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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Thermodynamics, local structure, and transport of protons in triple-conducing oxide, BaCo 0.4 Fe 0.4 Zr 0.1 Y 0.1 O 3-δ (BCFZY4411)

Triple-conducting oxides (TCOs) are an emerging class of mixed ionic and electronically conducting materials that show great promise for oxygen reduction/oxygen evolution (ORR/OER) electrocatalysis—primarily in high-temperature ceramic electrochemical cells— but also in aqueous alkaline environments. Their high activity is attributed, at least in part, to their ability to incorporate and transport three mobile charge carriers: protons, oxygen vacancies, and electron-holes Despite their promise, fundamental studies of TCOs are challenging, as transport dynamics from three charge carriers cannot be fully disentangled via traditional electrical measurement techniques. Characterizing proton dynamics in TCOs is particularly difficult as protons are generally the minority carrier, and their conduction response is typically obscured by the oxygen vacancies and electron holes. Here, we demonstrate successful isolation of the proton behavior in an archetypal TCO, BaCo 0.4 Fe 0.4 Zr 0.1 Y 0.1 O 3-δ (BCFZY4411), using a combination of non-electrical techniques. We determine proton uptake and oxygen non-stoichiometry (δ) using thermogravimetric analysis (TGA). X-ray absorption near edge structure (XANES) and neutron diffraction (ND) are used to validate the oxidation state of Co and the δ values obtained through TGA. We apply 1H solid-state magic-angle-spinning (MAS) nuclear magnetic resonance (NMR) to provide insights into local structure, dynamics, and proton kinetics. Finally, the proton transport properties are further quantified using tracer isotope exchange with time-of-flight secondary ion mass spectrometry (ToF-SIMS). Despite the very low proton concentrations in BCFZY4411 (<0.2% under most conditions), our analysis suggests that the oxygen Manuscript File Click here to view linked References 2 reduction and evolution reactions are nevertheless limited by the oxygen ion kinetics (e.g., oxygen surface exchange) rather than the proton kinetics at the reduced operating temperatures (<500 °C) that are targeted for electrochemical cell applications. These findings provide a comprehensive understanding of proton behavior in BCFZY4411 and pave the way for advancing the fundamental study of TCOs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Characterizing how size distribution and concentration affect echogenicity of ultrasound contrast agents

Here, we investigated the effects of UCA gas bubble size distribution and concentration on the generated ultrasound echogenicity signal. Gas bubble size characterization using Coulter Counter and cryogenic-SEM revealed the hollow structure and rare presence of microbubbles >10 µm in a commercial UCA product, Lumason™. Volume-weighed size and concentration were observed to be more sensitive to changes in UCA bubble stability than number-weighted size and concentration. Size distribution measurements showed that the force (e.g., shaking/agitation energy) used to redisperse the sample did not affect the size distribution, concentration, or echogenicity of the UCA sample. The ultrasound backscattering coefficient (BSC) of size fractionated and serial diluted microbubbles showed that the echogenicity signal correlates most with UCA bubble concentration, especially volume-weighted concentration. Findings from this study may be used to support demonstrating the equivalence of a generic UCA product to the reference listed drug.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Radial Segregation between Red Giant Populations in the Globular Cluster NGC 3201: Tentative Role of Varying Mass among the Progenitors

In the globular cluster NGC 3201, we study subpopulations (SPs) of red giants (RGs) distinguished by their characteristics. In its central part, we make use of multicolor Hubble Space Telescope (HST) photometry coupled with spectroscopy of RGs spread out over a larger cluster face. In the color index CI = (m{sub F275W}−m{sub F336W}) −(m{sub F336W}−m{sub F439W}), RGs commonly referred to as first generation, SPI, are separated from the counterparts of the second generation, SPII. The latter are more concentrated than the former at a confidence level of P = 93%, within the field covered by the HST photometry. Their minor portion (∼28%, SPIIm) located in the middle of the δCI range spanned across the split RG branch relative to the splitting edge is more centrally concentrated at a higher confidence level of 96%. We found, from the [Na/Fe]−δCI plot for RGs in common between the photometry and spectroscopy, that SPI and SPII are mostly overlapped within 0.0 < [Na/Fe] < 0.3. RGs with [Na/Fe] < 0.0 (mostly SPI) keep their lower concentration to the cluster center over larger radial distance as compared to SPII RGs with [Na/Fe] > 0.3 at a confidence level of P = 88%. It is increased up to 95% if a restriction on [O/Fe] is imposed. The obtained result, particularly in the central part, is a clue that SPIIm RGs are the descendants of more massive progenitors. Of these RGs approximately one-third probably originate from recent (within the past 1.5 Gyr) blue stragglers with M {sub BS} > 1.1M {sub ☉}, and the other two-thirds could be accounted for by older collision products of primordial MS stars.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Design of Nuclear Criticality Safety Framework for Hands-on Construction of Fast Systems Over Ranges of Multiplication

