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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Corrected Moments in Antenna Coordinates (CMAC) Technical Report

Various corrections are needed in order to extract the best value of the measurements from the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) User Facility’s scanning precipitation radars. The Corrected Moments in Antenna Coordinates (CMAC) Value-Added Product provides an application chain for providing radar moments that are corrected for artifacts such as aliasing, attenuation, multi-trip echoes, and beam blockage. This technical report provides details on the entire process of correcting the ARM scanning precipitation radar data using CMAC. CMAC has been used at multiple ARM sites and ARM Mobile Facility deployments including the Tracking Aerosol Convection Interactions Experiment (TRACER), Cloud, Aerosol, and Complex Terrain Interactions (CACTI), and the Surface Atmosphere Integrated Laboratory (SAIL).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Controlling Oxidation of Nb in Oxygen Abundant Environments

Modern particle accelerators depend on Superconducting Radio Frequency (SRF) cavities made from high-purity niobium (Nb) to achieve optimal performance, including high quality factors and strong accelerating gradients. However, when exposed to air, niobium naturally forms a complex oxide layer that can introduce surface imperfections and carbon contamination. This work examines an alternative oxidation strategy under oxygen-rich conditions to better regulate the oxide formation process. The ultimate objective is to improve surface uniformity and cleanliness, thereby reducing defect density and enhancing performance. We used Confocal Microscopy, Scanning Electron Microscopy (SEM), and X-Ray Photoelectron Spectroscopy (XPS) to analyze surface changes. We used standard metrics, like Arithmetic Average Roughness (Ra) and Root Mean Square (Rq). Three oxidation methods were applied: short, extended, and a repeated HF and H₂O₂ oxidation process. Preliminary results show promising reductions in carbon contamination and surface defects.

Romero, Juan [Fermilab]↗
DOE OSTI2017

Methanol Formation via Oxygen Insertion Chemistry in Ices

We present experimental constraints on the insertion of oxygen atoms into methane to form methanol in astrophysical ice analogs. In gas-phase and theoretical studies this process has previously been demonstrated to have a very low or nonexistent energy barrier, but the energetics and mechanisms have not yet been characterized in the solid state. We use a deuterium UV lamp filtered by a sapphire window to selectively dissociate O{sub 2} within a mixture of O{sub 2}:CH{sub 4} and observe efficient production of CH{sub 3}OH via O({sup 1}D) insertion. CH{sub 3}OH growth curves are fit with a kinetic model, and we observe no temperature dependence of the reaction rate constant at temperatures below the oxygen desorption temperature of 25 K. Through an analysis of side products we determine the branching ratio of ice-phase oxygen insertion into CH{sub 4}: ∼65% of insertions lead to CH{sub 3}OH, with the remainder leading instead to H{sub 2}CO formation. There is no evidence for CH{sub 3} or OH radical formation, indicating that the fragmentation is not an important channel and that insertions typically lead to increased chemical complexity. CH{sub 3}OH formation from O{sub 2} and CH{sub 4} diluted in a CO-dominated ice similarly shows no temperature dependence, consistent with expectations that insertion proceeds with a small or nonexistent barrier. Oxygen insertion chemistry in ices should therefore be efficient under low-temperature ISM-like conditions and could provide an important channel to complex organic molecule formation on grain surfaces in cold interstellar regions such as cloud cores and protoplanetary disk midplanes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A parameterization of sub-grid topographical effects on solar radiation in the E3SM Land Model (version 1.0): implementation and evaluation over the Tibetan Plateau

