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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

PbS/CdS Quantum Dot Room-Temperature Single-Emitter Spectroscopy Reaches the Telecom O and S Bands via an Engineered Stability

We synthesized PbS/CdS core/shell quantum dots (QDs) to have functional single-emitter properties for room-temperature, solid-state operation in the telecom O and S bands. Two shell-growth methods–cation exchange and successive ionic layer adsorption and reaction (SILAR)–were employed to prepare QD heterostructures with shells of 2–16 monolayers. PbS/CdS QDs were sufficiently bright and stable to resolve photoluminescence (PL) spectra representing both bands from single nanocrystals using standard detection methods, and for a QD emitting in the O-band a second-order correlation function showed strong photon antibunching, important steps toward demonstrating the utility of lead chalcogenide QDs as single-photon emitters (SPEs). Irrespective of type, few telecom-SPEs exist that are capable of such room-temperature operation. Access to single-QD spectra enabled a direct assessment of spectral line width, which was ~70–90 meV compared to much broader ensemble spectra (~300 meV). We show inhomogeneous broadening results from dispersity in PbS core sizes that increases dramatically with extended cation exchange. Quantum yields (QYs) are negatively impacted at thick shells (>6 monolayers) and, especially, by SILAR-growth conditions. Time-resolved PL measurements revealed that, with SILAR, initially single-exponential PL-decays transition to biexponential, with opening of nonradiative carrier-recombination channels. Radiative decay times are, overall, longer for core/shell QDs compared to PbS cores, which we demonstrate can be partially attributed to some core/shell sizes occupying a quasi-type II electron–hole localization regime. Finally, we demonstrate that shell engineering and the use of lower laser-excitation powers can afford significantly suppressed blinking and photobleaching. However, dependence on shell thickness comes at a cost of less-than-optimal brightness, with implications for both materials and experimental design

36 MATERIALS SCIENCE↗
DOE OSTI2021

Toward efficient single-atom catalysts for renewable fuels and chemicals production from biomass and CO 2

Transformation of biomass and CO 2 into renewable value-added chemicals and fuels has been identified as a promising strategy to fulfill high energy demands, lower greenhouse gas emissions, and exploit under-utilized resources. Cost-effective and performance-efficient catalysts are of great importance to lowering the conversion cost of biomass and CO 2 . Significant progress has been made to advance the catalyst design for these processes, with metal catalysts playing a critical role in many involved catalytic reactions. Traditional nanoparticle-based metal catalysts still require improvement in metal utilization rates, stability, and selectivity tunability. Single-atom catalysts, which have maximum atomic efficiency and a uniform and tunable metal center, as well as an adjustable metal-support interaction, provide potential opportunities to boost catalyst efficiency and thermal stability. Their well-defined and uniform structure also provides advantages to fundamental studies for understanding of the intrinsic reaction mechanism and site requirement in biomass and CO 2 conversion. In this article, we summarize and highlight the recent advances in converting biomass and CO 2 to renewable fuels and chemicals using single-atom catalysts. We discuss the design principles of single-atom catalysts and their potential applications to biomass and CO 2 upgrading as well as the origins of catalytic activity. Moreover, we compare the catalytic efficiency of various catalysts reported thus to provide a fair assessment of these catalysts. Finally, perspectives are given on the interesting fields that may guide future studies.

09 BIOMASS FUELS↗
DOE OSTI2022

Long-term nitrogen deposition enhances microbial capacities in soil carbon stabilization but reduces network complexity

