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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Shipping regulations lead to large reduction in cloud perturbations

Global shipping accounts for 13% of global emissions of SO2, which, once oxidized to sulfate aerosol, acts to cool the planet both directly by scattering sunlight and indirectly by increasing the albedo of clouds. This cooling due to sulfate aerosol offsets some of the warming effect of greenhouse gasses and is the largest uncertainty in determining the change in the Earth’s radiative balance by human activity. Ship tracks—the visible manifestation of the indirect of effect of ship emissions on clouds as quasi-linear features—have long provided an opportunity to quantify these effects. However, they have been arduous to catalog and typically studied only in particular regions for short periods of time. Using a machine-learning algorithm to automate their detection we catalog more than 1 million ship tracks to provide a global climatology. We use this to investigate the effect of stringent fuel regulations introduced by the International Maritime Organization in 2020 on their global prevalence since then, while accounting for the disruption in global commerce caused by COVID-19. We find a marked, but clearly nonlinear, decline in ship tracks globally: An 80% reduction in SO x emissions causes only a 25% reduction in the number of tracks detected.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Spatial turnover of soil viral populations and genotypes overlain by cohesive responses to moisture in grasslands

Viruses shape microbial communities, food web dynamics, and carbon and nutrient cycling in diverse ecosystems. However, little is known about the patterns and drivers of viral community composition, particularly in soil, precluding a predictive understanding of viral impacts on terrestrial habitats. To investigate soil viral community assembly processes, here we analyzed 43 soil viromes from a rainfall manipulation experiment in a Mediterranean grassland in California. We identified 5,315 viral populations (viral operational taxonomic units [vOTUs] with a representative sequence ≥10 kbp) and found that viral community composition exhibited a highly significant distance–decay relationship within the 200-m 2 field site. This pattern was recapitulated by the intrapopulation microheterogeneity trends of prevalent vOTUs (detected in ≥90% of the viromes), which tended to exhibit negative correlations between spatial distance and the genomic similarity of their predominant allelic variants. Although significant spatial structuring was also observed in the bacterial and archaeal communities, the signal was dampened relative to the viromes, suggesting differences in local assembly drivers for viruses and prokaryotes and/or differences in the temporal scales captured by viromes and total DNA. Despite the overwhelming spatial signal, evidence for environmental filtering was revealed in a protein-sharing network analysis, wherein a group of related vOTUs predicted to infect actinobacteria was shown to be significantly enriched in low-moisture samples distributed throughout the field. Overall, our results indicate a highly diverse, dynamic, active, and spatially structured soil virosphere capable of rapid responses to changing environmental conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Biochemical and structural characterization of a sphingomonad diarylpropane lyase for cofactorless deformylation

Lignin valorization is being intensely pursued via tandem catalytic depolymerization and biological funneling to produce single products. In many lignin depolymerization processes, aromatic dimers and oligomers linked by carbon–carbon bonds remain intact, necessitating the development of enzymes capable of cleaving these compounds to monomers. Recently, the catabolism of erythro -1,2-diguaiacylpropane-1,3-diol ( erythro -DGPD), a ring-opened lignin-derived β-1 dimer, was reported in Novosphingobium aromaticivorans . The first enzyme in this pathway, LdpA (formerly LsdE), is a member of the nuclear transport factor 2 (NTF-2)-like structural superfamily that converts erythro -DGPD to lignostilbene through a heretofore unknown mechanism. In this study, we performed biochemical, structural, and mechanistic characterization of the N. aromaticivorans LdpA and another homolog identified in Sphingobium sp. SYK-6, for which activity was confirmed in vivo. For both enzymes, we first demonstrated that formaldehyde is the C 1 reaction product, and we further demonstrated that both enantiomers of erythro -DGPD were transformed simultaneously, suggesting that LdpA, while diastereomerically specific, lacks enantioselectivity. We also show that LdpA is subject to a severe competitive product inhibition by lignostilbene. Three-dimensional structures of LdpA were determined using X-ray crystallography, including substrate-bound complexes, revealing several residues that were shown to be catalytically essential. We used density functional theory to validate a proposed mechanism that proceeds via dehydroxylation and formation of a quinone methide intermediate that serves as an electron sink for the ensuing deformylation. Overall, this study expands the range of chemistry catalyzed by the NTF-2-like protein family to a prevalent lignin dimer through a cofactorless deformylation reaction.