Abstract. Topography exerts significant influences on the incoming solar radiation at the land surface. A few stand-alone regional and global atmospheric models have included parameterizations for sub-grid topographic effects on solar radiation. However, nearly all Earth system models (ESMs) that participated in the Coupled Model Intercomparison Project (CMIP6) use a plane-parallel (PP) radiative transfer scheme that assumes that the terrain is flat. In this study, we incorporated a well-validated sub-grid topographic (TOP) parameterization in the Energy Exascale Earth System Model (E3SM) Land Model (ELM) version 1.0 to quantify the effects of sub-grid topography on solar radiation flux, including the shadow effects and multi-scattering between adjacent terrain. We studied the role of sub-grid topography by performing ELM simulations with the PP and TOP schemes over the Tibetan Plateau (TP). Additional ELM simulations were performed at multiple spatial resolutions to investigate the role of spatial scale on sub-grid topographic effects on solar radiation. The Moderate Resolution Imaging Spectroradiometer (MODIS) data was used to compare with the ELM simulations. The results show that topography has non-negligible effects on surface energy budget, snow cover, snow depth, and surface temperature over the TP. The absolute differences in surface energy fluxes for net solar radiation, latent heat flux, and sensible heat flux between TOP and PP exceed 20, 10, and 5 W m−2, respectively. The differences in land surface albedo, snow cover fraction, snow depth, and surface temperature between TOP and PP exceed 0.1, 0.1, 10 cm, and 1 K, respectively. The magnitude of the sub-grid topographic effects is dependent on seasons and elevations and is also sensitive to the spatial scales. Although the sub-grid topographic effects on solar radiation are larger with more spatial details at finer spatial scales, they cannot be simply neglected at coarse spatial scales. When compared to MODIS data, incorporating the sub-grid topographic effects overall reduces the biases of ELM in simulating surface energy balance, snow cover, and surface temperature, especially in the high-elevation and snow-covered regions over the TP. The inclusion of sub-grid topographic effects on solar radiation parameterization in ELM will contribute to advancing our understanding of the role of the surface topography on terrestrial processes over complex terrain.

Hao, Dalei (ORCID:0000000334979774)↗
DOE OSTI2021

A Parameterization of Sub-grid Topographical Effects on Solar Radiation in the E3SM Land Model (Version 1.0): Implementation and Evaluation Over the Tibetan Plateau

Topography exerts significant influences on the incoming solar radiation at the land surface. A few stand-alone regional and global atmospheric models have included parameterizations for sub-grid topographic effects on solar radiation. However, nearly all Earth System Models (ESMs) that participated in the Coupled Model Intercomparison Project (CMIP6) use a plane-parallel (PP) radiative transfer scheme that assumes the terrain is flat. In this study, we incorporated a well-validated sub-grid topographic (TOP) parameterization in the Energy Exascale Earth System Model (E3SM) Land Model (ELM) version 1.0 to quantify the effects of sub-grid topography on solar radiation flux, including the shadow effects and multi-scattering between adjacent terrain. The Moderate Resolution Imaging Spectroradiometer (MODIS) data was used to evaluate the performance of ELM. We studied the role of sub-grid topography by performing ELM simulations with the PP and TOP schemes over the Tibetan Plateau (TP). Additional ELM simulations were performed at multiple spatial resolutions to investigate the role of spatial scale on sub-grid topographic effects on solar radiation. When compared to MODIS data, incorporating the sub-grid topographic effects overall reduces the biases of ELM in simulating surface energy balance, snow cover and surface temperature especially in the high-elevation and snow-cover regions over the TP. Topography has non-negligible effects on surface energy budget, snow cover, and surface temperature over the TP. The absolute differences in surface energy fluxes for net solar radiation, latent heat flux, and sensible heat flux between TOP and PP exceed 20 W/m 2 , 10 W/m 2 , and 5 W/m 2 , respectively. The differences in land surface albedo, snow cover fraction, and surface temperature between TOP and PP exceed 0.1, 20%, and 1K, respectively. The magnitude of the sub-grid topographic effects is dependent on seasons and elevations, and is also sensitive to the spatial scales. Although the sub-grid topographic effects on solar radiation are more significant with more spatial details at finer spatial scales, they cannot be simply neglected at coarse spatial scales. The inclusion of sub-grid topographic effects on solar radiation parameterization in ELM will contribute to advancing our understanding of the role of the surface topography on terrestrial processes over complex terrain.

