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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 433 records · Page 24

Discovery of highly potent and ALK2/ALK1 selective kinase inhibitors using DNA-encoded chemistry technology

Activin receptor type 1 (ACVR1; ALK2) and activin receptor like type 1 (ACVRL1; ALK1) are transforming growth factor beta family receptors that integrate extracellular signals of bone morphogenic proteins (BMPs) and activins into Mothers Against Decapentaplegic homolog 1/5 (SMAD1/SMAD5) signaling complexes. Several activating mutations in ALK2 are implicated in fibrodysplasia ossificans progressiva (FOP), diffuse intrinsic pontine gliomas, and ependymomas. The ALK2 R206H mutation is also present in a subset of endometrial tumors, melanomas, non-small lung cancers, and colorectal cancers, and ALK2 expression is elevated in pancreatic cancer. Using DNA-encoded chemistry technology, we screened 3.94 billion unique compounds from our diverse DNA-encoded chemical libraries (DECLs) against the kinase domain of ALK2. Off-DNA synthesis of DECL hits and biochemical validation revealed nanomolar potent ALK2 inhibitors. Further structure-activity relationship studies yielded center for drug discovery (CDD)-2789, a potent [NanoBRET (NB) cell IC50: 0.54 μM] and metabolically stable analog with good pharmacological profile. Crystal structures of ALK2 bound with CDD-2281, CDD-2282, or CDD-2789 show that these inhibitors bind the active site through Van der Waals interactions and solvent-mediated hydrogen bonds. CDD-2789 exhibits high selectivity toward ALK2/ALK1 in KINOMEscan analysis and NB K192 assay. In cell-based studies, ALK2 inhibitors effectively attenuated activin A and BMP-induced Phosphorylated SMAD1/5 activation in fibroblasts from individuals with FOP in a dose-dependent manner. Thus, CDD-2789 is a valuable tool compound for further investigation of the biological functions of ALK2 and ALK1 and the therapeutic potential of specific inhibition of ALK2.

Jimmidi, Ravikumar↗

First-principles Study of the Tritium Species Diffusion Across Ni-Zircaloy-4 Getter Interface

Tritium is a critical fuel component for experimental nuclear fusion reactors (like tokamaks), typically used in combination with deuterium. In tritium-producing burnable absorber rods (TPBARs), due to its high lithium density, LiAlO2 is used in the form of an annular ceramic pellet enriched with the Li_6 isotope located between the Zircaloy-4 liner and nickel-plated Zircaloy-4 tritium getter. Employing DFT, we explored the tritium diffusion across the pellet and getter.

36 MATERIALS SCIENCE↗

UV-Induced Degradation of High-Efficiency Solar Cells with Different Architectures

The ultraviolet-induced degradation (UVID) of solar panels is associated with the deterioration of cell performance and reduced reliability of packaging materials. Here we examine the UV stability of different architectures of high-efficiency solar cells without any encapsulation. Identical UV exposure tests were performed at two different labs using UVA-340 fluorescent lamps under different electrical bias configurations (open- or short-circuit) and irradiated cell surfaces (for bifacial technologies). Cell technologies, including heterojunction (HJ), interdigitated back-contact cells (IBC), passivated emitter rear contact (PERC), passivated emitter rear totally-diffused (PERT), are found to be more susceptible to UVID, leading to significant Isc loss (up to 4%) and P max loss (up to 15%) as compared to the conventional back surface field (Al-BSF) cells after exposure to UV irradiation of 8.92 MJ-m -2 -nm -1 at 340 nm. Additionally, the bifacial cells when irradiated from the backside exhibited greater photocurrent loss compared to the front side exposure, indicating potential sensitivity of rear surface passivation to UV radiation.

crystalline silicon↗

A Strategic Condition Framework for Energy Innovation

Building upon previous work in innovation, technology, and economic fields, we propose a conceptual framework to address the interplay dynamics of public policy and the value chains of clean energy technology innovation systems, by focusing on market structural and strategic conditions in relation to the rate and direction of knowledge diffusion within activity-based value chains. Our framework extends beyond socio-technical transition models by considering such nuances as: 1) the implications of geography, 2) the locus of knowledge types, 3) the dynamics of financial and knowledge flow, and 4) emphasizing the importance of both market structure and institutional conditions. At the firm level, we consider dynamics of interactions between suppliers and customers, innovation activities, the competitive environment, and the firm’s broader strategic relationship to governance activities and structures; we allow for the fact that each of these aspects of a firm’s identity may have a strategically relevant geographic dimension (e.g., service territories, locational concentration of input resources, etc.). We provide a proof-of-concept application of the U.S. utility-scale solar photovoltaic (PV) and onshore wind sectors, including their interactions with the U.S. power market, which we in present in a web-based information platform (Energy I-SPARK, ei-spark.lbl.gov).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