09 BIOMASS FUELS↗
DOE OSTI2023

Structural basis for Tpt1-catalyzed 2'-PO 4 transfer from RNA and NADP(H) to NAD +

Tpt1 is an essential agent of fungal and plant tRNA splicing that removes an internal RNA 2'-phosphate generated by tRNA ligase. Tpt1 also removes the 2'-phosphouridine mark installed by Ark1 kinase in the V-loop of archaeal tRNAs. Tpt1 performs a two-step reaction in which the 2'-PO 4 attacks NAD + to form an RNA-2'-phospho-(ADP-ribose) intermediate, and transesterification of the ADP-ribose O2" to the RNA 2'-phosphodiester yields 2'-OH RNA and ADP-ribose-1",2"-cyclic phosphate. Here, we present structures of archaeal Tpt1 enzymes, captured as product complexes with ADP-ribose-1"-PO 4 , ADP-ribose-2"-PO 4 , and 2'-OH RNA, and as substrate complexes with 2',5'-ADP and NAD + , that illuminate 2'-PO 4 junction recognition and catalysis. We show that archaeal Tpt1 enzymes can use the 2'-PO 4 -containing metabolites NADP + and NADPH as substrates for 2'-PO 4 transfer to NAD + . A role in 2'-phospho-NADP(H) dynamics provides a rationale for the prevalence of Tpt1 in taxa that lack a capacity for internal RNA 2'-phosphorylation.

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

California’s 2023 snow deluge: Contextualizing an extreme snow year against future climate change

The increasing prevalence of low snow conditions in a warming climate has attracted substantial attention in recent years, but a focus exclusively on low snow leaves high snow years relatively underexplored. However, these large snow years are hydrologically and economically important in regions where snow is critical for water resources. Here, we introduce the term “snow deluge” and use anomalously high snowpack in California’s Sierra Nevada during the 2023 water year as a case study. Snow monitoring sites across the state had a median 41 y return interval for April 1 snow water equivalent (SWE). Similarly, a process-based snow model showed a 54 y return interval for statewide April 1 SWE (90% CI: 38 to 109 y). While snow droughts can result from either warm or dry conditions, snow deluges require both cool and wet conditions. Relative to the last century, cool-season temperature and precipitation during California’s 2023 snow deluge were both moderately anomalous, while temperature was highly anomalous relative to recent climatology. Downscaled climate models in the Shared Socioeconomic Pathway-370 scenario indicate that California snow deluges—which we define as the 20 y April 1 SWE event—are projected to decline with climate change (58% decline by late century), although less so than median snow years (73% decline by late century). This pattern occurs across the western United States. Changes to snow deluge, and discrepancies between snow deluge and median snow year changes, could impact water resources and ecosystems. Understanding these changes is therefore critical to appropriate climate adaptation.

Marshall, Adrienne M.↗
DOE OSTI2024

Command of three-dimensional solitary waves via photopatterning

Multidimensional solitons are prevalent in numerous research fields. In orientationally ordered soft matter system, three-dimensional director solitons exemplify the localized distortion of molecular orientation. However, their precise manipulation remains challenging due to unpredictable and uncontrolled generation. Here, we utilize preimposed programmable photopatterning in nematics to control the kinetics of director solitons. This enables both unidirectional and bidirectional generation at specific locations and times, confinement within micron-scaled patterns of diverse shapes, and directed propagation along predefined trajectories. A focused dynamical model provides insight into the origins of these solitons and aligns closely with experimental observations, underscoring the pivotal role of anchoring conditions in soliton manipulation. Our findings pave the way for diverse fundamental research avenues and promising applications, including microcargo transportation and optical information processing.