Background: Anthropogenic activities have increased the inputs of atmospheric reactive nitrogen (N) into terrestrial ecosystems, affecting soil carbon stability and microbial communities. Previous studies have primarily examined the effects of nitrogen deposition on microbial taxonomy, enzymatic activities, and functional processes. Here, we examined various functional traits of soil microbial communities and how these traits are interrelated in a Mediterranean type grassland administrated with 14 years of 7 g m –2 year –1 of N amendment, based on estimated atmospheric N deposition in areas within California, USA, by the end of the twenty-first century. Results: Soil microbial communities were significantly altered by N deposition. Consistent with higher aboveground plant biomass and litter, fast-growing bacteria, assessed by abundance-weighted average rRNA operon copy number, were favored in N deposited soils. The relative abundances of genes associated with labile carbon (C) degradation (e.g., amyA and cda) were also increased. In contrast, the relative abundances of functional genes associated with the degradation of more recalcitrant C (e.g., mannanase and chitinase) were either unchanged or decreased. Compared with the ambient control, N deposition significantly reduced network complexity, such as average degree and connectedness. The network for N deposited samples contained only genes associated with C degradation, suggesting that C degradation genes became more intensely connected under N deposition. Conclusions: We propose a conceptual model to summarize the mechanisms of how changes in above- and belowground ecosystems by long-term N deposition collectively lead to more soil C accumulation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Molten‐Salt‐Mediated Chemical Looping Oxidative Dehydrogenation of Ethane with In‐Situ Carbon Capture and Utilization

Abstract The molten‐salt‐mediated oxidative dehydrogenation (MM‐ODH) of ethane (C 2 H 6 ) via a chemical looping scheme represents an effective carbon capture and utilization (CCU) method for the valorization of ethane‐rich shale gas and concurrent mitigation of carbon dioxide (CO 2 ) emissions. Here, stepwise experimentation with Li 2 CO 3 ‐Na 2 CO 3 ‐K 2 CO 3 (LNK) ternary salts (i) assessed how each component of the LNK mixture impacted ethane MM‐ODH performance and (ii) explored physicochemical and thermodynamic mechanisms behind melt‐induced changes to ethylene (C 2 H 4 ) and carbon monoxide (CO) yields. Of fifteen screened LNK compositions, nine exhibited ethylene yields greater than 50 % at 800 °C while maintaining C 2 H 4 selectivities of 85 % or higher. LNK salts rich in Li 2 CO 3 content yielded more ethylene and CO on average than their counterparts, and net CO 2 capture per cycle reached a maximum of ~75 %. Extended MM‐ODH cycling also demonstrated long‐term stability of a high‐performing LNK medium. Density functional theory (DFT) calculations andab initiomolecular dynamics (AIMD) simulations suggested that the molten salt does not directly activate C 2 H 6 . Meanwhile, an empirical model informed by experimental data and reaction thermodynamics adequately predicted overall MM‐ODH performance from LNK composition and provided insights into the system′s primary drivers.

Chemistry↗
DOE OSTI2021

Parallel molecular mechanisms for enzyme temperature adaptation

The mechanisms that underly the adaptation of enzyme activities and stabilities to temperature are fundamental to our understanding of molecular evolution and how enzymes work. Here, we investigate the molecular and evolutionary mechanisms of enzyme temperature adaption, combining deep mechanistic studies with comprehensive sequence analyses of thousands of enzymes. We show that temperature adaptation in ketosteroid isomerase (KSI) arises primarily from one residue change with limited, local epistasis, and we establish the underlying physical mechanisms. This residue change occurs in diverse KSI backgrounds, suggesting parallel adaptation to temperature. Furthermore, we identify residues associated with organismal growth temperature across 1005 diverse bacterial enzyme families, suggesting widespread parallel adaptation to temperature. We assess the residue properties, molecular interactions, and interaction networks that appear to underly temperature adaptation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Performance assessment after long-term irradiation of ATLAS Micromegas detectors using 120 GeV muons at the Gamma Irradiation Facility at CERN