The Terra Vega Active Light Source: A First Step in a New Approach to Perform Nighttime Absolute Radiometric Calibrations and Early Results Calibrating the VIIRS DNB

A fully automated, National Institute of Standards and Technology (NIST)-traceable artificial light source called Terra Vega has been developed to radiometrically calibrate the Visible Infrared Imaging Radiometer (VIIRS) Day Night Band (DNB) working in high gain stage (HGS) mode. The Terra Vega active point source is a calibrated integrating sphere that is only a fraction in size of a VIIRS DNB pixel. As such, it can be considered analogous to a ground-based photometric reference star. Vicarious calibrations that employ active point sources are different than those that make use of traditional extended sources and can be applyed to quantify the brightness of artificial light sources. The active source is successfully fielded, and early results indicate that it can be used to augment and validate the radiometric calibration of the VIIRS DNB HGS sensor on both the Suomi National Polar-orbiting Partnership (NPP) and NOAA-20 satellites. The VIIRS DNB HGS sensor can benefit from this technology as on-board calibration is challenging and hinges on transferring low gain stage (LGS) calibration using a solar diffuser to the medium gain stage (MGS) and HGS via regions of overlap. Current vicarious calibration methods that use a lunar-illuminated extended source estimate the HGS radiometric accuracy to within 8-15%. By comparison, early results and analysis showed that Terra Vega is stable to about 1%. Under clear dark night conditions, predicted top-of-atmosphere radiance from Terra Vega ranged between 1–11% of VIIRS measured values. Terra Vega’s excellent stability opens up new opportunities to validate and develop nighttime imaging applications based on point sources.

Ryan, Robert↗

An Accurate SUPG-stabilized Continuous Galerkin Discretization for Anisotropic Heat Flux in Magnetic Confinement Fusion

We present a novel spatial discretization for the anisotropic heat conduction equation, aimed at improved accuracy at the high levels of anisotropy seen in a magnetized plasma, for example, for magnetic confinement fusion. The new discretization is based on a mixed formulation, introducing a form of the directional derivative along the magnetic field as an auxiliary variable and discretizing both the temperature and auxiliary fields in a continuous Galerkin (CG) space. Both the temperature and auxiliary variable equations are stabilized using the streamline upwind Petrov–Galerkin (SUPG) method, ensuring a better representation of the directional derivatives and therefore an overall more accurate solution. This approach can be seen as the CG-based version of our previous work (Wimmer, Southworth, Gregory, Tang, 2024), where we considered a mixed discontinuous Galerkin (DG) spatial discretization including DG-upwind stabilization. We prove consistency of the novel discretization, and demonstrate its improved accuracy over existing CG-based methods in test cases relevant to magnetic confinement fusion. This includes a long-run tokamak equilibrium sustainment scenario, demonstrating a 35% and 32% spurious heat loss for existing primal and mixed CG-based formulations versus 4% for our novel SUPG-stabilized discretization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

An Improved Beam Position Monitor for Scorpius and the DARHT Multi-Pulse Test Line

Beam position monitors (BPMs) provide time-resolved measurements of the current and centroid position of high-current electron beams in linear induction accelerators (LIAs). A frequently used BPM detector is the B-dot loop, which generates a signal from the EMF generated by the time varying magnetic flux through the loop. We have developed a second generation BPM that avoids previously observed diffusion effects in earlier stainless steel through the use of exceptionally high conductivity copper alloy for its construction.

43 PARTICLE ACCELERATORS↗

Observation of substrate diffusion and ligand binding in enzyme crystals using high-repetition-rate mix-and-inject serial crystallography

Here, we illustrate what happens inside the catalytic cleft of an enzyme when substrate or ligand binds on single-millisecond timescales. The initial phase of the enzymatic cycle is observed with near-atomic resolution using the most advanced X-ray source currently available: the European XFEL (EuXFEL). The high repetition rate of the EuXFEL combined with our mix-and-inject technology enables the initial phase of ceftriaxone binding to the Mycobacterium tuberculosis β-lactamase to be followed using time-resolved crystallography in real time. It is shown how a diffusion coefficient in enzyme crystals can be derived directly from the X-ray data, enabling the determination of ligand and enzyme–ligand concentrations at any position in the crystal volume as a function of time. In addition, the structure of the irreversible inhibitor sulbactam bound to the enzyme at a 66 ms time delay after mixing is described. This demonstrates that the EuXFEL can be used as an important tool for biomedically relevant research.