Science & Technology - Other Topics↗
DOE OSTI2025

Leaky ribosomal scanning enables tunable translation of bicistronic ORFs in green algae

Advances in sequencing technology have unveiled examples of nucleus-encoded polycistrons, once considered rare. Exclusively polycistronic transcripts are prevalent in green algae, although the mechanism by which multiple polypeptides are translated from a single transcript is unknown. Here, we used bioinformatic and in vivo mutational analyses to evaluate competing mechanistic models for translation of bicistronic mRNAs in green algae. High-confidence manually curated datasets of bicistronic loci from two divergent green algae, Chlamydomonas reinhardtii and Auxenochlorella protothecoides, revealed a preference for weak Kozak-like sequences for ORF 1 and an underrepresentation of potential initiation codons before the ORF 2 start codon, which are suitable conditions for leaky ribosome scanning to allow ORF 2 translation. We used mutational analysis in A. protothecoides to test the mechanism. In vivo manipulation of the ORF 1 Kozak-like sequence and start codon altered reporter expression at ORF 2, with a weaker Kozak-like sequence enhancing expression and a stronger one diminishing it. A synthetic bicistronic dual reporter demonstrated inversely adjustable activity of green fluorescent protein expressed from ORF 1 and luciferase from ORF 2, depending on the strength of the ORF 1 Kozak-like sequence. Our findings demonstrate that translation of multiple ORFs in green algal bicistronic transcripts is consistent with episodic leaky scanning of ORF 1 to allow translation at ORF 2. This work has implications for the potential functionality of upstream open reading frames (uORFs) found across eukaryotic genomes and for transgene expression in synthetic biology applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Increased frequency of planetary wave resonance events over the past half-century

We demonstrate a tripling in the frequency of planetary wave resonance events over the past halfcentury, coinciding with the rise in persistent boreal summer weather extremes. This increase aligns with changes in the underlying climate conditions favoring these events, including amplified Arctic warming and land-sea thermal contrast. We also observe increased prevalence of resonant amplification events following the mature phase of strong El Niño events, suggesting that such events may precondition the mean state conditions in ways that favor large-scale quasi-stationary wave patterns and quasi-resonant wave amplification. Since the impact of anthropogenic warming on quasi-resonant amplification is not well captured by current-generation climate models, it is likely that models are underpredicting the potential increase, indicating even greater risk of persistent extreme summer weather events with ongoing warming.

Arctic amplification↗
DOE OSTI2024

Can Third-Body Stabilization of Bimolecular Collision Complexes in Cold Molecular Clouds Happen?

For more than half a century, networks of radiative association, dissociative recombination, and bimolecular reactions have been postulated to drive the low-temperature chemistry of cold molecular clouds. Third-body stabilizations of collision complexes have been assumed to be 'irrelevant' due to short lifetime of such complexes. Here, we conduct crossed molecular beam studies of ground state atomic silicon with diacetylene in combination with electronic structure calculations and microcanonical kinetics models operating under cold molecular cloud conditions. Our combined experimental, electronic structure, and microcanonical kinetics modelling investigations provide compelling evidence that three-body collisions of molecular hydrogen with long-lived reaction intermediates accessed through intersystem crossing are prevalent deep inside molecular clouds. This concept might be exportable to reactions involving polycyclic aromatic hydrocarbons thus affording a versatile machinery to complex organics via third-body stabilizations of bimolecular collision complexes deep inside cold molecular clouds.

astrochemistry↗
DOE OSTI2023

A combined experimental and computational study on the reaction dynamics of the 1-propynyl (CH 3 CC, X 2 A 1 ) – propylene (CH 3 CHCH 2 , X 1 A') system: formation of 1,3-dimethylvinylacetylene (CH 3 CCCHCHCH 3 , X 1 A') under single collision conditions