The ATLAS muon spectrometer will face an increased particle rate as a result of the increased instantaneous luminosity expected during the High-Luminosity LHC (HL-LHC) upgrade. The HL-LHC will provide a luminosity of $\mathscr{L}$ = 7.5 × 10 34 cm −2 s −1 and 3000 fb −1 of integrated luminosity in 10 years, about 9 times more data of the ones so far collected by the ATLAS experiment. Micromegas chambers are used in the New Small Wheel(s), the first forward muon spectrometer station, to provide tracking and triggering at the intense particle rates expected. The detectors are operated with a ternary gas mixture composed of Ar + 5%CO 2 + 2%iC 4 H 10 , providing good high voltage stability and a large pulse height, important for inclined track reconstruction of particles crossing the detector. To ensure the long-term stable operation of the detector during the whole HL-LHC period, and due to the hydrocarbon content in the mixture, an extensive aging campaign has been ongoing since 2021 at the CERN Gamma Irradiation Facility, where spare production chambers are long-term exposed to a 14 TBq 137 Cs 𝛾-source, accumulating so far, a charge equivalent to five years of HL-LHC operations under the highest expected background rate. This paper describes the results of the Micromegas chamber performance studies after two years of gamma irradiation and using the SPS/H4 120 GeV muon beams at CERN.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Component-In-Grout Model Implementation for the E-Area Low-Level Waste Facility's Performance Assessment

The component-in-grout (CIG) disposal units are below grade earthen trenches that contain grout encapsulated waste components. Components disposed of within the CIG segments consist of large radioactively contaminated equipment and smaller waste forms (e.g., B-25 boxes and SeaLand containers) to fill the space around and above the large equipment. In the 2022 revision of the E-Area Low-Level Waste Facility’s (ELLWF) performance assessment, groundwater radionuclide contaminant transport through the vadose zone will be modeled using the PORFLOW software package for nine existing CIG segments located within the Slit Trench (ST) 23 footprint - no additional CIG segments are planned for at this time. The nine CIG segments have been placed within two of the nominally 20-foot-wide by 656-foot-long ST segments and are surrounded by no less than 1 foot of grout on all sides and up to 4 feet of backfill material. The two most recently placed CIG segments have an additional reinforced concrete mat to improve structural stability.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Development of 52Mn Labeled Trastuzumab for Extended Time Point PET Imaging of HER2

Abstract Purpose Due to their long circulation time in the blood, monoclonal antibodies (mAbs) such as trastuzumab, are usually radiolabeled with long-lived positron emitters for the development of agents for Positron Emission Tomography (PET) imaging. Manganese-52 ( 52 Mn, t 1/2 = 5.6 d, β + = 29.6%, E(β ave ) = 242 keV) is suitable for imaging at longer time points providing a complementary technique to Zirconium-89 ( 89 Zr, t 1/2 = 3.3 d, β + = 22.7%, E(β ave ) = 396 keV)) because of its long half-life and low positron energy. To exploit these properties, we aimed to investigate suitable bifunctional chelators that could be readily conjugated to antibodies and labeled with 52 Mn under mild conditions using trastuzumab as a proof-of-concept. Procedures Trastuzumab was incubated with S-2-(4-isothiocyanatobenzyl)-1,4,7,10-tetraazacyclododecane tetraacetic acid (p-SCN-Bn-DOTA), 1-Oxa-4,7,10-tetraazacyclododecane-5-S-(4-isothiocyantobenzyl)-4,7,10-triacetic acid (p-SCN-Bn-Oxo-DO3A), and 3,6,9,15-tetraazabicyclo[9.3.1] pentadeca-1(15),11,13-triene-4-S-(4-isothiocyanatobenzyl)-3,6,9-triacetic acid (p-SCN-Bn-PCTA) at a tenfold molar excess. The immunoconjugates were purified, combined with [ 52 Mn]MnCl 2 at different ratios, and the labeling efficiency was assessed by iTLC. The immunoreactive fraction of the radiocomplex was determined through a Lindmo assay. Cell studies were conducted in HER2 + (BT474) and HER2- (MDA-MB-468) cell lines followed by in vivo studies. Results Trastuzumab-Oxo-DO3A was labeled within 30 min at 37 °C with a radiochemical yield (RCY) of 90 ± 1.5% and with the highest specific activity of the chelators investigated of 16.64 MBq/nmol. The labeled compound was purified with a resulting radiochemical purity of > 98% and retained a 67 ± 1.2% immunoreactivity. DOTA and PCTA immunoconjugates resulted in < 50 ± 2.5% (RCY) with similar specific activity. Mouse serum stability studies of [ 52 Mn]Mn-Oxo-DO3A-trastuzumab showed 95% intact complex for over 5 days. Cell uptake studies showed higher uptake in HER2 + (12.51 ± 0.83% /mg) cells compared to HER2- (0.85 ± 0.10%/mg) cells. PET images of mice bearing BT474 tumors showed high tumor uptake that was consistent with the biodistribution (42.02 ± 2.16%ID/g, 14 d) compared to MDA-MB-468 tumors (2.20 ± 0.80%ID/g, 14 d). Additionally, both models exhibited low bone uptake of < 1% ID/g. Conclusion The bifunctional chelator p-SCN-Bn-Oxo-DO3A is promising for the development of 52 Mn radiopharmaceuticals as it was easily conjugated, radiolabeled at mild conditions, and illustrated stability for a prolonged duration both in vitro and in vivo . High-quality PET/CT images of [ 52 Mn]Mn-Oxo-DO3A-trastuzumab were obtained 14 d post-injection. This study illustrates the potential of [ 52 Mn]Mn-Oxo-DO3A for the evaluation of antibodies using PET imaging.

