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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Hot-melt extrudability of amorphous solid dispersions of flubendazole-copovidone: An exploratory study of the effect of drug loading and the balance of adjuvants on extrudability and dissolution

The FDA-approved anthelmintic flubendazole has shown potential to be repositioned to treat cancer and dry macular degeneration; however, its poor water solubility limits its use. Amorphous solid dispersions may overcome this challenge, but the balance of excipients may impact the preparation method and drug release. Here, we evaluate the influence of adjuvants and drug loading on the development of an amorphous solid dispersion of flubendazole-copovidone by hot-melt extrusion. The drug, copovidone, and adjuvants (magnesium stearate and hydroxypropyl cellulose) mixtures were statistically designed, and the process was performed in a twin-screw extruder. The study showed that flubendazole and copovidone mixtures were highly extrudable, except when drug loading was high (>40%). Furthermore, magnesium stearate positively impacted the extrusion and was more effective than hydroxypropyl cellulose. The extruded materials were evaluated by modulated differential scanning calorimetry and X-ray powder diffraction, obtaining positive amorphization and physical stability results. Pair distribution function analysis indicated the presence of drug rich domains with medium-range order structure and no evidence of polymer-drug interaction. All extrudates presented faster dissolution (HCl, pH 1.2) than pure flubendazole, and both adjuvants had a notable influence on the dissolution rate. In conclusion, hot-melt extrusion may be a viable option to obtain stable flubendazole: copovidone amorphous dispersions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Identification Uncertainty in Inverse Material Model Parameter Determination: A Sensitivity‐Based Decision Process for Load Path Selection

This research proposes a sensitivity-based framework for selecting the optimal prescribed loading path for a biaxial cruciform specimen. Optimality here is determined by the direction and magnitude of the prescribed displacement that minimizes the influence of random noise on the material model parameter identification. Using simulated experimental data based on finite element simulation, in this work, we identify the material model parameters of a Ludwik hardening model and plane stress implementation of the Hill-48 yield criterion using finite element model updating (FEMU). Our analysis reveals that the identification (or estimator) uncertainty of model parameters depends on the displacement boundary conditions (i.e., loading sequence) and the ground-truth value of the individual parameters. Optimal experimental design (OED) criteria based on the Fisher information matrix were investigated to mitigate indecision in the choice of optimal load path when the identification uncertainty of different material model parameters optimized at different load paths. The determinant of the Fisher information matrix was chosen here as the more useful metric due to its ability to capture uncertainty of the most influential material model parameters. The proposed framework demonstrates potential for real-time automated load step selection using scalar criteria derived prior to mechanical loading. The framework can be generalized to other geometries, boundary conditions and material models, allowing this procedure to be utilized for different experimental configurations and materials.

Fayad, Samuel S. [University of Illinois at Urbana↗
DOE OSTI2024

Soil Carbon Stocks Not Linked to Aboveground Litter Input and Chemistry of Old-Growth Forest and Adjacent Prairie

The long-standing assumption that aboveground plant litter inputs have a substantial influence on soil organic carbon storage (SOC) and dynamics has been challenged by a new paradigm for SOC formation and persistence. We tested the importance of plant litter chemistry on SOC storage, distribution, composition, and age by comparing two highly contrasting ecosystems: an old-growth coast redwood (Sequoia sempervirens) forest, with highly aromatic litter, and an adjacent coastal prairie, with more easily decomposed litter. We hypothesized that if plant litter chemistry was the primary driver, redwood would store more and older SOC that was less microbially processed than prairie. Total soil carbon stocks to 110 cm depth were higher in prairie (35 kg C m —2 ) than redwood (28 kg C m —2 ). Radiocarbon values indicated shorter SOC residence times in redwood than prairie throughout the profile. Higher amounts of pyrogenic carbon and a higher degree of microbial processing of SOC appear to be instrumental for soil carbon storage and persistence in prairie, while differences in fine-root carbon inputs likely contribute to younger SOC in redwood. We conclude that at these sites fire residues, root inputs, and soil properties influence soil carbon dynamics to a greater degree than the properties of aboveground litter.

