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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 271 records · Page 15

Boosted decision tree reweighting of simulated neutrino interactions for O ( 1 ) GeV neutrino cross-section measurements

This paper illustrates a generic method for multidimensional reweighting of O ( 1 ) GeV neutrino interaction Monte Carlo samples. The reweighting is based on a boosted decision tree algorithm trained on high-dimensional space in detector final-state observables. This enables one generator’s events to be reweighted so that its reconstructed particle content and kinematics distributions, as well as detector efficiency, match those of a target model. The approach establishes an efficient way to reuse legacy Monte Carlo data, avoiding regeneration. As an example, we test its use in a measurement of transverse kinematic imbalance of the μ - and proton in charged-current quasielastic like ν μ events from the MINERvA experiment.

Lin, Z. [Rochester U.] (ORCID:0009000188903698)↗

Local Ferromagnetic Resonance Measurements of Mesoscopically Patterned Ferromagnets Using Deterministically Placed Nanodiamonds

Nitrogen-vacancy centers in diamond have recently been established as effective sensors of the magnetization dynamics in vicinal ferromagnetic materials. Here, we demonstrate sub-100-nm placement accuracy of nitrogen-vacancy-containing nanodiamonds and use these as local sensors that probe optically detected ferromagnetic resonance in mesoscopically patterned Permalloy islands. These measurements reveal variations in the ferromagnetic resonance signal at different sites on these structures with distinct behavior in the edge and the bulk of patterned features. These test measurements establish an easily implemented approach for spatially targeted measurements of spin dynamics in mesoscale ferromagnets. In principle, the methodology can also be extended to local studies of nanoscale ferromagnets, such as single magnetic nanowires and nanoparticles.

30 DIRECT ENERGY CONVERSION↗

Multi‐Model Ensembles in Ecosystem Modeling: Challenges and Best Practices for Decision‐Making

Ecosystem models are increasingly central to the decision-making for environmental policy, conservation planning, and climate-related investments. Yet, the growing reliance on Multi-Model Ensembles (MMEs) of ecosystem models by practitioners and policymakers, sometimes under tight timelines and imperfect information, has frequently outpaced the scientific rigor required to ensure ensemble reliability. Here, MMEs refer to approaches that combine targeted predictions from multiple models with the expectation of improving robustness and quantifying predictive uncertainty. Poorly designed MMEs may create a false sense of confidence and lead to suboptimal policy and market decisions. This perspective argues that robust decision-making-relevant MMEs must be grounded on two pillars: (1) rigorous Model Intercomparison Projects (MIPs), which identify inter-model agreement and disagreement, characterize model uncertainties, and evaluate robustness with observationally based benchmarks—MIPs' diagnostic evaluation is so critical that it must be needed to drive MME's decision in model selection and weighting, especially when only a limited number of models available; and (2) co-design by both stakeholders and scientists to ensure that scenarios, metrics and uncertainty requirements provide decision-relevant information. Building upon the past success and lessons from the existing MIPs-MMEs efforts (e.g., climate/Earth system/crop), we derived the theoretical basis for MMEs, addressed their specific challenges in ecosystem modeling, and highlighted proper consideration of model numbers and diversity, risk of model inter-dependence, effective calibration of model parameters, possible overdue of some ecosystem model development, critical roles of open benchmark data across a wide range of conditions, and suggested use of Artificial Intelligence to support MIPs-MMEs. We highlighted the under-recognized opportunity for MIPs and MMEs to drive scientific progress and innovation through identifying better performing models, systematic benchmarking, feedback loops, and targeted model improvement. By following actionable best practice guidelines, MMEs can evolve from ad hoc aggregation of models into a trusted backbone of environmental policy and decision-making.

ecosystem modeling↗

Characterization of cubic Li$_{2}$$^{100}$MoO$_4$ crystals for the CUPID experiment

The CUPID Collaboration is designing a tonne-scale, background-free detector to search for double beta decay with sufficient sensitivity to fully explore the parameter space corresponding to the inverted neutrino mass hierarchy scenario. One of the CUPID demonstrators, CUPID-Mo, has proved the potential of enriched Li$_{2}$$^{100}$MoO$_4$ crystals as suitable detectors for neutrinoless double beta decay search. In this work, we characterised cubic crystals that, compared to the cylindrical crystals used by CUPID-Mo, are more appealing for the construction of tightly packed arrays. We measured an average energy resolution of (6.7$\pm$0.6) keV FWHM in the region of interest, approaching the CUPID target of 5 keV FWHM. We assessed the identification of $\alpha$ particles with and without a reflecting foil that enhances the scintillation light collection efficiency, proving that the baseline design of CUPID already ensures a complete suppression of this $\alpha$-induced background contribution. We also used the collected data to validate a Monte Carlo simulation modelling the light collection efficiency, which will enable further optimisations of the detector.