Omweri, James M.↗
DOE OSTI2025

Influence of substitution pattern on the dynamics of internal conversion and intersystem crossing in thiopyridone isomers

We report a combined experimental and theoretical investigation of the ultrafast internal conversion (IC) and intersystem crossing (ISC) dynamics of two thiopyridone (TP) isomers in solution. Our study used ultrafast transient X-ray absorption spectroscopy (XAS) at the sulfur K-edge, in conjunction with electronic excited state surface hopping molecular dynamics and simulations of the excited state XAS, to investigate the impact of the functional group substitution pattern and solvent on the dynamics of IC and ISC. The combination of the localized X-ray probe and the simulation results enables, in part, the differentiation between ππ* and nπ* character excited states, as well as singlet and triplet states. Access to nπ* character excitations has particular value since they often prove challenging to assess with optical spectroscopy. For 2-TP, the photoexcited S 2 (ππ*) state rapidly undergoes IC to the S 1 (nπ*) state below the instrument response time, followed by ISC to the T 1 (ππ*) state on a timescale of 600 fs in acetonitrile. For 4-TP, the timescale of S 2 to S 1 IC increases to 330 fs and the timescale of ISC increases to more than 10 ps. The differences between isomers are rationalized by considering the key role of the, nπ* intermediates in mediating the intersystem crossing of these systems. Varying the substitution pattern of the molecule can stabilize or destabilize these intermediates leading to the increase in ISC rate in the ortho isomer as compared to the para isomer, while changing the solvent from acetonitrile to water had minimal effect on the electronic excited state relaxation mechanism.

Garratt, Douglas [SLAC National Accelerator Labora↗
DOE OSTI2024

Research to Address Technical Barriers to Expanded Markets for Biodiesel and Biodiesel Blends (CRADA Final Report)

NREL and the Clean Fuels Alliance America (CFAA) will work cooperatively to assess the effects of biodiesel blends on the performance of modern diesel engines. This work will include research to understand the impact of biodiesel blends on the operation and durability of particle filters and NO x control sorbents/catalysts, to quantify the effect on emission control systems performance, and to understand effects on engine component durability. This research was performed at NREL Renewable Fuels and Lubricants (REFUEL) laboratory (an engine testing laboratory) as well as at third party labs paid directly by CFAA with NREL as part of the project management team. Also, research to develop appropriate ASTM standards for biodiesel quality and stability was conducted in NREL’s bench scale fuel chemistry laboratory. The cooperative project involved laboratory testing and research at NREL using biodiesel from a variety of sources and in collaboration with a broad range of other stakeholders. In addition, NREL will work with NBB to set up an Industrial Steering Committee to design the scope for the various tasks and to provide technical oversight to these projects. NREL and NBB will cooperatively communicate the study results to as broad an audience as possible. This research benefits the public by expanding markets for a domestically produced low-carbon intensity fuel for use in diesel engines.