The reaction of the 1-propynyl radical (CH 3 CC; X 2 A 1 ) with propylene (CH 3 CHCH 2 ; X 1 A') was studied in a crossed molecular beam machine at a collision energy of 37 ± 1 kJ mol –1 . Experimental data combined with high-level electronic structure (CCSD(T)-F12/cc-pVTZ-F12//ωB97X-D/6-311G(d,p)) and RRKM calculations reveal the reaction mechanism. Here, the overall barrierless and exoergic reaction involves indirect reaction dynamics and commences preferentially with addition of 1-propynyl with its radical centre to the carbon–carbon double bond at the terminal carbon atom of propylene. This work focuses on molecular mass growth process (hydrogen loss channels) although theory suggests methyl loss as a prevalent channel. In these processes, the C6H9 collision complexes either emit atomic hydrogen or undergo isomerisation followed by atomic hydrogen loss to preferentially yield the cis/trans isomers of 1,3-dimethylvinylacetylene (2-hexen-4-yne) as the primary product. Analysis of reaction dynamics of 1-propynyl and ethynyl radicals with propylene along with their fractional abundance in deep space suggests formation of methyl- and dimethyl derivatives of vinylacetylene in cold molecular clouds. Once formed they may engage in fundamental molecular mass growth processes via the barrierless Hydrogen Abstraction Vinylacetylene Addition mechanism that leads to the formation of methyl- and dimethylnaphthalenes thus providing a versatile route to methyl-substituted PAHs in interstellar medium.

1-propynyl↗
DOE OSTI2020

Threadsafe Dynamic Neighbor Lists for Monte Carlo Ray Tracing

Monte Carlo (MC) transport codes offer high-fidelity modeling of particle transport physics, but their high computational cost makes them impractical for many applications. For some applications such as multiphysics and depletion that use finely discretized geometries, a large portion of this computational cost is attributable to ray tracing. Neighbor lists are a well-known method for accelerating ray-tracing calculations in a MC code, but despite their prevalence, little work has been published on the details of their implementation. The fine details can have a significant impact on performance, particularly when using shared-memory parallelism. This paper addresses these details of implementation with a discussion of different neighbor list schemes and their impact on software runtime. Performance tests were run by using OpenMC on a pin-cell problem discretized with up to 200 axial regions. The results demonstrate that switching from surface-based to cell-based neighbor lists leads to a 10 faster calculation rate for the most fine discretization. Finally, using a threadsafe shared-memory data structure results in a 20% faster calculation rate versus simple threadprivate neighbor lists. Results here show that a data structure that is contiguous in memory improves performance by only 1% to 2% over noncontiguous linked lists.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A Critical Review of Heat Pipe Experiments in Nuclear Energy Applications

This critical review provides heat pipe (HP) experimental data sets that contain pertinent information regarding nuclear technology that may be beneficial to researchers. Heat pipes have been shown to have a tremendously positive impact on nuclear technologies and will continue to become a more prevalent technology as more nuclear reactor concepts embrace this robust technology. Most previous reviews may focus on only a specific HP design or application, and some are backdated. Herein, this critical review extends previous efforts; integrates and summarizes previously reported HP experimental efforts; and provides updates with recently reported results in the literature for HPs in all nuclear-related applications, including space power (thermal radiators, core cooling, and electricity production), microreactors (emergency core cooling, hybrid control rods, and reactor core cooling), and HP involvement in other nuclear-related technologies (spent fuel pool cooling). The two main objectives of this critical review are (1) to facilitate the development of HP codes by outlining some of the existing experimental data sets to validate their codes and directing developers to these efforts and (2) to provide comprehensive information regarding the vast applicability of HPs used in the nuclear industry, including the theory of operation and limitations to supplement researchers in the development of new ideas for potential applications in nuclear-related technologies. The review clearly shows extensive and diverse experimental data sets for HPs developed under diverse testing conditions depending on the available nuclear application for validation purposes. Thus, this critical review is oriented to providing attention to the existing efforts rather than determining gaps in HP research.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Do automated vehicle (AV) enthusiasts value travel time differently from cautious travelers? an exploration of travelers’ attitudes towards AV