100Mo↗

Reports From The Frontier: Overcoming Limitations for Pure-water Anion-exchange-membrane Electrolysis

Anion-exchange-membrane electrolysis is positioned to play a key role in the predicted exponential growth of green hydrogen technology with essential R&D advances. We reveal key design parameters essential to commercialization. First, stable alkaline oxygen-evolution reaction catalysts with high electronic conductivity and minimal surface reconstruction during operation must be designed. Alkaline catalyst layers must also be applied to the membrane electrode assembly with scalable, industrially relevant techniques. Second, ionomer oxidation mitigation strategies must be developed. Furthermore, this approach could also target other creative catalyst layer design, such as phase-separation control to protect oxidation-prone organic components or catalyst engineering to direct selectivity for hydroxide over polymer oxidation. If competitive efficiency and durability can be achieved in pure water, AEM electrolysis has the potential to become a dominant electrolyzer technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

rlmolecule: A library for general-purpose material and molecular optimization using AlphaZero-style reinforcement learning

This library includes in-progress code for the optimization of materials and molecules using reinforcement learning. This project seeks to develop a generalized machine learning approach for optimizing targeted, and often complex, functional properties over the space of possible material structures, allowing faster identification of promising candidates. Electronic and transport properties of materials are determined by their molecular structure (for molecules) or their crystal structure (for in-organic crystalline materials). The atomic composition, bonding, and 3-D-spatial arrangement in these systems therefore represent a vast, discontinuous search space for optimal candidates. This library implements AlphaZero style reinforcement learning applied to two worked examples: the optimization of stable organic radicals for redox flow batteries, and the determination of stable electrolyte species for solid state batteries. The current code contains proof-of-concept results run on the Eagle HPC system, while the completed package will be a flexible tool for material optimization across of number of energy-relevant fields, which leverages cloud compute resources for the majority of the computational heavy lifting.

Biagioni, David↗

Catalytic Upgrading of Renewable Feedstock (Final Technical Report)

The goal of this DOE-funded project was to investigate the fundamental science related to the development of homogeneous (de)hydrogenation catalysts in order to enable energy-relevant transformations of bio-relevant chemical feedstocks including ethanol. The primary focus was to improve the activity of ethanol upgrading catalysts, specifically informed through mechanistic studies, in order to enable rational design optimization strategies. Following in depth mechanistic studies, targeted reaction optimization approaches included ligand redesign to improve catalyst stability, developing new carbon-carbon bond forming reactions using ethanol as a precursor, and examining photochemically-mediated reactions, ultimately to integrate within other reactor designs such as continuous flow reactors. The high modularity of the catalyst components (ligands) has enabled the preparation and analyses of multiple catalyst precursors. These studies uncovered an unexpectedly beneficial substitution pattern of the ligand structure that led to the development of new catalysts that are the best in class for upgrading ethanol to butanol with a turnover number of 155,890 and a turnover frequency of 12,690 h –1 . In addition to upgrading ethanol to butanol, cascade reaction sequences were developed to form new C-C bonds using ethanol as a bio-relevant feedstock, providing access to platform chemicals from renewable sources. As part of the reaction discovery process, new mechanistic details were uncovered that provided insights into: a) catalyst speciation, b) decomposition pathways, c) carbon monoxide releasing pathways, and d) carbon-carbon and carbon hydrogen bond breaking pathways. Most of these outcomes were previously not known; however, they provide important directions for new catalyst design strategies. Finally, use of high throughput and in situ photochemical reaction analyses enabled detailed studies into changes to the catalyst structure upon irradiation. Irradiation was found to improve hydrogen transfer catalysis, by promoting a ligand dissociation event.