Since 1945, Los Alamos National Laboratory (LANL) has performed critical experiments, primarily at the Los Alamos Critical Experiments Facility (LACEF) at Technical Area 18 (TA-18). Since 2011, these experiments have been conducted by the National Criticality Experiments Research Center (NCERC), operated by LANL, at the Device Assembly Facility (DAF) in the Nevada National Security Site (NNSS). These experiments utilize various types of Special Nuclear Material (SNM). Some of these experiments utilize what is referred to as the Rocky Flat Shells, which are called such as they came from the Rocky Flats Plant. These concentric hemi-shells are made of Highly Enriched Uranium (HEU), which is 93 w/o 235U. Fig. 1. Subset of the Rocky Flat Shells LANL is designing a new subcritical hands-on experiment with the goal of achieving a neutron multiplication in the range of 50 to 200, which correlates to Keff values of 0.98 to 0.995. ANSI/ANS-1 is the standard for Conduct of Critical Experiments which governs critical operations at NCERC. Section 3.9 of ANSI/ANS-1 states that when manipulating a critical assembly by hand, the predicted k eff of a known configuration should not exceed 0.95 (a neutron multiplication of 20). This presents a challenge, as this system would have a higher multiplication than 20 and the assembly would have to remain subcritical in normal and credible accident scenarios. To ensure the safety of such an assembly, the different normal and abnormal conditions that could alter the criticality 1 MCNP® and Monte Carlo N-Particle® are registered trademarks owned by Triad National Security, LLC, manager and operator of Los Alamos National Laboratory. Any third party use of such registered marks should be properly of the system must be considered and analyzed. If such a condition is deemed to be credible, it will be further investigated using the Monte Carlo N-Particle (MCNP) transport code. If the results of these simulations show that a k eff larger than one could be possible, modifications to the assembly will be made until such an event is deemed no longer possible.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