36 MATERIALS SCIENCE↗

Reaction heterogeneity in practical high-energy lithium–sulfur pouch cells

The lithium–sulfur (Li–S) battery is a promising next-generation energy storage technology because of its high theoretical energy and low cost. Extensive research efforts have been made on new materials and advanced characterization techniques for mechanistic studies. However, it is uncertain how discoveries made on the material level apply to realistic batteries due to limited analysis and characterization of real high-energy cells, such as pouch cells. Evaluation of pouch cells (>1 A h) (instead of coin cells) that are scalable to practical cells provides a critical understanding of current limitations which enables the proposal of strategies and solutions for further performance improvement. Herein, we design and fabricate pouch cells over 300 W h kg -1 , compare the cell parameters required for high-energy pouch cells, and investigate the reaction processes and their correlation to cell cycling behavior and failure mechanisms. Spatially resolved characterization techniques and fluid-flow simulation reveal the impacts of the liquid electrolyte diffusion within the pouch cells. We found that catastrophic failure of high-energy Li–S pouch cells results from uneven sulfur/polysulfide reactions and electrolyte depletion for the first tens of cycles, rather than sulfur dissolution as commonly reported in the literature. The uneven reaction stems from limited electrolyte diffusion through the porous channels into the central part of thick cathodes during cycling, which is amplified both across the sulfur electrodes and within the same electrode plane. A combination of strategies is suggested to increase sulfur utilization, improve nanoarchitectures for electrolyte diffusion and reduce consumption of the electrolytes and additives.

25 ENERGY STORAGE↗

Optical Fier Based System for Multiple Thermophysical Properties for Glove Box, Hot Cell and In-Pile Application

Thermal diffusivity of materials is of interest in nuclear applications at temperatures in excess of 2000°C. Commercial laser flash apparatus (LFA) that heats samples with a furnace typically do not reach these elevated temperatures nor are they easily adapted to a glove-box or hot cell environment. In this research, we performed work on an experimental technique using single laser surface heating, i.e. heating the disk sample only at its front surface with the continuous wave (CW) laser, to allow measurement of thermal diffusivity at very high temperatures within a small chamber. Thermal diffusivity is measured using a separate pulsed laser on the front side and IR detector on the rear side. The new way of heating provides easy operation in comparison to other heating methods. The measurement of sample reference temperature is needed for the measured thermal diffusivity. A theoretical model was developed to describe transient heat transfer across the sample due to the laser pulse, starting from the steady state temperature of the sample heated by the CW laser. The experimental setup was established with a 500W CW laser and maximum 50 Joule pulse laser irradiated at the front surface of the sample. The induced temperature rise at the rear surface, along with the steady-state temperature at the front surface, was recorded for the determination of thermal diffusivity and the sample temperature. Three samples were tested in vacuum over a wide temperature range of 500°C to 2100°C, including graphite, Inconel 600 and tungsten. The latter two samples were coated with sprayed graphite on their front surfaces in order to achieve surface absorption/emission needs, i.e. high absorptivity of the front surface against relatively low emissivity of the rear surface. Thermal diffusivity of graphite determined by our system are within a 5% difference of the commercial LFA data at temperatures below 1300°C and agree well with its trend at higher temperatures. Good agreement would also exist for Inconel 600 and tungsten. Despite large uncertainty of measuringthe sample temperature, the uncertainties of thermal diffusivity are less than 6% for all samples at elevated temperatures. The results indicate that single laser surface heating could be convenient and practical for the application of the LFA measurements without extra uncertainty, as temperature dependence of thermal diffusivity is usually negligible in the sample. Moreover, it is concluded that unequal surface treatment, i.e., high absorption on the front side and low emission on the rear side, greatly improves the measurement in serval aspects: less power requirement of the CW laser, less uncertainty of measured thermal diffusivity, and more uniform temperature distribution in the sample. The result of this research can be used as a general guideline for the design of this type of measurement system for nuclear applications. It can also be used directly to design and build a system similar to the one implemented in this project.