09 BIOMASS FUELS↗

CRADA Final Report: CRADA Number NFE-22-09330 with General Fusion

General Fusion is developing a magnetized target fusion (MTF) approach that involves compressing an initial magnetically confined plasma inside a cavity formed in liquid metal. This approach builds from concepts initially developed under the Linus program at the U.S. Naval Research Laboratory and combines it with advances from compact toroid experiment (CTX) and sustained spheromak plasma experiment (SSPX) in compact toroid plasmas and coaxial Marshall gun systems. Modeling the tokamak during compression is central to designing a successful MTF device. The plasma is formed by coaxial helicity injection in the General Fusion device. Immediately after formation, the plasma has a diverted tokamak configuration with a single null. As the wall moves inwards, the plasma is repelled from the conducting surface and driven inwards by currents induced by its magnetic field in the liquid metal wall. As the liquid metal closes (or bridges) the opening of the coaxial plasma injector, the magnetic field topology alters to remove the null. Due to this, the plasma moves from a diverted to a wall-limited configuration. The liquid metal liner continues to close in and change shape, reducing in radius by a factor of ten at the peak of plasma compression. A model of the MTF plasma must be able to handle this continually varying geometry, and to be predictive, it must faithfully include the real imperfections arising in the process. In this project, we pursued a Monte Carlo approach to closures for MHD by computing kinetic electron trajectories in an MHD plasma background from simulations of GF devices. This requires enhancing the capabilities of the KORC-T code for running large ensembles of kinetic trajectories by porting it to GPU architectures and enabling workflows for large ensembles on OLCF machines. With these capabilities, it is possible to produce a large library of kinetic calculations of electron orbits evolving in plasma configurations spanning the magnetic configurations and plasma density profiles, including non-axisymmetry, arising in the General Fusion’s existing PI3 spherical tokamak device. Using ensembles will capture particles passing a single point in space in a given magnetic configuration, and the entire dataset will cover a range of global magnetic field geometries. By sampling around many starting points, this dataset will capture the spatial dependence of the plasma parameters. From this large dataset, it is possible to produce a reduced model for the kinetic effects not captured in MHD.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Designing Recyclable Biomass-Based Polyesters (Final Technical Report)

This project successfully demonstrated the production of sustainable polyesters from biomass-derived monomers, offering properties on par with or superior to fossil-based plastics such as LLDPE and PBAT. Using renewable chemical platforms like furfural and HMF, we synthesized over eight novel monomers and nearly 100 aliphatic-aromatic polyesters. Among these, PPeAT and PDDF emerged as highly promising candidates for flexible packaging applications, exhibiting excellent mechanical performance, tunable thermal properties, and enhanced barrier characteristics. Key advances included the development of ring-opening polymerization strategies using cyclic monomer intermediates to produce high molecular weight materials with excellent control. The resulting polymers achieved biobased content of at least 44 wt.%. We also implemented chemical recycling via catalytic methanolysis, recovering over 90% of monomers from PPeAT at semi-pilot scale. This supports a circular economy approach by enabling material reuse without performance loss. Techno-economic and life cycle assessments confirmed that these polyesters can reduce greenhouse gas emissions by up to 50% compared to petroleum-derived alternatives. Favorable mechanical properties may further reduce material demand, and cost competitiveness was demonstrated under specific market conditions. Feedstock cost and environmental footprint were identified as primary levers for future optimization. In summary, the project met or closely approached all technical targets, including biodegradability, strength, and processing compatibility. While minor issues such as color and melting point variation remain, the results strongly support continued development and scale-up of these sustainable materials.

09 BIOMASS FUELS↗

Demonstration of Control of Laser-Plasma Instabilities in the Laboratory Using STUD Pulses (Spike Trains of Uneven Duration and Delay)

The success of laser Driven Inertial Fusion Technology (LaDrIFT) hinges on controlling laser-plasma instabilities (LPI) for effective and non-deleterious energy coupling, together with the control of implosion hydrodynamic instabilities (IHI) for target integrity. Conventional approaches ignore LPI and focus on IHI. LPI control suggests the use of low intensities, short wavelengths, and thus the slow implosions of thinner shells, while IHI control calls for thicker shells, fast implosions and thus at higher laser intensities and ablation pressures. These contradicting requirements severely restrict LaDrIFT design space, flexibility and scalability. This program demonstrates, with theoretical designs and their preliminary experimental realizations, that STUD pulses (Spike Trains of Uneven Duration and Delay) can control LPI in high-energy-density (HED) laser-created plasmas and explore this physics for the first time with high repetition (rep) rate lasers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Site-Differentiated Iron–Sulfur Cluster Ligation Affects Flavin-Based Electron Bifurcation Activity