COMPUTATIONAL MODELING OF IGNITION AND PREMIXED FLAME PROPAGATION INITIATED BY A PRE-CHAMBER TURBULENT JET

Addressing the pressing need for reduced carbon emissions, Turbulent Jet Ignition (TJI) emerges as a promising technology for ultra-lean combustion, offering enhanced thermal efficiencies and minimized cyclic variability in spark-ignited engines. To facilitate rapid testing and integration of this technology, a robust computational modeling framework is crucial. This study delves into the predictive capabilities of computational models for main-chamber ignition and premixed flame propagation using a single-cycle TJI rig measured by Biswas et al. (Applied Thermal Engineering, vol 106, 2016). Employing an open-source compressible flow simulation solver with Large Eddy Simulation (LES) for turbulence modeling, the investigation integrates the conventional Laminar Finite Rate Chemistry (LFRC) model alongside the transported Probability Density Method (PDF) for turbulence-chemistry interaction. A fully-consistent Eulerian Monte-Carlo Fields (EMCF) method is utilized to approximate the transported PDF, while Interaction by Exchange with Mean is employed to close micro-mixing terms in stochastic differential equations. A reduced chemical reaction mechanism with 21 species and 84 reactions (DRM-19) is used for solving chemical kinetics, and a double Gaussian energy deposition model is used to approximate the spark ignition in the pre-chamber. An unstructured O-grid mesh with 0.3 million cells in the prechamber and 1 million cells in the main chamber is employed. Results are divided into two phases: pre-chamber initialization and full TJI simulations. Validation of the predicted pre-chamber flame propagation and the lean ignition in the main-chamber is carried out by using available experimental data. Under quiescent conditions, both the LFRC and transported PDF methods largely underestimate the flame speed and subsequent pressure growth in the pre-chamber. A linear momentum forcing technique is applied to investigate the impact of initial turbulence in the pre-chamber, demonstrating a notable influence on flame propagation. Fine-tuning of the forcing coefficient reproduces the sudden pressure growth observed in the experiment. The experimentally validated pre-chamber simulation serves as the initial condition for the full TJI simulations. It is found that the LFRC model fails to predict lean-ignition in the main-chamber, resulting in a misfiring event. Incorporation of turbulence-chemistry interaction using the transported PDF method substantially improves the prediction of the ignition event in the main-chamber, achieving fair qualitative agreement and quantitative validation of combustion parameters within ±10% of the reported experimental data. The rich simulation results consisting of a full set of statistical description of the thermo-chemical states enable us to gain deep insights into the ignition mechanisms in the main chamber, which is limited when done experimentally. A novel dual ignition phenomenon is revealed in the TJI rig for the first time. Initially, a primary ignition kernel is formed at a downstream location which eventually detaches from the main jet. As the jet momentum decreases, a secondary ignition event follows, this time at a more upstream location which eventually combines with the primary ignition kernel to form a single connected flame front. Investigation of these ignition sequences in chemical composition space reveal distinct differences between the two. The primary ignition event in the main-chamber is followed by a large concentration of active radicals from the pre-chamber jet, accelerating the chain-branching steps, characterizing what has been referred to as flame ignition. In contrast, the secondary ignition occurs in the absence of active radicals in the pre-chamber jet, hence characterized as jet ignition. Further analysis of the effect of pre-chamber jet characteristics on lean ignition in the main-chamber is conducted by setting up cases with different initial pressure ratios (por) between the two chambers, a non-dimensional parameter, ranging from 1.2 to 3.2. As the initial pressure ratio increases, jet momentum increases, with dual ignition observed in cases above por= 2.2. Case with por= 3.2 lead to misfiring. The effect of ignition sequence on global combustion characteristics of TJI is analyzed. Dual ignition events lead to non-monotonicity in combustion characteristics such as global reaction progress variable, flame penetration, and global heat release rate. In dual ignition events, although the rate of fuel consumption and global heat release rate is initially lower, the secondary ignition leads to a sudden increase in flame surface area, resulting in a sudden jump and promoting the overall performance of the TJI system.

42 ENGINEERING↗
DOE OSTI2021

Annual Technology Baseline: The 2021 Electricity Update [Slides]

Consistent cost and performance data for various electricity generation technologies can be difficult to find and may change frequently for certain technologies. With the Annual Technology Baseline (ATB), the National Renewable Energy Laboratory annually provides an organized and centralized set of such cost and performance data. The ATB uses the best information from the Department of Energy national laboratories' renewable energy analysts. The ATB has been reviewed by experts and it includes the following electricity generation technologies: land-based wind, offshore wind, utility-scale solar photovoltaics (PV), commercial-scale solar PV, PV plus storage, residential-scale solar PV, concentrating solar power, geothermal power, hydropower, utility-scale battery storage, coal, and natural gas. EIA data for nuclear and conventional biopower are included for reference. This webinar presentation introduces the 2021 update to the ATB Electricity data and documentation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Thermal Runaway of Nonflammable Localized High‐Concentration Electrolytes for Practical LiNi 0.8 Mn 0.1 Co 0.1 O 2 |Graphite‐SiO Pouch Cells