36 MATERIALS SCIENCE↗

SMPS data from TAMU TRACER campaign in the Houston TX region from July to September 2022

During TRACER, the Texas A&M Rapid Onsite Atmospheric Measurements Van (ROAM-V) was deployed to capture airmasses behind (maritime) and ahead (continental) of the passage of the sea-breeze front through Houston. On select sampling days, ROAM-V sampled in the morning/mid-day on the coast and then transited to a second inland site for the afternoon/evening. The suite of instruments deployed on ROAM-V included a Condensation Particle Counter (CPC; GRIMM Model 5.403 CPC), Scanning Mobility Particle Sizer (SMPS; TSI 3750 detector, TSI 3082 classifier, TSI 3088 neutralizer, TSI 3081A Differential Mobility Analyzer), Cloud Condensation Nuclei counter (Droplet Measurement Technologies CCN Counter), micro pulse lidar (Droplet Measurement Technologies Micro Pulse LiDAR (miniMPL)), and a Davis Rotating Uniform size-cut Monitor (DRUM; DRUMAir 4-DRUM). Before sampling at each location, the latitude and longitude were recorded using the GPS on the phone application “My Altitude”. Onboard the ROAM-V, aerosol samples are drawn through a shared isokinetic inlet at a flow rate ranging from 3.5 to 7.0 LPM. A portion of this flow, 1.0 LPM, is directed through TSI's 0.071 cm impactor attached to the classifier of the SMPS setup. The SMPS’s DMA and CPC are connected through a 20.3 cm length of 0.48 cm diameter tubing. Measured SMPS size distributions were used to calculate size-dependent particle losses for each SMPS scan. Particle losses from diffusion (based on Kesten, 1991 and Gormley, 1949) and inertial impaction in 90-degree bends (based on Aerosol Measurement, 2011 and Crane, 1977) were included in the loss calculation. This data was collected for ARM Field Campaign AFC07055 and supported by DOE ASR grant DE-SC0021047. For any further questions, please feel free to contact the instrument PI, Sarah D. Brooks, sbrooks@tamu.edu. Kesten et. al. Calibration of a TSI Model 3025 Ultrafine Condensation Particle Counter. Aerosol Science and Technology, 15:2, 107-111, 1991. Gormley et. al. Diffusion from a Stream Flowing through a Cylindrical Tube. Proceedings of the Royal Irish Academy, Vol 52, 163-169, 1948. Aerosol Measurement: Principles, Techniques, and Applications, Third Edition. John Wiley & Sons, Inc, 2011. Crane et. al. Inertial Deposition of Particles in a Bent Pipe. Journal of Aerosol Science, Vol 8, 161-170, 1977.

54 ENVIRONMENTAL SCIENCES↗

Nanomolding of Crystalline Metals: The Smaller the Easier

Here, we report on a thermomechanical nanomolding method for crystalline metals. Quantified by the aspect ratio, this process becomes easier with decreasing mold diameter. As the responsible underlying diffusion mechanism is present in all metals and alloys, the discovered nanomolding process provides a toolbox to shape essentially any metal and alloy into a nanofeature. Technologically, this highly versatile and practical thermomechanical nanomolding technique offers a method to fabricate high-surface-area metallic nanostructures which are impactful in diverse fields of applications including catalysts, sensors, photovoltaics, microelectronics, and plasmonics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Tandem particle-slurry batch reactors for solar water splitting (Final Scientific/Technical Report)