The anticipation of automated vehicles (AV) has resulted in diverse research topics, including understanding the adoption and usage of this emerging mode. Using attitudinal indicators, this paper identifies prevalent types of attitudes towards AV. It then explores the variation of those attitudes across different demographic groups and quantifies the influence of these attitudes on the preference for AV. The paper uses stated preference survey data collected among respondents of Chicago in 2019. The exploratory factor analysis of the attitudinal indicators identifies four factors, namely 'Cautious Travelers', 'Hedonists', 'Utilitarians', and 'Safety-First'. Next, the paper develops an integrated choice and latent variable model to test the influence of these four types of attitudes on the preference for AV. Finally, the results indicate that the cautious travelers associate higher Value of Travel Time (VOTT) to AV and enthusiasts associate lower VOTT to AV than a base model without such attitudes.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Gamma Radiolysis of Phenyl-Substituted TODGAs: Part II

The radiolytic degradation chemistry of three phenylated analogs of $N,N,N’,N’$-tetraoctyl diglycolamide (TODGA) was investigated: 2-(2-(di-$n$-octylamino)-2-oxoethoxy)-$N,N$-di-$n$-octyl-2-phenylacetamide (PhTODGA), which has a phenyl substituent bound to a central methylene, 2-(2-(di-$n$-octylamino)-2-oxo-1-phenylethoxy)-$N,N$-di-$n$-octylpropanamide (PhMeTODGA), which also contains a methyl substituent bound to the methylene on the other side of the ether moiety, and, 2-(2-$N$-$n$-hexyl-$N$-phenylamino)-2-oxoethoxy)-$N$-$n$-hexyl-$N$-phenylacetamide (DHDPDGA), which has phenyl substituents located on the amide groups instead of the central methylenes. In Part II of this series of papers radiolytic degradation products were identified after separation with liquid chromatography by High Resolution, Accurate-Mass mass spectrometry and collision-induced dissociation. At least twenty-two radiolytic degradation products were identified for PhTODGA, twenty-nine for PhMeTODGA, and over three dozen for DHDPDGA. The suite of radiolytic degradation products of these three investigated ligands was significantly larger than has been reported for previously studied diglycolamides, owing to their asymmetric nature, and to the identification of several new degradation mechanisms, including addition of methyl, hydroxyl, and nitrogen oxide radicals, that have not been previously reported for diglycolamides. Degradation products that contained addition of a NO 2 or NO 3 group were particularly prevalent for DHDPDGA, likely due to the phenyl side-groups. In conclusion, several of these newly observed mechanisms do not appear to depend on the presence of the phenyl groups, suggesting these novel mechanisms may apply to other diglycolamides.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Modeling of transient conduction in building envelope assemblies: A review

As buildings age, retrofits are becoming an increasingly important topic for the ever-growing and aging existing building stock. To compare designs or evaluate in-service building envelopes, thermal modeling is utilized to evaluate the thermal performance of envelope assemblies; however, it can be difficult to model the thermal performance of as-built assemblies due to degradation or missing documentation. To address this issue, inverse modeling can be applied to infer the properties of as-built envelope assemblies. This paper presents a review of the literature and published methods to model and infer the transient conductive performance of building envelopes. This review serves as a survey of existing transient conduction algorithms to evaluate performance, computational speed, and relevance for inverse modeling applications. In addition to the literature review, this work also evaluates the computational performance of the most prevalent transient conduction algorithms against the ASHRAE 1052RP toolkit to assess inverse modeling potential. This methodology serves as a foundation for future research to characterize the transient thermal performance of as-built building envelope assemblies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Automated fault detection and diagnosis of airflow and refrigerant charge faults in residential HVAC systems using IoT-enabled measurements