13C-NMR spectroscopy↗
DOE OSTI2024

Trade-off between processability and device performance in donor–acceptor semiconductors revealed using discrete siloxane side chains

Donor–acceptor polymeric semiconductors are crucial for state-of-the-art applications, such as electronic skin mimics. The processability, and thus solubility, of these polymers in benign solvents is critical and can be improved through side chain engineering. Nevertheless, the impact of novel side chains on backbone orientation and emerging device properties often remains to be elucidated. Here, we investigate the influence of elongated linear and branched discrete oligodimethylsiloxane (oDMS) side chains on solubility and device performance. Thereto, diketopyrrolopyrrole–thienothiophene polymers are equipped with various oDMS pendants (PDPPTT-Si n ) and subsequently phase separated into lamellar domains. The introduction of a branching point in the siloxane significantly enhanced the solubility of the polymer, as a result of increased backbone distortion. Simultaneously, the charge carrier mobility of the polymers decreased by an order of magnitude upon functionalization with long and/or branched siloxanes. This work unveils the intricate balance between processability and device performance in organic semiconductors, which is key for the development of next-generation electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Long-range transported continental aerosol in the eastern North Atlantic: three multiday event regimes influence cloud condensation nuclei

Abstract. The eastern North Atlantic (ENA) is a region dominated by pristine marine environment and subtropical marine boundary layer clouds. Under unperturbed atmospheric conditions, the regional aerosol regime in the ENA varies seasonally due to different seasonal surface-ocean biogenic emissions, removal processes, and meteorological regimes. However, during periods when the marine boundary layer aerosol in the ENA is impacted by particles transported from continental sources, aerosol properties within the marine boundary layer change significantly, affecting the concentration of cloud condensation nuclei (CCN). Here, we investigate the impact of long-range transported continental aerosol on the regional aerosol regime in the ENA using data collected at the U.S. Department of Energy's (DOE) Atmospheric Radiation Measurement (ARM) user facility on Graciosa Island in 2017 during the Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) campaign. We develop an algorithm that integrates number concentrations of particles with optical particle dry diameter (Dp) between 100 and 1000 nm, single scattering albedo, and black carbon concentration to identify multiday events (with duration >24 consecutive hours) of long-range continental aerosol transport in the ENA. In 2017, we detected nine multiday events of long-range transported particles that correspond to ∼ 7.5 % of the year. For each event, we perform HYSPLIT 10 d backward trajectories analysis, and we evaluate CALIPSO aerosol products to assess, respectively, the origins and compositions of aerosol particles arriving at the ENA site. Subsequently, we group the events into three categories, (1) mixture of dust and marine aerosols, (2) mixture of marine and polluted continental aerosols from industrialized areas, and (3) biomass burning aerosol from North America and Canada, and we evaluate their influence on aerosol population and cloud condensation nuclei in terms of potential activation fraction and concentrations at supersaturation of 0.1 % and 0.2 %. The arrival of plumes dominated by the mixture of dust and marine aerosol in the ENA in the winter caused significant increases in baseline Ntot. Simultaneously, the baseline particle size modes and CCN potential activation fraction remained almost unvaried, while cloud condensation nuclei concentrations increased proportionally to Ntot. Events dominated by a mixture of marine and polluted continental aerosols in spring, fall, and winter led to a statistically significant increase in baseline Ntot, a shift towards larger particular sizes, a higher CCN potential activation fractions, and cloud condensation nuclei concentrations of >170 % and up to 240 % higher than during baseline regime. Finally, the transported aerosol plumes characterized by elevated concentration of biomass burning aerosol from continental wildfires detected in the summertime did not statistically contribute to increase baseline aerosol particle concentrations in the ENA. However, particle diameters were larger than under baseline conditions, and CCN potential activation fractions were >75 % higher. Consequentially, cloud concentration nuclei concentrations increased by ∼ 115 % during the period affected by the biomass burning events. Our results suggest that, through the year, multiday events of long-range continental aerosol transport periodically affect the ENA and represent a significant source of CCN in the marine boundary layer. Based on our analysis, in 2017, the multiday aerosol plume transport dominated by a mixture of dust and marine aerosol, a mixture of marine and polluted continental aerosols, and biomass burning aerosols caused increases in the NCCN baseline regime of, respectively, 6.6 %, 8 %, and 7.4 % at SS 0.1 % (and, respectively, 6.5 %, 8.2 %, and 7.3 % at SS 0.2 %) in the ENA.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Strategies for Semiconductor/Electrocatalyst Coupling toward Solar‐Driven Water Splitting