Abstract With continuous improvement of batteries in energy density, enhancing their safety is becoming increasingly urgent. Herein, practical high energy density LiNi 0.8 Mn 0.1 Co 0.1 O 2 |graphite‐SiO pouch cell with nonflammable localized high concentration electrolyte (LHCE) is proposed that presents unique self‐discharge characteristic before thermal runaway (TR), thus effectively reducing safety hazards. Compared with the reference electrolyte, pouch cell with nonflammable LHCE can increase self‐generated heat temperature by 4.4 °C, increase TR triggering temperature by 47.3 °C, decrease the TR highest temperature by 71.8 °C, and extend the time from self‐generated heat to triggering TR by ≈8 h. In addition, the cell with nonflammable LHCE presents superior high voltage cycle stability, attributed to the formation of robust inorganic‐rich electrode–electrolyte interphase. The strategy represents a pivotal step forward for practical high energy and high safety batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Future impacts of ozone driven damages on agricultural systems

Current ozone (O 3 ) concentration levels entail significant damages in crop yields around the world. The reaction of the emitted precursors (mostly methane and nitrogen oxides) with solar radiation contribute to O 3 levels that exceed established thresholds for crop damage. This paper shows current and projected (up to 2080) relative yield losses (RYLs) driven by O 3 exposure for different crops and the associated economic damages applying dynamic crop production and prices that are calculated per region and period. We adjust future crop yields in the Global Change Assessment Model (GCAM) to reflect the RYLs and analyze the effects on agricultural markets. We find that the changes (generally reductions) in O 3 precursor emissions in a reference scenario would reduce the agricultural damages, compared to present, for most of the regions, with a few exceptions including India, where higher future O3 concentrations have large negative impacts on crop yields. The annual economic impact of O3 driven losses from 2010-2080 are, in billion US dollars at 2015 prices ($B), 5.0-6.0, 9.8-18.8, 6.7-10.6 and 10.4-12.5 for corn, soybeans, rice and wheat, respectively, with the large losses for wheat and soybeans driven by their comparatively high responses to O 3 . When O 3 effects are explicitly modelled as exogenous yield shocks in future periods, there is a direct impact in future agricultural markets. Therefore, the aggregated net present value (NPV) of crop production would be reduced around by $90.8B at a global level. However, these changes are not distributed evenly across regions, and the net present market value of the crops would increase by up to $118.2B (India) or decrease by up to $59.2B (China).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Total metals, carbon, nitrogen & anion concentration data; Slate River & East River floodplains, Crested Butte, CO; May 2022-October 2022

This data package includes processed and undiluted measurements for metal, total carbon, total nitrogen, and anion concentrations from pore water (groundwater) and surface water samples from the Slate River and East River floodplains of Crested Butte, CO, focus field sites for the SLAC Floodplain Hydro-Biogeochemistry SFA. The data was generated as part of the work targeting the overarching research question for the SLAC SFA: How do ubiquitous subsurface interfaces mediate molecular-scale biogeochemical processes and groundwater quality in floodplains and watersheds? Samples were collected between May and October of 2022. These measurements were all recorded at the Arizona Laboratory for Emerging Contaminants (ALEC) at the University of Arizona located in Tucson, AZ. Groundwater samples were extracted from a network of installed rhizon (Rhizosphere Research Products, part no. 19.60.21F, 0.6 micrometer mesh size) and piezometer wells within the river floodplain. All water samples were shaded from sun exposure during extraction from the subsurface and preserved at 4C until measured at ALEC.Analysis by ICP-MS (metals):Measurements for total metals were made on the Agilent 7700x ICP-MS (for total metals) – Agilent Technologies, Santa Clara, CA. The analytical QA/QC protocol was adapted from US EPA Method 200.8 for analysis by ICP-MS. Calibration standards were prepared from multi-element stock solutions (SPEX Certiprep, Metuchen, NJ). Calibration curves include at least 7 points with correlation coefficients > 0.995. The QC protocol includes a continuing calibration blank (CCB), a continuing calibration verification (CCV) solution and at least one quality control sample (QCS) to be analyzed just after calibration and again after every 12 samples and at the completion of the run. The QCS solutions are from an independent source, such as NIST SRM 1643e - Trace elements in water, or QCS solutions from High Purity Standards (Charleston, SC). Acceptable QC responses must be between 90 and 110% of the certified value. Lastly, a suitable internal standard (usually Rh, In, Ga or Ge) is added using on-line addition into the sample line and mixing tee.Analysis by Shimadzu TOC-L (TOC/TN):The TOC-L system is a combustion technique where liquid samples are injected and combusted into CO2 for carbon detection by non-dispersive infrared (NDIR) and NO for detection by chemiluminescence. A calibration curve using five standard solutions between 0.1 and 7 ppm for carbon and 0.05 and 3.5 ppm for nitrogen is made for each type of measurement with a linearity >0.99. All samples, standards, and QC’s are prepared in 24mL scintillation vials that have been baked for 4hrs at 475 Cº and made using RO water (18.2mΩ). QC’s include a calibration blank check (CCB), continuing calibration check (CCC), and a certified reference material check (CRM). All QC’s are within ±10% error and are run before and after each batch of samples. Samples are diluted and rerun if any measurement concentrations are above the highest standard.Analysis by Ion Chromatography (Anions):The instrument used is the Thermo Scientific Dionex ICS-6000 using AS+AG22 column set for anion analysis with sodium carbonate eluent. A calibration curve using five standard solutions between 5 and 250 umol/L is made with a linearity >0.99. Standards and QC’s are prepared in 15mL polypropylene conical tubes, pipetted along with the samples into 1.5mL polypropylene vials. Dilutions are made using RO water (18.2mΩ). QC’s include a calibration blank check (CCB), continuing calibration check (CCC), and a certified reference material check (CRM). All QC’s are within ±10% error and are run before and after each batch of samples. Samples are diluted and rerun if any measurement concentrations are above the highest standard.All files are in csv format.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Machine Learning Vacancy Formation Energy in Nickel-Based Superalloys