58 GEOSCIENCES↗
DOE OSTI2020

Next-Generation Ecosystem Experiments–Arctic Flyer

An important challenge for Earth system models (ESMs) is to accurately represent land surface and subsurface processes and their complex interactions. This is true for all regions of the world, but is especially important for high-latitude Arctic ecosystems that are characterized by ice-rich landscapes where topography, hydrology, vegetation, and biogeochemistry are inexplicitly linked. To address this challenge, the Terrestrial Ecosystem Science (TES) program within the Department of Energy’s (DOE) Office of Biological and Environmental Research (BER) is supporting a next-generation ecosystem experiments project in the Arctic (NGEE–Arctic).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Challenges in simulating ground interacting nuclear explosions

This paper summarizes recent above-ground nuclear explosion simulations as part of a broader effort to better characterize conditions within a fireball that may influence the chemical evolution of bomb materials and other materials entrained from the local explosion environment. A critical component of this work is validation against historic footage of atmospheric testing, requiring that we understand how the frequency-dependent sensitivity of the utilized film footage influences data captured in such images. We focus first on the early physics of a nuclear explosion in the atmosphere before discussing some of the technical challenges we seek to capture in late-time models that include more complex emplacement conditions and subsurface features. We discuss required physics packages (compressible hydrodynamics, radiation transport, as well as necessary ancillary tables such as equations of state (EOS) and opacities). Additionally, we note reasonable “shortcuts” one may make and their limitations, e.g., using ideal gas EOS, replacing spectrally resolved radiation with spectrally averaged radiation, and exchanging deterministic transport with diffusion. We then discuss an approach to achieving an equilibrated initial stress state for problems where buoyancy and subsurface lithostatic stress are important. Our methodology is presented in the context of LLNL’s ALE3D multiphysics code but may readily be implemented in other codes. In this paper, we start with a description of the challenges of NUDET simulations, followed by a presentation of the simulated intensity (flux) as it would appear on an analysis of the Dixie test. We then progressively introduce additional complexity in subsequent sections (near-surface burst and gravity initialization) before concluding.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Results of the CHF-SERTTA In-Pile Transient Boiling Experiments at TREAT

To advance the current understanding of heat transfer between nuclear fuel rod cladding and the surrounding coolant under transient scenarios involving critical heat flux (CHF), the CHF-Static Environment Rodlet Transient Test Apparatus (CHFSERTTA), an in-pile experiment, was developed for and irradiated in the Transient Reactor Test (TREAT) facility at Idaho National Laboratory. The CHF-SERTTA experiment consists of a hollow, borated stainless steel rod submerged in a static water pool. The rod, heated via the (n, a) reaction in boron-10, was designed for investigating in-pile transient heat transfer between the rod surface and the coolant, avoiding the complexity of including the heat transfer between the fuel, gas gap, and cladding in typical light-water reactor (LWR) fuel rods. The instrumentation package for CHF-SERTTA focused on capturing those data that best describe the heat transfer behaviour between the rod and coolant. This paper outlines the CHFSERTTA experiment design and presents the initial results of the experiment campaign.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Theoretical modeling of the interaction of phenylacetylene and styrene molecules with Pd{111}

The DFT-PBE method was used to calculate the structural and energy characteristics of all possible adsorption complexes of phenylacetylene (PA) and styrene (St) molecules with the Pd{111} surface. According to the calculations, the acetylene group of the PA molecule in the energetically preferred complexes is bound to three or four Pd atoms and the plane of the phenyl ring is parallel to the Pd surface. In the case of deficiency of fcc sites, the phenyl ring of the PA molecule is displaced from the Pd{111} surface. The number of Pd atoms required for the compact adsorption of two PA molecules is the same as that for the adsorption of one St molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Absolute Molecular Orientation of Isopropanol at Ceria (100) Surfaces: Insight into Catalytic Selectivity from the Interfacial Structure