09 BIOMASS FUELS↗
DOE OSTI2023

Characterization of wind speed and directional shear at the AWAKEN field campaign site

The American wake experiment (AWAKEN) is taking place in northern Oklahoma, USA, close to the Atmospheric Radiation Measurement Southern Great Plains (ARM SGP) atmospheric observatory. The planning for the deployment of the instruments in this observational field campaign required an assessment of the wind characteristics of the site. This paper analyzes long-term data collected by instruments at the ARM SGP observatory to characterize the winds near the AWAKEN site. The analysis shows that this site experiences high wind shear and veer events with a large number of nocturnal low-level jets. A total of 7086 low-level jet wind profiles over 6 years are examined and found to be dominant from the south and southeast. Significant nocturnal wind veer is observed, which causes southerly wind near the surface to become westerly wind aloft. By identifying a strong relationship between atmospheric stability and wind shear, the wind shear at the site is predicted using the Monin–Obukhov similarity theory (MOST) and validated with the observational data collected by a scanning Doppler lidar. The results show that wind speed at a height of 91 m, a proxy hub height for wind turbines in this area, can be predicted from data collected at a height of 10 m with a bias of −0.35 and 0.65 m s−1 in unstable and stable atmospheric boundary layers, respectively. The bias of the predicted wind speed is mostly in the region of low wind speed, and wind speed above 5 m s−1 at a height of 91 m can be predicted with a bias of less than 0.2 m s−1, and the limitations of the MOST in predicting winds during the stably stratified boundary layer is well-observed.

17 WIND ENERGY↗
DOE OSTI2023

PFPO plasma scenarios for exploration of long pulse operation in ITER

Long Pulse Scenarios (LPS) in ITER foreseen during the Pre-Fusion Power Operation (PFPO) phase of the ITER Research Plan (IRP) are assessed using 1.5D transport simulations within the ASTRA framework. Such assessment is required to predict the operational space for LPS operation in PFPO, as well as to evaluate which physics processes for LPS operation during Fusion Power Operation (FPO) could be studied during PFPO. An important aspect in the development of LPSs in PFPO is to minimize lifetime consumption of the Central Solenoid (CS) for these scenarios. The maximum pulse length achievable for LPSs in PFPO with no consumption of CS lifetime (currents in CS coils $&LessSlantEqual;$30 kA per turn) has been assessed for a range of heating schemes and heating mixes, confinement regimes (L-mode and H-mode) and for helium and hydrogen plasmas. The operational space of LPS and pulse length has been explored through density scans with the Heating and Current Drive mix required for the FPO Q $&GreaterSlantEqual;$ 5 steady-state plasma scenario (namely Neutral Beam Injection and Electron Cyclotron Heating) including acceptable shine through losses on the first wall for both helium and hydrogen plasmas. Fast particle physics aspects that are common between FPO plasmas and LPS PFPO H-mode plasmas at low densities are studied including MHD stability analysis with the KINX code and non-perturbative critical gradient model based on high-n Toroidal Alfven Eigenmodes (TAE) stability kinetic ballooning code HINST calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A Quantitative Phase Analysis by Neutron Diffraction of Conventional and Advanced Aluminum Alloys Thermally Conditioned for Elevated-Temperature Applications