Abstract Hydrogen (H 2 ) has a significant potential to enable the global energy transition from the current fossil‐dominant system to a clean, sustainable, and low‐carbon energy system. While presently global H 2 production is predominated by fossil‐fuel feedstocks, for future widespread utilization it is of paramount importance to produce H 2 in a decarbonized manner. To this end, photoelectrochemical (PEC) water splitting has been proposed to be a highly desirable approach with minimal negative impact on the environment. Both semiconductor light‐absorbers and hydrogen/oxygen evolution reaction (HER/OER) catalysts are essential components of an efficient PEC cell. It is well documented that loading electrocatalysts on semiconductor photoelectrodes plays significant roles in accelerating the HER/OER kinetics, suppressing surface recombination, reducing overpotentials needed to accomplish HER/OER, and extending the operational lifetime of semiconductors. Herein, how electrocatalyst coupling influences the PEC performance of semiconductor photoelectrodes is outlined. The focus is then placed on the major strategies developed so far for semiconductor/electrocatalyst coupling, including a variety of dry processes and wet chemical approaches. This Review provides a comprehensive account of advanced methodologies adopted for semiconductor/electrocatalyst coupling and can serve as a guideline for the design of efficient and stable semiconductor photoelectrodes for use in water splitting.

Thalluri, Sitaramanjaneya Mouli↗
DOE OSTI2024

A Fresh Take: Seasonal Changes in Terrestrial Freshwater Inputs Impact Salt Marsh Hydrology and Vegetation Dynamics

Abstract Salt marshes exist at the terrestrial-marine interface, providing important ecosystem services such as nutrient cycling and carbon sequestration. Tidal inputs play a dominant role in salt marsh porewater mixing, and terrestrially derived freshwater inputs are increasingly recognized as important sources of water and solutes to intertidal wetlands. However, there remains a critical gap in understanding the role of freshwater inputs on salt marsh hydrology, and how this may impact marsh subsurface salinity and plant productivity. Here, we address this knowledge gap by examining the hydrologic behavior, porewater salinity, and pickleweed ( Sarcocornia pacifica also known as Salicornia pacifica) plant productivity along a salt marsh transect in an estuary along the central coast of California. Through the installation of a suite of hydrometric sensors and routine porewater sampling and vegetation surveys, we sought to understand how seasonal changes in terrestrial freshwater inputs impact salt marsh ecohydrologic processes. We found that salt marsh porewater salinity, shallow subsurface saturation, and pickleweed productivity are closely coupled with elevated upland water level during the winter and spring, and more influenced by tidal inputs during the summer and fall. This seasonal response indicates a switch in salt marsh hydrologic connectivity with the terrestrial upland that impacts ecosystem functioning. Through elucidating the interannual impacts of drought on salt marsh hydrology, we found that the severity of drought and historical precipitation can impact contemporary hydrologic behavior and the duration and timing of the upland-marsh hydrologic connectivity. This implies that the sensitivity of salt marshes to climate change involves a complex interaction between sea level rise and freshwater inputs that vary at seasonal to interannual timescales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Historic and modern nuclear graphite impurities: Pathways to improved waste strategies

Graphite has been used in large volumes as a structural material and neutron moderator since the earliest days of nuclear fission. However, no international consensus exists on the disposal of irradiated graphite, leaving much of the historic radioactive graphite inventory in interim vault or silo storage. With several new graphite-moderated reactors planned or under construction, the issue of graphite waste management is becoming increasingly urgent. This paper reviews and quantifies impurities in both historic and modern nuclear graphite, with emphasis on nitrogen—responsible for much of the 14 C inventory—and chlorine, which plays a critical role in repository performance and design. Modern graphites, benefitting from stringent quality-control measures developed for non-nuclear industries, meet or exceed the ASTM Ultra-High Purity nuclear standards, even without halide purification. Both chlorine and nitrogen concentrations have declined over time. For chlorine, identified as a key impurity influencing U.S. waste repository design, we propose a target of 0.1 appm in as-fabricated billets as a reasonable benchmark. Nitrogen sources are traced throughout the graphite production process, with surface and bulk concentrations characterized for all materials studied. Modern graphites commonly exhibit nitrogen levels below 5 appm, with values approaching 1 appm achievable. Using such reduced-nitrogen grades is critical to keeping graphite-induced radioactivity below the greater-than-Class-C waste threshold, thereby avoiding disposal cost penalties of nearly an order of magnitude.