The initial mechanistic steps underlying heterogeneous chemical catalysis can be described in a framework where the composition, structure, and orientation of molecules adsorbed to reactive interfaces are known. However, extracting this vital information is the limiting step in most cases due in part to challenges in probing the interfacial monolayer with enough chemical specificity to characterize the surface molecular constituents. These challenges are exacerbated at complex or spatially heterogeneous interfaces where competing processes and a distribution of local environments can uniquely drive chemistry. To address these limitations, this work presents a distinctive combination of materials synthesis, surface specific optical experiments, and theory to probe and understand molecular structure at catalytic interfaces. Specifically, isopropanol was adsorbed to surfaces of the model CeO 2 catalyst that were synthesized with only the (100) facet exposed. Vibrational sum-frequency generation was used to probe the molecular monolayer, and with the guidance of density functional theory calculations, was used to extract the structure and absolute molecular orientation of isopropanol at the CeO 2 (100) surface. Our results show that isopropanol is readily deprotonated at the surface, and through the measured absolute molecular orientation of isopropanol, we obtain new insight into the selectivity of the (100) surface to form propylene. Our findings reveal key insight into the chemical and physical phenomena taking place at pristine interfaces thereby pointing to intuitive structural arguments to describe catalytic selectivity in more complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Hidden non-collinear spin-order induced topological surface states

Abstract Rare-earth monopnictides are a family of materials simultaneously displaying complex magnetism, strong electronic correlation, and topological band structure. The recently discovered emergent arc-like surface states in these materials have been attributed to the multi-wave-vector antiferromagnetic order, yet the direct experimental evidence has been elusive. Here we report observation of non-collinear antiferromagnetic order with multiple modulations using spin-polarized scanning tunneling microscopy. Moreover, we discover a hidden spin-rotation transition of single-to-multiple modulations 2 K below the Néel temperature. The hidden transition coincides with the onset of the surface states splitting observed by our angle-resolved photoemission spectroscopy measurements. Single modulation gives rise to a band inversion with induced topological surface states in a local momentum region while the full Brillouin zone carries trivial topological indices, and multiple modulation further splits the surface bands via non-collinear spin tilting, as revealed by our calculations. The direct evidence of the non-collinear spin order in NdSb not only clarifies the mechanism of the emergent topological surface states, but also opens up a new paradigm of control and manipulation of band topology with magnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Kinetics of low-temperature methane activation on IrO 2 (1 1 0): Role of local surface hydroxide species

The ability of the IrO 2 (1 1 0) surface to promote CH 4 activation at low temperatures (~150 K) suggests possibilities for developing IrO 2 -based catalysts to selectively convert light alkanes to high-value chemicals. In this study, we present experimental results and microkinetic simulations, based on density functional theory (DFT) calculations, of temperature programmed reaction spectra (TPRS) obtained for CH 4 σ-complexes adsorbed on IrO 2 (1 1 0), and focus on clarifying how surface OH groups modify the branching between CH 4 desorption, activation and subsequent reactions during TPRS. Our DFT results predict that surface OH groups strongly destabilize CH 4 σ-complexes on IrO 2 (1 1 0) in addition to deactivating surface O-atoms that are needed to achieve CH 4 activation at low temperature. We demonstrate that a microkinetic model that incorporates the influence of surface OH groups on the CH 4 binding and reactivity reproduces experimental TPRS results which show that adsorbed CH 4 σ-complexes preferentially dissociate at low CH 4 coverage, but that an increasing fraction of the adsorbed CH 4 desorbs at low temperature (~120 K) with increasing initial CH 4 or H coverage. The simulations reveal that low-temperature CH4 desorption during TPRS arises primarily from CH 4 σ-complexes that are kinetically-trapped between adjacent surface OH groups, and are thus destabilized and unable to access reactive O-atoms. In addition, when the effect of adjacent OH groups is incorporated we find that the PBE-D3 functional incorporating dispersion provides CH 4 binding energies that agree more closely with that obtained from the TPRS experiments. Overall, our results demonstrate that the local effect of adjacent OH groups must be incorporated into any microkinetic models to properly capture the selectivity between extensive and partial oxidation in alkane conversion on IrO 2 (1 1 0) under reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Surface chemical defence of the eelgrass Zostera marina against microbial foulers