Thermal vacancies play a critical role in high-temperature Ni-based superalloys and influence various properties such as creep resistance, oxidation, etc. This study systematically investigates the impact of commonly used transition metals (Cr, Co, Fe), refractory metals (Nb, Ta, Mo, W) and other elements (Al, Cu, Ti, Mn) on the thermodynamic stability of 36 binary, 20 ternary, 11 quaternary, 9 quinary, and 3 senary FCC Ni-based alloys covering various elemental combinations. Density functional theory-based studies on Ni-X binary alloys show that higher concentrations of Cr, Nb, Ta, Al, and Ti introduce significant lattice distortions and broaden the distribution of vacancy formation energies (standard deviation up to 0.15 eV). These elements partially donate electrons, reducing their self-consistent chemical potentials relative to single-element reference values and lowering vacancy formation energies, while Co, Fe, Mo, and W show lower charge localization. These trends extend from 3-6 element alloys, where Cr, Nb, and Ta-rich compositions have low-energy states (~0.5 eV) that increase vacancy concentrations. Finally, graph neural network models are developed to screen over 5000 virtual alloys. Eleven leading compositions are identified with mean vacancy formation energy higher than 1.75 eV and vacancy concentration ~2 orders of magnitude lower than pure Ni at 1000 K. These results provide valuable guidelines to achieve controlled defect engineering in structural alloys.

DFT↗
DOE OSTI2022

Study of Potentiometry for Monitoring Activity of GdCl 3 in Molten LiCl-KCl Salt

In pyroprocessing spent nuclear fuels by electrorefining in molten LiCl-KCl salt, it is desired to monitor in real time the UCl 3 concentration in the salt for safeguards purposes. Current chemical analysis of the highly radioactive salt for electrorefining by an inductively coupled plasma technique is inconvenient and usually time-consuming in generating the salt composition results. In this paper, we evaluated whether a simple potentiometry approach can be used for real-time monitoring the concentration of GdCl 3 , which was used as a surrogate for UCl 3 , in LiCl-KCl-GdCl 3 salt by measuring the open circuit potential of a Gd metal electrode with respect to a Ag/AgCl reference electrode (RE) when GdCl 3 salt was incrementally added to the LiCl-KCl salt. Additions of LaCl 3 , CeCl 3 and NdCl 3 salts were used for evaluating the effects of other chloride salts on the selectivity of the Gd metal electrode vs Ag/AgCl RE. While using potentiometry to determine GdCl 3 concentrations, Gd metal was unexpectedly observed to be unstable and dissolved in LiCl-KCl salt when GdCl 3 is present.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Particle dynamics of nanoplastics suspended in water with soil microparticles: insights from small angle neutron scattering (SANS) and ultra-SANS