Chlorine↗
DOE OSTI2024

Amplified Extreme Floods and Shifting Flood Mechanisms in the Delaware River Basin in Future Climates

Abstract Historical records in the Delaware River Basin reveal complex and spatially diverse flood generating mechanisms influenced by the region's mountains‐to‐plains gradients. This study focuses on predicting future flood hazards and understanding the underlying drivers of changes across the region. Using a process‐based hydrological model, we analyzed the hydrometeorological condition of each historical and future flood event. For each event, at the subbasin scale, we identified the dominant flood generating mechanism, including snowmelt, rain‐on‐snow, short‐duration rain, and long‐duration rain. The rain‐induced floods are further categorized based on the soil's Antecedent Moisture Condition (AMC) before the event, whether dry, normal, or wet. Our historical analysis suggests that rain‐on‐snow is the primary flood mechanism of the Upper Basin. Although most frequent, the magnitude of rain‐on‐snow floods is often less severe than short rain floods. In contrast, historical floods in the Lower Basin are primarily caused by short rain under normal AMC. Given the uncertainties in climate projections, we used an ensemble of future climate scenarios for flood projections. Despite variations in regional climate projections, coherent perspectives emerge: the region will shift toward a warmer, wetter climate, with a projected intensification of extreme floods. The Upper Basin is projected to experience a marked decrease in rain‐on‐snow floods, but a substantial increase in short rain floods with wet AMC. The largest increase in flood magnitude will be driven by short rains with wet AMC in the Upper Basin and by short rains with normal AMC in the Lower Basin.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Empirical Dynamic Modeling Reveals Complexity of Methane Fluxes in a Temperate Salt Marsh

Abstract Methane dynamics within salt marshes are complex because vegetation types, temperature, oscillating water levels, and changes in salinity and redox conditions influence CH 4 production, consumption, oxidation, and emissions. These non‐linear and complex interactions among variables affect the traditionally expected functional relationships and present challenges for interpreting and developing process‐based models. We employed empirical dynamic modeling (EDM) and convergent cross mapping (CCM) as a novel approach for characterizing seasonal/multiday and diurnal CH 4 dynamics by inferring causal variables, lags, and interconnections among multiple biophysical variables within a temperate salt marsh using 5 years of eddy covariance data. EDM/CCM is a nonparametric approach capable of quantifying the coupling between variables while determining time scales where variable interactions are the most relevant. We found that gross primary productivity, tidal creek dissolved oxygen, and temperature were important for seasonal/multiday dynamics (rho = 0.73–0.80), while water level was most important for diurnal dynamics during both the growing and dormancy phenoperiods (rho = 0.72 and 0.56, respectively). Lags for the top‐ranked variables (i.e., gross primary productivity, dissolved oxygen, temperature, water level) occurred between 1 and 5 weeks at the seasonal scale and 1–24 hr at the diurnal scale. The EDM had high prediction capabilities for intra‐/inter‐seasonal patterns and annual CH 4 sums but had limitations in representing large, infrequent fluxes. Results highlight the importance of non‐linearity, drivers, lag times, and interconnections among multiple biophysical variables that regulate CH 4 fluxes in tidal wetlands. This research introduces a novel approach to examining CH 4 fluxes, which will aid in evaluating current paradigms in wetlands and other ecosystems.

Environmental Sciences & Ecology↗
DOE OSTI2021

Relationship between liquid nanoscale structure in solvents and the strength of the Hofmeister effect in extraction experiments

In this study, we used mixtures of carboxylic acids and amines as solvents for the liquid–liquid extraction of copper salts with various anions from aqueous phase, and systematically varied the acid/amine ratio to determine its influence on extraction efficiency. The organic phases resulting from these extraction experiments were studied using small-angle X-ray scattering (SAXS), establishing a connection between the extraction process and the liquid structure. Furthermore, a relationship is found between the extent of extraction for the metal salt, the strength of the Hofmeister effect of the anions of the salt, and the characteristic lengthscale of the observed liquid nanoscale structure before and after extraction.