Plants rely on both mechanical and chemical defence mechanisms to protect their surfaces against microorganisms. The recently completed genome of the eelgrass Zostera marina , a marine angiosperm with fundamental importance for coastal ecosystems, showed that its re-adaptation from land to the sea has led to the loss of essential genes (for chemical communication and defence) and structural features (stomata and thick cuticle) that are typical of terrestrial plants. This study was designed to understand the molecular nature of surface protection and fouling-control strategy of eelgrass against marine epiphytic yeasts. Different surface extraction methods and comparative metabolomics by tandem mass spectrometry (LC-MS/MS) were used for targeted and untargeted identification of the metabolite profiles of the leaf surface and the whole tissue extracts. Desorption electrospray ionization-imaging mass spectrometry (DESI-IMS) coupled with traditional bioassays revealed, for the first time, the unique spatial distribution of the eelgrass surface-associated phenolics and fatty acids, as well as their differential bioactivity against the growth and settlement of epiphytic yeasts. This study provides insights into the complex chemical defence system of the eelgrass leaf surface. It suggests that surface-associated metabolites modulate biotic interactions and provide chemical defence and structural protection to eelgrass in its marine environment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Effect of reducible oxide–metal cluster charge transfer on the structure and reactivity of adsorbed Au and Pt atoms and clusters on anatase TiO 2

We carried out density functional theory calculations to study the influence of oxide–metal charge transfers on the structure, energetics, and reactivity of Au and Pt atoms, dimers, and trimers adsorbed on the (101) surface of reduced anatase TiO 2 . Pt clusters interact much more strongly with the TiO 2 support than Au clusters, and, with the exception of single Pt adatoms, generally behave as electron acceptors on reduced TiO 2 , whereas Au clusters can both accept and donate charge on the reduced surface. The reactivity of the supported clusters was probed by considering their interaction with CO and co-adsorbed O 2 . The effect of surface reduction on the interaction with CO is particularly significant when the CO adsorption site is an interfacial metal atom directly in contact with the TiO 2 surface and/or in the presence of co-adsorbed O 2 . Pt clusters interact strongly with co-adsorbed O 2 and form Pt–O 2 complexes that can easily accept electrons from reduced surfaces. In contrast, Au clusters donate charge to co-adsorbed O 2 even in the presence of excess electrons from a reduced support. In conclusion, the computed differences in the properties of the supported Pt and Au clusters are consistent with several experimental observations and highlight the important role of excess surface electrons in the behavior of supported metal catalysts on reducible oxides

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Unraveling the Formation Mechanism of a Hybrid Zr-Based Chemical Conversion Coating with Organic and Copper Compounds for Corrosion Inhibition

Environmental-friendly chromate-free, zirconium (Zr)-based conversion coating is a promising green technology for corrosion protection. Additives in the surface treatment provides critical functionalities and performance improvements; however, mechanistic understanding as of how the additives influence the coatings remains unclear. In this study, a new organic-inorganic hybrid Zrbased conversion coating which combines copper (Cu) compounds and polyamidoamine (PAMAM), taking advantages of a complementary nature of organic and inorganic additives. Here, a multimodal approach combining electron and X-ray characterization is applied to study the interaction of Cu 2+ and PAMAM and the resulting impacts on the coating formation. Adding PAMAM changed the surface morphology, thickness, distribution of Cu in the cluster and void formation of the coatings. High PAMAM (100-200 pm) leads to little conversion coating formation, and low PAMAM (0-25 ppm) shows voids formation under the coatings. Moreover, PAMAM incorporates in the coating in a form of PAMAM-Cu complex with a higher concentration towards the surface, provides an organic layer at the surface of the coating. X-ray absorption near-edge structure (XANES) spectroscopy shows a difference between the conventional and hybrid coating treatments in an alkaline solution to simulate the E-coat process, suggesting the contribution of PAMAM in the enhanced chemical stability in an alkaline environment. Therefore, an intermediate range of addition of PAMAM (50 ppm) is optimal to 1) avoid excessive voids formation, 2) promote some Cu cluster formation and thus enhancing the Zr-based coating formation and 3) incorporate organic components into the coating to improve the adhesion of the subsequent coatings. Overall, this work furthers our knowledge on the formation mechanism of an effective and environmentally friendly hybrid conversion coating for corrosion inhibition, demonstrating a critical processing-structureproperty relationship. This study will benefit future development of green and effective surface treatment technology.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Excimer Emission of Acridine Orange Adsorbed on Gadolinium-Yttrium Orthovanadate Nanoparticles