Small-angle neutron scattering (SANS) and ultra-SANS (USANS) were employed to understand the aggregation behavior and observe the size reduction for nanoplastics (NPs) formed from a biodegradable mulch film, and microparticles of vermiculite (V), an artificial soil, suspended in water in the presence of low convective shear (ex situ stirring) prior to measurements. Neutron contrast matching was employed to minimize the signal of V (by 100-fold) and thereby isolate the signal due to NPs in the neutron beam, as the contrast match point (CMP) for V (67 vol% deuteration of water) differed from that of NPs by more than 20%. The original NPs' size distribution was bimodal: <200 nm and 500–1200 nm, referred to as small and large NPs, i.e., SNPs and LNPs, respectively. In the absence of V, SNPs formed homoaggregates at higher concentrations that decreased with stirring time, while the size of LNPs remained unchanged. The presence of V at 2-fold lower concentration than NPs did not change the size of SNPs but reduced the size of LNPs by nearly 2-fold as stirring time increased. Because the size of SNPs and LNPs did not differ substantially between CMP and 100% D 2 O solvents, it is evident that SNPs and LNPs are mainly composed of NPs and not V. In conclusion, the results suggest that LNPs are susceptible to size reduction through collisions with soil microparticles via convection, yielding SNPs near soil–water interfaces within vadose zones.

Nanoplastics↗
DOE OSTI2023

SoyFACE Fumigation Data Files

This data set is related to the SoyFACE experiments, which are open-air agricultural climate change experiments that have been conducted since 2001. The fumigation experiments take place at the SoyFACE farm and facility in Champaign County, Illinois during the growing season of each year, typically between June and October. - The "SoyFACE Plot Information 2001 to 2021" file contains information about each year of the SoyFACE experiments, including the fumigation treatment type (CO2, O3, or a combination treatment), the crop species, the plots (also referred to as 'rings' and labeled with numbers between 2 and 31) used in each experiment, important experiment dates, and the target concentration levels or 'setpoints' for CO2 and O3 in each experiment. - This data set includes files with minute readings of the fumigation levels ( "SoyFACE 1-Minute Fumigation Data Files" folder) from the SoyFACE experiments. The "Soyface 1-Minute Fumigation Data Files" folder contains sub-folders for each year of the experiments, each of which contains sub-folders for each ring used in that year's experiments. This data set also includes hourly data files for the fumigation experiments ( "SoyFACE Hourly Fumigation Data Files" folder) created from the 1-minute files, and hourly ambient/weather data files for each year of the experiments ( "Hourly Weather and Ambient Data Files" folder). The ambient CO2 and O3 data are collected at SoyFACE, and the weather data are collected from the SURFRAD and WARM weather stations located near the SoyFACE farm. - The "Fumigation Target Percentages" file shows how much of the time the CO2 and O3 fumigation levels are within a 10 or 20 percent margin of the target levels when the fumigation system is turned on. - The "Matlab Files" folder contains custom code (Aspray, E.K.) that was used to clean the "SoyFACE 1-Minute Fumigation Data" files and to generate the "SoyFACE Hourly Fumigation Data" and "Fumigation Target Percentages" files. Code information can be found in the "SoyFACE Hourly Fumigation Data Explanation" file. - Finally, the " * Explanation" files contain information about the column names, units of measurement, and other pertinent information for each data file. * NOTE: We have identified some files in the “SoyFACE 1-Minute Fumigation Data Files” folder in our SoyFACE data set submission that were not downloaded properly - the files were present in the folder, but the actual files were empty. V3 ensures that there are no longer any empty files in the data set.

agricultural↗
DOE OSTI2026

Human RNome Project draft human RNome sequence of GM12878, B-cell line, obtained by mass-spectrometry sequencing, long-read sequencing and short-read sequencing.