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

Monte carlo simulations and experiments of all-silica zeolite LTA assembly combining structure directing agents that match cage sizes

In this work, we investigated the influence of organic structure-directing agents (OSDAs) on the formation rates of all-silica zeolite LTA using both simulations and experiments, to shed light on the crystallization process. We compared syntheses using one OSDA with a diameter close to the size of the large cavity in LTA, and two OSDAs of diameters matching the sizes of both the small and large LTA cavities. Reaction-ensemble Monte Carlo (RxMC) simulations predict a speed up of LTA formation using two OSDAs matching the LTA pore sizes; this qualitative result is confirmed by experimental studies of crystallization kinetics, which find a speedup in all-silica LTA crystallization of a factor of 3. Analyses of simulated rings and their Si–O–Si angular energies during RxMC crystallizations show that all ring sizes in the faster crystallization exhibit lower angular energies, on average, than in the slower crystallization, explaining the origin of the speedup through packing effects.

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

Mechanistic understanding of carbon mineralization in fracture systems using microfluidics

Carbon mineralization in mafic and ultramafic rocks presents an opportunity for permanent carbon storage in the Earth's subsurface. However, due to their lower permeability, pre-existing fracture networks are key for mineralization to occur. Therefore, to fully develop this technology, a mechanistic understanding of the mineralization behavior in fractures with the consideration of hydrodynamic components is required. We use high-pressure microfluidics to investigate key mechanisms influencing dissolution–precipitation in a fracture network. The experiments were conducted in micromodels made of natural rocks with a comb-shaped flow channel to mimic a fracture network. This enabled studying the effect of injection rate on coupled dissolution–precipitation in advection and diffusion-dominated flow paths. We used gypsum carbonation as an analog reaction to allow for realistic experimental time frames due to its rapid reaction kinetics. The experimental work is coupled with high-fidelity numerical simulations to enhance our understanding of the parameters affecting the mineralization reaction. Our results demonstrate the importance of flow rate on the rate and nature of the gypsum carbonation reaction revealing that higher flow rates enable deeper penetration of the mineral precipitation front into the dead-end channels. This is an important finding since for sustained mineralization in a fracture network, precipitation in dead-ends while still allowing for flowing fractures is critical. Detailed characterization of the precipitates showed that lower flow rates led to porous and loose precipitates in the form of aragonite while higher flow rates mimicked supersaturation behavior leading to the formation of calcite. The reactive transport simulations further demonstrated the significance of flow velocity in advection-dominated channels to influence the efficiency of carbon mineralization in diffusion-dominated channels, potentially clogging of dead-end channels. These findings highlight the need for coupling chemical, mechanical, and hydrodynamic processes to evaluate the nature and extent of carbon mineralization in fractured media critical for permanent storage in mafic and ultramafic formations. This research further highlights the need for more investigation in potential subsurface fracture generation techniques to aid carbon mineralization.

25 ENERGY STORAGE↗
DOE OSTI2025

Comparing field and lab quantitative stable isotope probing for nitrogen assimilation in soil microbes