While automated fault detection and diagnosis (AFDD) in residential heating, ventilation, and air-conditioning (HVAC) using smart thermostat data is gaining increasing attention in recent times, it still requires in-depth investigation for market adoption, especially with real-life data. Furthermore, this paper proposes an Internet of Things (IoT) - based approach that adds a smart sensor to the smart thermostat data to carry out AFDD. The approach uses a model which predicts enthalpy change across the evaporator and compares the prediction to the measured enthalpy change. Deviations which exceed analytically determined thresholds then signal faults in the HVAC system. The faults detected are either installation related or degradation related. Experimental tests were carried out in four homes located in Norman, Oklahoma. From the tests, installation issues like indoor/outdoor mismatch were detected in two homes, while a 30% low charge and low indoor airflow rate were detected in one home. The results show that the proposed AFDD algorithm was able to successfully detect two prevalent faults, namely low indoor airflow and low refrigerant charge. Unlike most of the smart thermostat-based approaches, the proposed IoT-based approach can detect and diagnose both faults but only require one additional sensor which is provided by smart thermostat manufacturers.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Black hole-neutron star binaries near neutron star disruption limit in the mass regime of event GW230529

In May 2023, the LIGO-Virgo-KAGRA (LVK) Collaboration reported the likely black hole-neutron star (BHNS) merger GW230529_181500. The signal was observed with high significance in only one detector, limiting constraints on the black hole spin and motivating our study of disruption in this mass regime. That event is expected to be the merger of a 2.5–4.5 M ⊙ primary with a secondary compact object of mass between 1.2–2.0 M ⊙ . This makes it the first BHNS merger with a significant potential for the production of electromagnetic (EM) counterparts, and provides further evidence for compact objects existing within the suspected lower mass gap. To produce post-merger EM transients, the component of the black hole spin aligned with the orbital angular momentum must be sufficiently high, allowing the neutron star to be tidally disrupted. The disrupting BHNS binary may then eject a few percent of a solar mass of matter, leading to an observable kilonova driven by radioactive decays in ejecta, and/or a compact-binary gamma-ray burst (cbGRB) resulting from the formation of an accretion disk and relativistic jet. Determining which mergers lead to disruption of the neutron star is necessary to predict the prevalence of EM signals from BHNS mergers, yet most BHNS simulations so far have been performed far from the minimum spin required for tidal disruption. Here, we use the Spectral Einstein Code to explore the behavior of BHNS mergers in a mass range consistent with GW230529_181500 close to that critical spin, and compare our results against the mass remnant model currently used by the LVK Collaboration to predict the probability of tidal disruption. Furthermore, our numerical results reveal the emergence of non-zero accretion disks even below the predicted NS disruption limit, of low mass but capable of powering cbGRBs. Our results also demonstrate that the remnant mass model underpredicts the disk mass for the DD2 equation of state, while they are within expected modeling errors for SFHo. The disruption limit itself, however, is not found to significantly differ from the predictions of the analytical model, unless remnant masses M rem ≲ 0.001 M ⊙ prove interesting observationally. In all of our simulations, any kilonova signal would be dim and most likely dominated by post-merger disk outflows.

GW230529_181500↗
DOE OSTI2020

Calibration of energy density functionals with deformed nuclei

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or multireference level), the predictive power of the theory depends strongly on how the parameters of the energy functionals have been calibrated with experimental data. Expanded algorithms and computing power have enabled recent optimization protocols to include data in deformed nuclei in order to optimize the coupling constants of the energy functional. The primary motivation of this work is to test the robustness of such protocols with respect to some of the technical and numerical details of the underlying calculations, especially when the calibration explores a large parameter space. To this end, we quantify the effect of these uncertainties on both the optimization and statistical emulation of composite objective functions. We also emphasize that Bayesian calibration can provide better estimates of the theoretical errors used to define objective functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