Here we report the first draft of the human RNome sequence, a reference map of RNA chemical modifications in a human B-cell line. RNA carries a diverse repertoire of chemical modifications that regulate gene expression, cellular function, and responses to physiological and pathological cues. Yet, unlike the genome, no reference map of RNA modifications is available for any human cell. To generate this resource, the Human RNome Project Consortium analyzed a shared RNA preparation from the well-characterized GM12878 B-cell line using short-read sequencing, long-read direct RNA sequencing, and mass spectrometry, generating more than 7.1 billion sequencing reads spanning approximately 1.2 trillion nucleotides. The resulting maps of the human RNome reveal that RNA modifications are organized according to function, transcript architecture, and cellular identity. Modifications concentrate at functional centers of ribosomal and transfer RNAs, follow the canonical topology of N6-methyladenosine in coding transcripts, and form coordinated hotspots in immune regulatory genes. This first reference human RNome provides a foundation for understanding how RNA chemistry shapes cellular identity, human disease, and the development of RNA-based therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

High concentrations of ice: Investigations using polarimetric radar observations combined with in situ measurements and cloud modeling (Final Report)

This DOE-funded joint project had the over-arching goal of understanding the reasons for observed size distributions of ice particles in cold clouds. Its approach involves the use of cloud models and field observations by radar and aircraft of real storms. The project addresses three major research objectives: (1) Utilize a novel polarimetric radar technique to retrieve size distributions and amounts of ice from radar data collected during the previous DOE ARM field campaigns; (2) Evaluate the results of ice microphysical retrievals using available in situ aircraft measurements and other remote sensors (e.g., vertically pointing cloud radars and wind profilers); (3) Improve the treatment of microphysical processes leading to cloud glaciation and ice multiplication in numerical cloud models. The study was performed by three research organizations: University of Oklahoma, The Hebrew University of Jerusalem, Israel, and Lund University, Sweden. The Israel and Swedish partners were funded by the sub-awards from the University of Oklahoma. Cloud modeling studies have been performed by the research teams at The Hebrew University of Jerusalem (HUJ) and Lund University to identify the origins of high concentrations of cloud ice in areas of high ice water content (HIWC). The Hebrew University Cloud Model (HUCM) with full spectral bin microphysics and the Lund University aerosol-cloud (AC) model with a hybrid bin / bulk microphysics scheme complementing HUCM were utilized for simulations. Both research teams had particular focus on secondary ice production (SIP) as one of the possible sources of enhanced ice concentration. The HUJ group suggested a novel concept of ice multiplication during droplet freezing. It is assumed that splintering and droplet fragmentation during droplet freezing takes place because of dendritic growth within a supercooled drop. The resulting simulations of SIP generated small ice in concentrations exceeding hundreds per liter similar to what was observed in the HIWC regions of the tropical storms. The Lund team explored the SIP mechanisms such as breakup of ice particles due to ice-ice collisions and ice sublimation that are expected to dominate the continental storms. They also quantified the impact of homogeneous nucleation of cloud droplets on the total number concentration of ice at very low temperatures near the tops of the clouds. Additionally, the Lund AC model is able to simulate the effect of aerosols of various types (including biological) on the cloud life cycle and the corresponding ice production. The HUCM / AC model was used to simulate one of the “golden” cases of the DOE MC3E campaign on 20 May 2011. The model output was converted into the fields of polarimetric radar variables using the polarimetric radar forward operator developed at the University of Oklahoma and compared with radar observations and in situ microphysical measurements onboard research aircraft. It was demonstrated that specific differential phase KDP is the best radar parameter to identify the HIWC areas and quantify the corresponding ice parameters. For the first time, the shape of the vertical profile of KDP was realistically reproduced by the cloud model with the KDP maximum in the dendritic growth layer (DGL) centered at the -15°C isotherm. The University of Oklahoma team has developed a methodology for polarimetric radar retrievals of such microphysical parameters of ice as ice water content (IWC), mean volume diameter (Dm), and total number concentration (Nt) of ice particles. These retrievals have been validated using in situ aircraft measurements during 6 field campaigns and proved to be quite robust and reliable. This allowed to build the first climatology of the vertical profiles of polarimetric radar variables and retrieved microphysical parameters for the three types of weather systems: continental MCSs, maritime MCSs, and tropical cyclones / hurricanes (Hu and Ryzhkov 2022). The data were collected by a multitude of the WSR-88D radars in 13 continental and 10 maritime MCSs and 11 landfalling hurricanes. The HIWC areas were identified within the examined storms and the corresponding “HIWC statistics” was compared with the “background” one without HIWC. An overarching conclusion of the study is that maritime tropical storms (MCSs and hurricanes) are characterized by smaller size ice in higher concentration compared to the continental MCSs. High ice water content in the HIWC areas is primarily caused by a strong jump in a number concentration of ice particles rather than the increase of their size compared to the “background” environment. This may point to the homogeneous nucleation of excessive amounts of supercooled droplets and / or secondary ice production as the possible origins of HIWC. Such a climatology provides a good observational reference for the modelers to evaluate the performance of their models. As an example, the in-depth analysis of the 20 May 2011 MC3E case shows that the advanced cloud models developed in the course of this study still tend to underestimate the number concentration of ice in the HIWC areas although they succeed in reproducing realistically looking vertical profiles of IWC and Nt. The results of the project research are summarized in 13 journal papers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Effect of Solvent Motion on Ion Transport in Electrolytes