ABSTRACT Soil microbial communities play crucial roles in nutrient cycling and can help retain nitrogen in agricultural soils. Quantitative stable isotope probing (qSIP) is a useful method for investigating taxon-specific microbial growth and utilization of specific nutrients, such as nitrogen (N). Typically, qSIP is performed in a highly controlled lab setting, so the field relevance of lab qSIP studies remains unknown. We conducted and compared tandem lab and field qSIP to quantify the assimilation of 15 N by maize-associated soil prokaryotic communities at two agricultural sites. Here, we show that field qSIP with 15 N can be used to measure taxon-specific microbial N assimilation. Relative 15 N assimilation rates were generally lower in the field, and the magnitude of this difference varied by site. Rates differed by method (lab vs field) for 19% of the top N assimilating genera. The field and lab measures were more comparable when relative assimilation rates were weighted by relative abundance to estimate the proportion of N assimilated by each genus with only ~10% of taxa differing by method. Of those that differed, the taxa consistently higher in the lab were inclined to have opportunistic lifestyle strategies, whereas those higher in the field had niches reliant on plant roots or in-tact soil structure (biofilms, mycelia). This study demonstrates that 15 N-qSIP can be successfully performed using field-incubated soils to identify microbial allies in N retention and highlights the strengths and limitations of field and lab qSIP approaches. IMPORTANCE Soil microbes are responsible for critical biogeochemical processes in natural and agricultural ecosystems. Despite their importance, the functional traits of most soil organisms remain woefully under-characterized, limiting our ability to understand how microbial populations influence the transformation of elements such as nitrogen (N) in soil. Quantitative stable isotope probing (qSIP) is a powerful tool to measure the traits of individual taxa. This method has rarely been applied in the field or with 15 N to measure nitrogen assimilation. In this study, we measured genus-specific microbial nitrogen assimilation in two agricultural soils and compared field and lab 15 N qSIP methods. Our results identify taxa important for nitrogen assimilation in agricultural soils, shed light on the field relevance of lab qSIP studies, and provide guidance for the future application of qSIP to measure microbial traits in the field.

Reed, Kinsey (ORCID:0000000155178664)↗
DOE OSTI2020

Hydrodynamic instabilities and heat transfer characteristics in the duct flow of a fluid in the supercritical thermodynamic regime

The behavior of fluids at supercritical thermodynamic conditions is inherently complex due to large variations in thermodynamic and transport properties. Recent numerical and experimental investigations illustrate ongoing interest for these fluids, especially supercritical CO 2 and supercritical water, for a variety of applications. For example, supercritical water reactors (SCWR) operate in this extreme condition of high-pressure and temperature, resulting in highly dynamic flow fields and unexpected heat transfer regimes. The potential heat transfer benefits in this regime are directly associated with the extreme variations in thermodynamic and transport properties, which occur at, and above, the critical point. This work characterizes the hydrodynamic instabilities that arise for fluids at supercritical thermodynamic conditions when buoyancy forces are significant. Two specific configurations are considered, a natural convection cavity flow, and a mixed convection, heated, horizontal channel flow. Natural convection flow in a cavity is a classical configuration with expected behavior below the critical point. This configuration aids in characterizing the effect of the variable properties in the supercritical thermodynamic regime. Further, limited studies in the existing literature have been conducted for low-Reynolds and intermediate-Rayleigh numbers, mixed-convection channel flows for supercritical water, which is the focus of the channel flow configuration. To investigate the thermally driven hydrodynamic instabilities in this regime, a high-order fully-implicit numerical method is used. Such strong variations in thermophysical properties (in particular, density) are difficult to simulate and an altogether compressible framework is needed. Therefore, the compressible Navier-Stokes equations are solved without any additional assumptions. The fully implicit, high-order in space and time, reconstructed discontinuous Galerkin method as implemented within the multi-physics code called ALE3D (Arbitrary Lagrangian and Eulerian in 2D and 3D), developed at Lawrence Livermore National Laboratory (LLNL), is used. This fully implicit, L-stable method accurately captures the compressible nature of the ow in the limit of very low Mach number. It has been widely accepted that above the critical point, only one phase is observed. However, recent research has indicated the existence of the distinct gas-like and liquid-like regions separated by the Widom line, the locus of the maxima of the specific heat. Along the Widom line, density decreases 6-fold, viscosity drops by a factor of 2, while specific heat spikes by an order of magnitude. These variations, specifically in density and viscosity, produce a thick pseudo-interface and flow dynamics behavior akin to film boiling. A pseudo-film at the heated wall of the cavity and the horizontal channel is observed where buoyancy forces induce mixing through the specific configurations. Further the local Rayleigh and Richardson numbers provide maps of the flow field and the buoyancy forces driving the microscopic mixing. In the first chapter, I describe a background of supercritical fluid and the various applications. The second chapter focuses on the mathematical model and numerical method used for simulations, where a description of the equation of state for supercritical water is described. The third chapter focuses on the natural convection cavity with a heated bottom wall. In this cavity a gas-like and a liquid-like flow within the supercritical thermodynamic regime are observed. The fourth chapter focuses on a forced convection, horizontal channel, distinguishing between the gas-like, liquid-like, and mixed flow regimes. Mixed convection flow, with the addition of gravitational forces in the horizontal channel show the influence of variable properties on the hydrodynamic development, heat transfer, and rising instabilities. The last chapter of this research focuses on characterizing the unstable hydrodynamics through time-averaging processes and analysis of the movement of energy through the developing plumes.