Economically, particle slurry reactors are projected to be one of the most promising technologies for solar photoelectrochemical hydrogen production, according to a 2009 techno-economic analysis commissioned by the US DOE and performed by Directed Technologies, Inc. The Fuel Cell Technologies Office’s Multi-Year Research, Development and Demonstration (MYRD&D) goals and targets are to reduce the cost of H 2 produced from renewable sources at the plant gate (i.e. not including delivery, dispensing, or storage) to < $2.00/gge, equivalent to ~$2.00/kg H 2 . Research results from our techno-economic modeling research suggest that this target could be met using particle slurry reactors assuming STH efficiencies in the range of 5 – 10%, materials lifetimes of < 1 year, and nanoparticles that cost up to 20 times more than projected costs of TiO 2 -coated Fe 2 O 3 nanoparticles. Although most large worldwide research efforts directed at solar photoelectrochemical hydrogen production focus on wafer-based designs, the projected lower cost for a particle slurry reactor at these disparate projected STH efficiencies clearly suggests that particle slurry reactors could be a scalable and deployable technology, assuming several challenges are overcome. These major technological challenges include the demonstration of a vertically-stacked-vessel architecture that is capable of operating sustainably while mostly relying on diffusion and natural convection to mix the redox shuttles between the vessels, and the demonstration that photocatalyst particles can operate at an overall 1% STH efficiency or larger when incorporated into this two-vessel design. Our research adds to the understanding of photocatalytic reactors for solar water splitting through numerical modeling results and experimental results. Numerical models were developed to simulate relevant device physics including particle and reactor dimensions which affect optical, transport, and rheological properties, electrocatalytic and photovoltaic properties of particles at various temperatures, and properties of redox shuttles and separators. Moreover, theoretical maximum solar-to-hydrogen efficiencies for ensembles of particles like in photocatalyst reactors were modeled and simulated and shown to equal or exceed those of photoelectrochemical designs under most scenarios. These results help determine constraints on the reactor that will enable more optimal designs for future prototypes. In parallel, experiments were performed to identify the most effective redox shuttles and to empirically validate the numerical models and simulations. Toward the latter, state-of-the-art light-absorbing particles and electrocatalysts were synthesized and characterized physically and photoelectrochemically for water electrolysis and redox chemistry with redox shuttles in the form factor of mesoporous electrodes and free-floating particles. The most promising materials candidates were used in a suspension reactor to evaluate performance toward photocatalytic H 2 production and results from the two measurements were compared. Predominantly, state-of-the-art cocatalyst-modified Rh-doped SrTiO 3 and BiVO 4 particles were further characterized to assess for their ability to perform visible-light-driven H 2 and O 2 evolution, respectively, and results were similar to those reported for the state-of-the-art in the peer-reviewed literature. Outcomes from this work inform the public of the effectiveness and promise of solar photocatalytic water splitting for clean and renewable hydrogen production. This work may also help increase research interest and funding for photocatalysis projects, which will accelerate development of a technology that will benefit the public by generating fuel while emitting few greenhouse gases and pollutants.

08 HYDROGEN↗

Results from the 35-ton Liquid-argon Prototype using Cosmic Rays and Lessons Learned

Liquid argon time projection chambers (LArTPCs) provide a robust and elegant method for measuring the properties of neutrino interactions above a few tens of MeV by providing 3D event imaging with excellent spatial resolution. LArTPCs have been chosen by the Deep Underground Neutrino Experiment (DUNE) as the far detector technology and it will play an essential role in the studies of neutrino mass ordering and CP violation as well as searches for proton decays and supernova neutrinos. The 35-ton prototype, located at Fermilab, featured many advanced technologies being considered by the DUNE far detector, such as the membrane cryostat, cold electronics, anode plane assembly (APA) with wrapped wires, silicon photomultipliers to readout scintillation photons, scintillator counters to trigger cosmic ray muons. The high quality data in the 35-ton LArTPC are important to the understanding of many physics effects such as the attenuation caused by impurities, diffusion, space charge, and calorimetric response of muons, protons and neutral pions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Phase field benchmark problems targeting fluid flow and electrochemistry

Here, we continue our development of phase field model benchmark problems with the addition of a third set, complimenting our previously developed problems for diffusion, precipitation, dendritic growth and linear elasticity. These benchmark problems are being jointly developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST) along with input from the phase field community. The first problem in this third set targets Stokes flow, with a particular emphasis on flow around an obstruction placed asymmetrically in the domain. While Stokes flow is not traditionally in the canon of phase field problems, it is a class of problems gaining importance in areas such as filtration and water purification. The second problem deals with coupled Cahn-Hilliard diffusion and electrostatic forces, which is an important area in energy storage and battery sciences. We present our own solutions and discuss sources of numerical errors for the Stokes problem as well as simple checks to avoid fundamental issues in the coupled diffusion-electrostatics problem. The latter problem contains some subtleties that we expand on in an Appendix.

36 MATERIALS SCIENCE↗

Collisional transport across the magnetic field in drift-fluid models

Drift ordered fluid models are widely applied in studies of low-frequency turbulence in the edge and scrape-off layer regions of magnetically confined plasmas. Here, we show how collisional transport across the magnetic field is self-consistently incorporated into drift-fluid models without altering the drift-fluid energy integral. We demonstrate that the inclusion of collisional transport in drift-fluid models gives rise to diffusion of particle density, momentum, and pressures in drift-fluid turbulence models and, thereby, obviates the customary use of artificial diffusion in turbulence simulations. We further derive a computationally efficient, two-dimensional model, which can be time integrated for several turbulence de-correlation times using only limited computational resources. The model describes interchange turbulence in a two-dimensional plane perpendicular to the magnetic field located at the outboard midplane of a tokamak. The model domain has two regions modeling open and closed field lines. The model employs a computational expedient model for collisional transport. Numerical simulations show good agreement between the full and the simplified model for collisional transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