therefore a surface reduction. More importantly, the DFT results revealed that it was the chemisorbed oxygen on Cu 2 O/Cu(111) which oxidized the dissociated *CH 3 O to *HCOO and eventually CO 2 , while the reaction only involving upper oxygen on the Cu 2 O hexagonal ring led to the formation of H 2 CO.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Effects of Shockwave Pressures on Ultrafast Vibrational Energy Transfer in BNFF, a Hydrogen-Free Energetic Material

Energy conversion in energetic materials from shock-wave-induced lattice compression to bond breaking critically depends on vibrational coupling and energy transfer between intra- and intermolecular vibrations, though the details of the mechanisms remain unknown. Herein, we indirectly tune the strength of intermolecular interactions in 3,4-bis(3-nitrofurazan-4-yl)furoxan (BNFF), a hydrogen-free energetic material characterized by van der Waals interactions, by applying high static pressure using a diamond anvil cell and monitoring vibrational energy transfer (VET) with ultrafast broadband infrared pump–probe spectroscopy. As BNFF is compressed from ambient pressure to 9 GPa, we find that VET accelerates by ∼ 0.9 ps/GPa. Density functional theory is applied in tandem with experiments to assign mode character and elucidate VET pathways. In conclusion, we find that furazan ring O–N–O vibrations, which are high-frequency detonation-relevant vibrational modes, experience increased sensitivity to lattice compression under shockwave pressures. These findings provide new mechanistic insight into how intermolecular interactions govern the rate and selectivity of VET.

Energy transfer↗
DOE OSTI2021

Disentangling the Effects of Vapor Pressure Deficit and Soil Water Availability on Canopy Conductance in a Seasonal Tropical Forest During the 2015 El Niño Drought

In land models used in Earth system models, vegetation water stress is heuristically related to soil water matric potential, and root water uptake in soil layers is simply proportional to root density to meet the transpiration demand. The efficiency of roots utilizing deeper soil water under water stress cannot be well represented, but it is of critical importance for transpiration regulation and carbon flux. To improve modeling of tropical forest response to drought, a plant hydrodynamic scheme (HYDRO), adapted from a trait-based model in the Functionally Assembled Terrestrial Ecosystem Simulator (FATES), has been implemented in the Energy Exascale Earth System Model (E3SM) Land Model (ELM) to represent the hydraulic dynamics and root water uptake strategy. The adapted model conforms to the big-leaf photosynthesis model in ELM. Vegetation water stress in the model is a function of prognostic leaf water potential and is used to regulate stomatal conductance. Point simulations were performed at two tropical forest sites in the Amazon and Panama. Model sensitivity to the numerical solver, plant hydraulic traits, soil properties, and atmospheric forcing has been evaluated. Our results showed that, even though water stress factors calculated at our study sites using HYDRO are comparable to that simulated by the heuristic water stress model, soil moisture prediction is improved with soil water redistributions through roots. Simulated results using HYDRO is not as sensitive to plant hydraulic traits measured for different tree species as to the soil properties and atmospheric forcing. Simplified numerical solver may cause inaccuracy as to where roots uptake water. This study suggests that plant hydrodynamic representation is critical for improved simulations of soil moisture under water stresses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Equilibrium and non-equilibrium effects in high pressure phase transformations of carbon

The behavior of carbon in the range 1–100 GPa and 1–10 kK is central to problems in planetary interiors, inertial confinement fusion targets, and high-pressure synthesis of carbon-based materials, but experiments in this regime are difficult and often provide only indirect constraints on phase behavior. As a result, phase boundary loci, structure, and limits of metastability at high pressure remain uncertain. In this work, machine-learning enhanced atomistic simulations are used to address this knowledge gap. We determine the melt line up to 100 GPa, the graphite-diamond phase boundary up to the melt line, and analyze structure of the coexisting phases. We show that the coexisting liquid evolves smoothly with pressure without evidence for a first-order liquid–liquid transition. Orientation-resolved graphite melting simulations indicate that basal-plane interfaces develop a dewetting layer and undergo layer-by-layer melting, producing kinetic hysteresis and an apparent orientation dependence of the melt line. Non-equilibrium quenches from the melt are used to construct a kinetically limiting graphite–diamond phase boundary for rapid quenches from above the melt line, and show that graphite is metastable at pressures of up to ≈ 25 GPa. These results provide bounds on equilibrium and metastable behavior in carbon relevant for interpreting high-pressure experiments and for designing synthesis pathways to specific carbon microstructures.