As the issue of climate change becomes more prevalent, engineers have focused on developing lightweight Al alloys capable of increasing the power density of powertrains. The characterization of these alloys has been focused on mechanical properties and less on the fundamental response of microstructures to achieve these properties. Therefore, this study assesses the quality of the microstructure of two high-temperature Al alloys (A356 + 3.5RE and Al-8Ce-10Mg), comparing them to T6 A356. These alloys underwent thermal conditioning at 250 and 300 °C for 200 h. Time-of-flight neutron diffraction experiments were performed before and after conditioning. The phase evolution was quantified using Rietveld refinement. It was found that the Si phase grows significantly (13–24%) in T6 A356, A356 + 3.5RE, and T6 A356 + 3.5RE alloys, which is typically correlated with a reduction in mechanical properties. Subjecting the A356 3.5RE alloy to a T6 heat treatment stabilizes the orthorhombic Al4Ce3Si6 and monoclinic β-Al5FeSi phases, making them resistant to thermal conditioning. These two phases are known for enhancing mechanical properties. Additionally, the T6 treatment reduced the vol.% of the cubic Al20CeTi2 and hexagonal ᴨ-Al9FeSi3Mg5 phases by 13% and 23%, respectively. These phases have detrimental mechanical properties. The Al-8Ce-10Mg alloy cubic β-Al3Mg2 phase showed significant growth (82–101%) in response to conditioning, while the orthorhombic Al11Ce3 phase remained stable. The growth of the beta phase is known to decrease the mechanical properties of this alloy. These efforts give valuable insight into how these alloys will perform and evolve in demanding high-temperature environments.

Chemistry↗
DOE OSTI2025

A critical review of electrochemical heat pump technologies: Status, challenges, and perspectives

The development of advanced heat pump technologies is critical for reducing global energy consumption in the building sector, where space heating and cooling account for nearly 50% of energy use. Electrochemical heat pumps (EHPs) offer a promising alternative to vapor compression systems by enabling direct electrochemical-to-thermal energy conversion, often with environmentally benign working fluids that exhibit low or zero global warming potential (GWP). Prior literature has predominantly focused on chemically reactive heat pumps, while comprehensive assessments of electrochemical mechanisms remain limited. Here, this review addresses this gap by systematically evaluating the underlying principles, architectures, and performance metrics of EHP systems. Compared to conventional vapor compression systems, EHPs can achieve 10%-30% higher energy efficiency, with reported cooling coefficients of performance (COP c ) ranging from 3.5 to 14.3 under standard operating conditions. Despite these advantages, widespread adoption is hindered by challenges including membrane degradation, electrode fouling, sluggish redox kinetics, and elevated system-level capital costs. To address these limitations, the review outlines three research priorities: (i) the development of advanced membranes, catalysts, and electrode materials with enhanced chemical and mechanical stability; (ii) the application of molecular-level simulations for the rational design of high-performance redox-active working fluids; and (iii) the integration of advanced diagnostic techniques for real-time monitoring and sustained operation of EHPs. By consolidating recent advances and explicitly identifying technological and scientific gaps, this work uniquely contributes a comprehensive framework for guiding future electrochemical heat pump research and facilitating the transition to sustainable thermal management technologies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Characterization of a selective, zero power sensor for distributed sensing of hydrogen in energy applications

The use of hydrogen as a clean and renewable energy source is increasing rapidly for both vehicle and stationary applications. There are safety concerns for the locations in which hydrogen is made, used, and transported (i.e., pipelines and tanker trucks). Sensors are needed to comply with safety regulations and to enable a smooth and safe rollout of hydrogen as an alternative energy. However, hydrogen sensors do not yet exist that have the combined features of small size and low power for easy deployment coupled with high-volume manufacturability and low cost. This is necessary to accommodate the emerging fixed and mobile markets while retaining critical metrological metrics, including measurement range, detection limits, selectivity, fast response, stability, and long lifetime. An amperometric gas sensor for hydrogen (AGS) has been developed using an innovative manufacturing method. The sensor was designed using scalable fabrication strategies based on “Printed Electronics” (PE) methodology which are compatible with large-scale production. Prototype sensors were batch fabricated with multiple individual elements on a substrate compatible in size with a standard 8-inch wafer to enable high-volume, low-cost manufacturing, thereby leveraging PE and semiconductor fabrication infrastructure. This novel AGS was instrumented with control circuitry and evaluated for hydrogen detection in the range of 0–5000 ppmv H2 in air. Specific performance evaluations included assessment of the sensor measurement range, repeatability, and selectivity.