Studying the complexes of inorganic nanoparticles – organic dye molecules is of great importance for their theranostics application. In this paper, we report gadolinium-yttrium orthovanadate nanoparticles (VNPs) – Acridine Orange (AO) complex formation in water solutions. To study the interactions between VNPs and AO, the methods of steady-state and time-resolved spectroscopy were used. It was shown that in aqueous solutions containing VNPs, AO aggregation takes place with a sandwich-like stacking of AO molecules in the near-surface layer of VNPs. The VNPs–AO complex formation causes significant changes in the AO fluorescence spectrum, namely, the appearance of a new broad, structureless band in the long-wavelength spectral edge, which was not observed in AO spectrum in a pure water solution. By analyzing of the absorption, fluorescence excitation spectra and fluorescence decay, the static excimer origin of the long-wavelength fluorescence band has been established.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Flashback characterization of additively manufactured swirl-stabilized fuel injector with varying surface roughness

This work investigates the effects of as-built surface roughness on the flashback propensity in additively manufactured (AM) swirl-stabilized lean premixed (LPM) fuel injectors. Adoption of AM for rapid prototyping and fabrication of complex fuel-flexible injector designs requires investigating surface roughness effects on the flow and flame stability characteristics of the combustor. Wall roughness increases the near-wall shear, which could alter the boundary layer structure and change the propensity for flame flashback. Accounting for the realistic as-built surface roughness is crucial in carrying out computational modeling and experimental analysis to establish a feedback loop for the precision designing of fuel-flexible injectors. The presented numerical analysis of as-built AM injector is an essential consideration to optimize injector design for aerodynamics and additive manufacturability.

Mohanty, Pratikshya↗
DOE OSTI2022

Use of diffusive gradients in thin films (DGT) to measure potentially bioavailable metals in southeastern USA blackwater streams

Here, we used diffusive gradients in thin films (DGT) to measure potentially bioavailable metals in coastal plain streams in the southeastern USA that exhibited strong to moderate blackwater characteristics. Metals were partitioned into particulate metals, DGT-inert metals (i.e., colloidal and refractory organic complexes not accumulated by DGT), and DGT-labile metals (i.e., free metal ions, small inorganic complexes, and labile organic complexes). We also examined the influence of different DGT deployment times using data collected from the field and a follow-up laboratory study. The DGT-measured fraction of dissolved metals in the streams was 15% for Cd, 21% for Zn, 33% for Cu, 37% for Pb, and 98% for Mn. Metals bound to particulates predominated only for Pb. Most of the Cd, Pb, Zn, and Cu were associated with colloids, refractory organic complexes, or particles. Relatively small amounts were in free ion or labile complexes likely to be bioavailable through respiratory surfaces. Modeled concentrations of free and inorganically bound Cu and Pb were lower than the DGT fraction indicating that DGT accumulated some organically bound Cu and Pb that might not have been bioavailable. DGT-exposure times in excess of 5 days may have contributed to the accumulation of partly labile organic–metal complexes and were associated with substantial biofouling that caused metal uptake by DGT to depart from linearity.

54 ENVIRONMENTAL SCIENCES↗