Lyu, Yanjun [Department of Materials Science and E↗
DOE OSTI2023

Impact of hohlraum cooling on ignition metrics for inertial fusion implosions

This paper extends the evaluation of ignition metrics to include the impact of hohlraum cooling before peak implosion velocity in radiation driven implosions. First, we provide an extension of the results for the key hot spot stagnation quantities from the 2018 paper. The modified analytic expressions presented here match the Hydra results for these National Ignition Facility scale implosions both with and without hohlraum cooling before peak velocity if the effective ablation pressure P abl (effective) = P abl (t pv - 0.5 ns) is used in the analytic formulas, where t pv is the time of peak implosion velocity. Second, we provide an analysis that enables a comparison of the Hydra radiation hydrodynamics code calculations utilized here with the predictions of the analytic piston model of an ICF implosion, which focused on sensitivity to time duration of the hohlraum cooling phase before peak velocity (often called the “coast time”) and the shell radius at peak velocity R pv . Third, we provide a set of ignition metrics that are valid across a wide range of capsule designs valid for implosions both with and without hohlraum cooling before peak implosion velocity is reached.

42 ENGINEERING↗
DOE OSTI2020

Effects of radiation pressure on the evaporative wind of HD 209458b

ABSTRACT The role of radiation pressure in shaping exoplanet photoevaporation remains a topic of contention. Radiation pressure from the exoplanet’s host star has been proposed as a mechanism to drive the escaping atmosphere into a ‘cometary’ tail and explain the high velocities observed in systems where mass-loss is occurring. In this paper, we present results from high-resolution 3D hydrodynamic simulations of a planet similar to HD 209458b. We self-consistently launch a wind flowing outwards from the planet by calculating the ionization and heating resulting from incident high-energy radiation, and account for radiation pressure. We first present a simplified calculation, setting a limit on the Lyman-α flux required to drive the photoevaporated planetary material to larger radii and line-of-sight velocities. We then present the results of our simulations, which confirm the limits determined by our analytic calculation. We thus demonstrate that, within the limits of our hydrodynamic simulation and for the Lyman-α fluxes expected for HD 209458, radiation pressure is unlikely to significantly affect photoevaporative winds or to explain the high velocities at which wind material is observed, though further possibilities remain to be investigated.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

effect of ambient pressure on the behavior of single-component fuels in a gasoline multi-hole injector

The injection characteristics of neat ethanol and pure isooctane are studied under different ambient pressure and temperature conditions. Injection underflash-boiling conditions can enhance liquid atomization and evaporation, providing the possibility of improvement in the fuel/air mixing. These superheated conditions often introduce phenomena that are not taken into account in the standard modeling of sprays for engine applications. The present work proposes a numerical investigation of the behavior of Engine Combustion Network's 8-hole spray-G injector, starting at the subcooled nominal condition and reducing the ambient pressure at constant low temperature to reach the flare flash-boiling condition. To initialize the properties of the injected fuel, the flow in the nozzle is simulated with a Eulerian approach, handling the two phases with a mixture model and the phase change, due to cavitation and flash boiling, with the Homogenous Relaxation Model. A map of the mixture's kinematic and thermal behavior is obtained at the interface between the injector and the chamber to initialize the Lagrangian simulations. A literature-based vaporization model is implemented to obtain the proper description of the characteristic features of a multi-hole spray under super-heated conditions, like plume-plume interaction. The numerical representation of the spray is validated in terms of penetration and radial spreading on DBI images, reproducing the light attenuation profiles caused by the presence of the liquid spray. Simulations show that coupled nozzle flow and spray calculations capture the spray morphology and shape better compared to calculations performed without considering the nozzle flow simulation details, especially under flare flash conditions.

Nocivelli, Lorenzo↗