42 ENGINEERING↗
DOE OSTI2020

Mapped Moments to a Cartesian Grid (MMCG) Value-Added Product Report

Objective analysis (OA) is a method of mapping unstructured data to a structured grid. In the context of scanning radar data, OA is used to interpolate data in antenna coordinates (range, azimuth, and elevation) onto a regularly spaced Cartesian grid (Trapp and Doswell 2000). The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s Mapped Moments to a Cartesian Grid (MMCG) Value-Added Product (VAP) uses the Python ARM Radar Toolkit (Py-ART), a data model-driven interactive architecture for working with weather radar data, to map the data to a Cartesian grid (Helmus and Collis 2016). MMCG, with Py-ART built in, has the ability to take radar data in antenna coordinates and map the gates to a Cartesian grid using inverse distance weight functions such as Cressman (square) and Barnes (exponential), but also can filter the data during the interpolation. MMCG also allows arbitrary formulations for the radius of influence, which are matched to particular radar scanning strategies. This creates a complex parameter space for optimizing the retention of storm structure detail while minimizing artifacts. MMCG takes data processed with ARM’s Corrected Precipitation Radar Moments in Antenna Coordinates (CMAC) VAP and maps it to a Cartesian grid as the output product. A variety of fields that have been mapped to the Cartesian grid are then saved to plots to complement each grid file.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Sustainable Aviation Fuel Combustion, Soot, and Contrail Formation

The aviation industry stands at a crossroads, facing the dual challenge of meeting the growing global demand for air travel while mitigating its environmental impact. As concerns over climate change intensify, sustainable aviation fuels (SAFs) have emerged as a promising solution to reduce the carbon footprint of air travel. The aviation sector has long been recognized as a contributor to greenhouse gas emissions, with carbon dioxide (CO 2 ) being a primary concern. SAFs, derived from renewable feedstocks such as biomass, waste oils, or synthetic processes, offer a promising avenue for reducing the net carbon emissions associated with aviation. While SAFs have shown potential in lowering CO 2 emissions, the combustion process introduces complexities related to soot particle formation and contrail generation that require comprehensive exploration. These aspects are pivotal not only for their environmental implications but also for their influence on atmospheric climate interactions. As the aviation industry increasingly embraces SAFs to meet sustainability goals, it is imperative to assess their combustion characteristics, unravel the mechanisms of soot formation, and scrutinize the factors influencing contrail development.

09 BIOMASS FUELS↗
DOE OSTI2022

Molecular Regulatory Mechanisms Drive Emergent Pathogenetic Properties of Neisseria gonorrhoeae

Neisseria gonorrhoeae is the causative agent of the sexually transmitted infection (STI) gonorrhea, with an estimated 87 million annual cases worldwide. N. gonorrhoeae predominantly colonizes the male and female genital tract (FGT). In the FGT, N. gonorrhoeae confronts fluctuating levels of nutrients and oxidative and non-oxidative antimicrobial defenses of the immune system, as well as the resident microbiome. One mechanism utilized by N. gonorrhoeae to adapt to this dynamic FGT niche is to modulate gene expression primarily through DNA-binding transcriptional regulators. Here, we describe the major N. gonorrhoeae transcriptional regulators, genes under their control, and how these regulatory processes lead to pathogenic properties of N. gonorrhoeae during natural infection. We also discuss the current knowledge of the structure, function, and diversity of the FGT microbiome and its influence on gonococcal survival and transcriptional responses orchestrated by its DNA-binding regulators. We conclude with recent multi-omics data and modeling tools and their application to FGT microbiome dynamics. Understanding the strategies utilized by N. gonorrhoeae to regulate gene expression and their impact on the emergent characteristics of this pathogen during infection has the potential to identify new effective strategies to both treat and prevent gonorrhea.

59 BASIC BIOLOGICAL SCIENCES↗