08 HYDROGEN↗
DOE OSTI2026

High-throughput computation of electric polarization in solids via Berry flux diagonalization

Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of polarization presents challenges for automated high-throughput calculations. Berry flux diagonalization [J. Bonini et al., Phys. Rev. B 102, 045141 (2020)] has been proposed as an efficient and reliable alternative, though it has yet to be widely deployed. Here, we assess Berry flux diagonalization using ab initio calculations of a large set of materials, introducing and validating heuristics that ensure branch alignment with a minimal number of intermediate interpolated structures. Our automated implementation of Berry flux diagonalization succeeds in cases where prior interpolation-based workflows fail due to band-gap closures or branch ambiguities. Benchmarking with ab initio calculations of 176 candidate ferroelectrics, we demonstrate the efficacy of the approach on a broad range of insulating materials and obtain accurate effective polarization values with fewer interpolated structures than prior automated interpolation-based workflows. Our real-space heuristics that can predict gauge stability a priori from ionic displacements enable a general automated framework for reliable polarization calculations and efficient high-throughput screening of chemically and structurally diverse polar insulators. These results establish Berry flux diagonalization as a robust and efficient method to compute the effective polarization of solids and to accelerate the data-driven discovery of functional polar materials.

Poteshman, Abigail N. [University of Chicago, IL (↗
DOE OSTI2024

Statistically Resolved Planetary Boundary Layer Height Diurnal Variability Using Spaceborne Lidar Data

The Planetary Boundary Layer Height (PBLH) significantly impacts weather, climate, and air quality. Understanding the global diurnal variation of the PBLH is particularly challenging due to the necessity of extensive observations and suitable retrieval algorithms that can adapt to diverse thermodynamic and dynamic conditions. This study utilized data from the Cloud-Aerosol Transport System (CATS) to analyze the diurnal variation of PBLH in both continental and marine regions. By leveraging CATS data and a modified version of the Different Thermo-Dynamics Stability (DTDS) algorithm, along with machine learning denoising, the study determined the diurnal variation of the PBLH in continental mid-latitude and marine regions. The CATS DTDS-PBLH closely matches ground-based lidar and radiosonde measurements at the continental sites, with correlation coefficients above 0.6 and well-aligned diurnal variability, although slightly overestimated at nighttime. In contrast, PBLH at the marine site was consistently overestimated due to the viewing geometry of CATS and complex cloud structures. The study emphasizes the importance of integrating meteorological data with lidar signals for accurate and robust PBLH estimations, which are essential for effective boundary layer assessment from satellite observations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Presence and Persistence of Putative Lytic and Temperate Bacteriophages in Vaginal Metagenomes from South African Adolescents

The interaction between gut bacterial and viral microbiota is thought to be important in human health. While fluctuations in female genital tract (FGT) bacterial microbiota similarly determine sexual health, little is known about the presence, persistence, and function of vaginal bacteriophages. We conducted shotgun metagenome sequencing of cervicovaginal samples from South African adolescents collected longitudinally, who received no antibiotics. We annotated viral reads and circular bacteriophages, identified CRISPR loci and putative prophages, and assessed their diversity, persistence, and associations with bacterial microbiota composition. Siphoviridae was the most prevalent bacteriophage family, followed by Myoviridae, Podoviridae, Herelleviridae, and Inoviridae. Full-length siphoviruses targeting bacterial vaginosis (BV)-associated bacteria were identified, suggesting their presence in vivo. CRISPR loci and prophage-like elements were common, and genomic analysis suggested higher diversity among Gardnerella than Lactobacillus prophages. We found that some prophages were highly persistent within participants, and identical prophages were present in cervicovaginal secretions of multiple participants, suggesting that prophages, and thus bacterial strains, are shared between adolescents. The number of CRISPR loci and prophages were associated with vaginal microbiota stability and absence of BV. Our analysis suggests that (pro)phages are common in the FGT and vaginal bacteria and (pro)phages may interact.

59 BASIC BIOLOGICAL SCIENCES↗