Electron bifurcation is an elegant mechanism of biological energy conversion that effectively couples three different physiologically relevant substrates. As such, enzymes that perform this function often play critical roles in modulating cellular redox metabolism. One such enzyme is NADH-dependent reduced-ferredoxin: NADP+ oxidoreductase (NfnSL), which couples the thermodynamically favorable reduction of NAD+ to drive the unfavorable reduction of ferredoxin from NADPH. The interaction of NfnSL with its substrates is constrained to strict stoichiometric conditions, which ensures minimal energy losses from non-productive intramolecular electron transfer reactions. However, the determinants for this are not well understood. One curious feature of NfnSL is that both initial acceptors of bifurcated electrons are unique iron–sulfur (FeS) clusters containing one non-cysteinyl ligand each. The biochemical impact and mechanistic roles of site-differentiated FeS ligands are enigmatic, despite their incidence in many redox active enzymes. Herein, we describe the biochemical study of wild-type NfnSL and a variant in which one of the site-differentiated ligands has been replaced with a cysteine. Results of dye-based steady-state kinetics experiments, substrate-binding measurements, biochemical activity assays, and assessments of electron distribution across the enzyme indicate that this site-differentiated ligand in NfnSL plays a role in maintaining fidelity of the coordinated reactions performed by the two electron transfer pathways. Given the commonality of these cofactors, our findings have broad implications beyond electron bifurcation and mechanistic biochemistry and may inform on means of modulating the redox balance of the cell for targeted metabolic engineering approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Estimating trajectory correction requirements for multiple outer planet missions.

General approach to the problem of estimating trajectory correction requirements for multiple outer planet flyby missions when the navigation system uses onboard optical measurements made during approach to each target planet to complement the ground-based radio measurements. The accuracy and reliability of the onboard measurement system plays a critical role in sizing the trajectory correction capability required. An illustration of the combined use of radio and optical measurements is provided for the particular case of a Jupiter-Uranus-Neptune mission. Use of the statistical technique developed for computing the trajectory correction margin required to account for uncertainties in subsystem performance, permits trajectory correction savings of 100 to 20 m/sec over 'worst case' designs. This represents weight savings of about 50% of the science payload. For the example case trajectory correction requirements are estimated for two candidate optical systems and the radio alone case. The use of onboard measurements allows a trajectory correction savings of approximately 140 m/sec.

Friedman, L. D.↗

Studies of asteroids and comets

About 3000 accurate positions of asteroids and comets were measured concentrating particularly on close-Earth approachers, but also targeting asteroids in need for follow-up observations because of unusual orbital characteristics or poor observational history. In 1985, 36 of the discoveries were numbered. Very accurate + or - 0.1 arcsec?) positional measurements were made of P/Halley on four nights in November and December 1985 in support of Giotto mission navigation. The asteroid orbit files were maintained, and ephemeris data for observational planning were supplied to colleagues worldwide. Considerable progress was made in understanding how information on asteroid shapes, surface albedo variegation, and rotational states can be derived from lightcurve and phase curve data. The analytical formulation was completed of a new asteroid magnitude system for the International Astronomical Union; the system was adopted at the New Delhi General Assembly by IAU Commission 20. Photographic photometry of about 10000 images of faint asteroids observed during the course of the United Kingdom Schmidt-CalTech Asteroid Survey in 1981 was continued, completing the microdensitometric scanning and all process of software development for data handling.

Bowell, E. L. G.↗

Approach to transaction management for Space Station Freedom

The Space Station Freedom Manned Base (SSFMB) will support the operation of the many payloads that may be located within the pressurized modules or on external attachment points. The transaction management (TM) approach presented provides a set of overlapping features that will assure the effective and safe operation of the SSFMB and provide a schedule that makes potentially hazardous operations safe, allocates resources within the capability of the resource providers, and maintains an environment conducive to the operations planned. This approach provides for targets of opportunity and schedule adjustments that give the operators the flexibility to conduct a vast majority of their operations with no conscious involvement with the TM function.