We use concentrated solution theory to derive an equation governing solvent velocity in a binary electrolyte when a current passes through it. This equation, in combination with the material balance equation, enables the prediction of electrolyte concentration profiles and species velocities as a function of space and time. This framework is used to predict ion velocities in Li-Li symmetric cells containing a mixture of lithium bis(trifluoromethanesulfonyl)imide and poly(ethylene oxide) (LiTFSI/PEO), for which the cation transference number relative to the solvent velocity, ${t}_{+}^{0},$ can be either positive or negative, depending on salt concentration. Accounting for the solvent motion is increasingly important at higher concentrations. Especially for negative ${t}_{+}^{0},$ if solvent velocity is set to zero, the cation velocity, based on the electrode-electrolyte interface reference frame, is pointed opposite to the current flow. However, when solvent motion is taken into account, the cation velocity, based on the same reference frame, is in the same direction as the current. This analysis demonstrates the importance of accounting for solvent velocity rigorously in seemingly simple systems such as symmetric cells.

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

Assessment of Contaminant Bioaccumulation in Aquatic Biota on and Adjacent to the Oak Ridge Reservation—2020

This report provides information on contaminant concentrations in multiple wildlife prey species inhabiting or associated with water bodies on and downstream from the Oak Ridge Reservation (ORR), including regional reference sites. This information can be used to understand the nature and extent of contaminant exposure and transfer through the food web and to provide a baseline for evaluating temporal trends in contaminant exposure and accumulation. This information was gathered as part of the Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) Five-Year Review (FYR) process, and it also addresses regulator comments on the annual Remediation Effectiveness Report (RER). This report summarizes the results of biological sampling completed in the spring and summer of 2020, prior to the 2021 FYR. Sampled locations included key sites upstream from the point sources of contaminants, along with watershed integration points on and off the ORR. Integration points are spatially the most important sampling sites because they capture biological responses to upstream contaminant inputs from both aqueous and groundwater sources, as well as responses to various remedial actions. These sites are most often located at a watershed administration unit boundary and may have regulatory significance for performance measures. In many cases, there are long-term biological and other monitoring data associated with these sites; these data generally fall within the areas of exposure and effects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The Transference Number

The performance of rechargeable batteries and other electrochemical systems depends on the rate at which the working ion (often a cation) is transported from one electrode to the other. The cation transference number is an important transport parameter that affects this rate. The purpose of this perspective is to distinguish between approximate and rigorous methods used in the literature to measure the transference number. We emphasize the fact that this parameter is dependent on the reference frame used in the analysis; care must be taken when comparing values obtained from different sources to account for differences in reference frames. We present data obtained from a well‐characterized electrolyte. We compare rigorously determined transference numbers in two reference frames with values obtained by an approximate method. We conclude with a qualitative discussion of the relationship between the transference number and salt concentration gradients that are obtained when current is drawn through a battery.

Gao, Kevin W.↗