Easton, C. R.↗

Status on NGST Mirror Technology

The NGST primary mirror is anticipated to be a segmented deployable optic with segment size being in the range of 1 - 3 m depending on the details of the architecture. The secondary mirror will likely be a monolith similar in size to one of the primary mirror segments. Over the past 4 years the NGST program has initiated and implemented an aggressive lightweight cryogenic mirror technology program. The program was designed to challenge and excite the optical community in reaching a new standard in production of lightweight optics. The goal was to develop optics at less than 15 kg/sq m, operational at approx. 40 K and meeting the overall NGST observatory requirement for diffraction limited performance at 2 microns. In order to meet the NGST needs, technology efforts were initiated to investigate and develop mirrors in a variety of materials, which held promise for the program. The basic technology approaches have initially targeted the production of large mirrors in the 1.2 - 2.0 m diameter range (or side-to-side distance in the case of hexagonal optics). Although this size may not be the final size of an NGST primary mirror segment, it was felt that a 1.2 - 2.0 m optic would be of sufficient size to understand the mirror material and fabrication processes which drive the cost and schedule of mirror production. The ultimate goals of the technology program are both to demonstrate mirrors meeting, the NGST performance requirements, and to establish cost and schedule credibility for producing and implementing the mirrors for the NGST flight system. Establishing cost and schedule credibility is essential to NGST which is a cost capped mission, with past program experience demonstrating that the optics will be a large portion of the total cost of the program. The first two years of the program were dedicated to understanding; the various applicable materials, funding those materials to various levels of maturity and implementing the first large mirror procurement, the NGST Mirror System Demonstrator (NMSD), in order to establish a benchmark for the state-of-the-art in lightweight optics and to establish credibility that the goals of NGST could be achieved. The past two years of the program has seen major steps in the development of several mirror materials, which not only might have NGST applicability but could also support other programs for other customers. Additionally, a second large mirror procurement, the Advanced Mirror System Demonstrator (AMSD), has been implemented providing a focal point to complete the mirror technology development and lead ultimately to the production of mirrors that will fly on NEXUS (the NGST flight experiment- discussed below) and NGST. This talk will focus on the mirror technology developed over the past 4 years on the NGST program.

Jacobson, David↗

Models of the Protocellular Structures, Functions and Evolution

In the absence of extinct or extant record of protocells, the most direct way to test our understanding of the origin of cellular life is to construct laboratory models that capture important features of protocellular systems. Such efforts are currently underway in a collaborative project between NASA-Ames, Harvard medical School and University of California. They are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures. The centerpiece of this project is a method for the in vitro evolution of protein enzymes toward arbitrary catalytic targets. A similar approach has already been developed for nucleic acids: First, a very large population of candidate molecules is generated using a random synthetic approach. Next, the small numbers of molecules that can accomplish the desired task are selected. These molecules are next vastly multiplied using the polymerase chain reaction. A mutagenic approach, in which the sequences of selected molecules are randomly altered, can yield further improvements in performance or alterations of specificities. Unfortunately, the catalytic potential of nucleic acids is rather limited. Proteins are more catalytically capable but cannot be directly amplified. In the new technique, this problem is circumvented by covalently linking each protein of the initial, diverse, pool to the RNA sequence that codes for it. Then, selection is performed on the proteins, but the nucleic acids are replicated. To date, we have obtained "a proof of concept" by evolving simple, novel proteins capable of selectively binding adenosine tri-phosphate (ATP). Our next goal is to create an enzyme that can phosphorylate amino acids and another to catalyze the formation of peptide bonds in the absence of nucleic acid templates. This latter reaction does not take place in contemporary cells. once developed, these enzymes will be encapsulated in liposomes so that they will function in a simulated cellular environment. To provide a continuous energy supply, usually needed to activate the substrates, an energy transduction complex which generates ATP from adenosine diphosphate, inorganic phosphate and light will be used. This system, consisting of two modern proteins, ATP synthase and bacteriorhodopsin, has already been built and shown to work efficiently. By coupling chemical synthesis to such a system, it will be possible to drive chemical reactions by light if only the substrates for these reactions are supplied.

Pohorille, Andrew↗

Models of Protocellular Structure, Function and Evolution

In the absence of any record of protocells, the most direct way to test our understanding, of the origin of cellular life is to construct laboratory models that capture important features of protocellular systems. Such efforts are currently underway in a collaborative project between NASA-Ames, Harvard Medical School and University of California. They are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures. The centerpiece of this project is a method for the in vitro evolution of protein enzymes toward arbitrary catalytic targets. A similar approach has already been developed for nucleic acids in which a small number of functional molecules are selected from a large, random population of candidates. The selected molecules are next vastly multiplied using the polymerase chain reaction.

New, Michael H.↗