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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electrophoretic Deposition of Platinum Nanoparticles using Ethanol-Water Mixtures Significantly Reduces Neural Electrode Impedance

We report platinum electrodes are critical components in many biomedical devices, an important example being implantable neural stimulation or recording electrodes. However, upon implantation, scar tissue forms around the electrode surface, causing unwanted deterioration of the electrical contact. We demonstrate that sub-monolayer coatings of platinum nanoparticles (PtNPs) applied to 3D neural electrodes by electrophoretic deposition (EPD) can enhance the electrode's active surface area and significantly lower its impedance. In this work we use ethanol-water mixtures as the EPD solvent, in contrast to our previous studies carried out in water. We show that EPD coating in 30 vol.% ethanol improves the device's electrochemical performance. Computational mesoscale multiparticle simulations were for the first time applied to PtNP-on-Pt EPD, revealing correlations between ethanol concentration, electrochemical properties, and coating homogeneity. Thereto, this optimum ethanol concentration (30 vol.%) balances two opposing trends: (i) the addition of ethanol reduces water splitting and gas bubble formation, which benefits surface coverage, and (ii) increased viscosity and reduced permittivity occur at high ethanol concentrations, which impair the coating quality and favoring clustering. A seven-fold increase in active surface area and significantly reduced in vitro impedance of the nano-modified neural stimulation electrode surfaces highlight the influence of ethanol-water mixtures in PtNP EPD.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Does resource exchange in ectomycorrhizal symbiosis vary with competitive context and nitrogen addition?

Ectomycorrhizal symbiosis is essential for the nutrition of most temperate forest trees and helps regulate the movement of carbon and nitrogen through forested ecosystems. The factors governing the exchange of plant carbon for fungal nitrogen, however, remain obscure. Because competition and soil resources may influence ectomycorrhizal resource movement, we performed a ten month split-root microcosm study using Pinus muricata seedlings with Thelephora terrestris, Suillus pungens, or no ectomycorrhizal fungus, under two nitrogen levels in artificial soil. Fungi competed directly with roots, and indirectly with each other. We used stable isotope enrichment to track plant photosynthate and fungal nitrogen. For Thelephora, plants received N commensurate with the C given to their fungal partners. Thelephora was a superior mutualist under high nitrogen. For Suillus, plant C and fungal N exchange were not coupled. However, in low nitrogen, plants preferentially allocated C to Suillus rather than Thelephora. Our results suggest that ectomycorrhizal resource transfer depends on competitive and nutritional context. Plants can exchange C for fungal N, but coupling of these resources can depend on the fungal species and soil N. Here, understanding the diversity of fungal strategies, and how they change with environmental context, reveals mechanisms driving this important symbiosis.

stable isotope enrichment↗
NASA NTRS2023

Phytoplankton Diversity and Chemotaxonomy in Contrasting North Pacific Ecosystems

Background. Phytoplankton is the base of majority of ocean ecosystems. It is responsible for half of the global primary production, and different phytoplankton taxa have a unique role in global biogeochemical cycles. In addition, phytoplankton abundance and diversity are highly susceptible to climate induced changes, hence monitoring of phytoplankton and its diversity is important and necessary. Methods. Water samples for phytoplankton and photosynthetic pigment analyses were collected in boreal winter 2017, along transect in the North Pacific Subtropical Gyre (NPSG) and the California Current System (CCS). Phytoplankton community was analyzed using light and scanning electron microscopy and photosynthetic pigments by high-performance liquid chromatography. To describe distinct ecosystems, monthly average satellite data of MODIS Aqua Sea Surface temperature and Chlorophyll a concentration, as well as Apparent Visible Wavelength were used. Results. A total of 207 taxa have been determined, mostly comprised of coccolithophores (35.5%), diatoms (25.2%) and dinoflagellates (19.5%) while cryptophytes, phytoflagellates and silicoflagellates were included in the group ``others" (19.8%). Phytoplankton spatial distribution was distinct, indicating variable planktonic dispersal rates and specific adaptation to ecosystems. Dinoflagellates, and nano-scale coccolithophores dominated NPSG, while micro-scale diatoms, and cryptophytes prevailed in CCS. A clear split between CCS and NPSG is evident in dendogram visualising LINKTREE constrained binary divisive clustering analysis done on phytoplankton counts and pigment oncentrations. Of all pigments determined, alloxanthin, zeaxanthin, divinyl chlorophyll b and lutein have highest correlation to phytoplankton counts. Conclusion. Combining chemotaxonomy and microscopy is an optimal method to determine phytoplankton diversity on a large-scale transect. Distinct communities between the two contrasting ecosystems of North Pacific reveal phytoplankton groups specific adaptations to trophic state, and support the hypothesis of shift from microto nano-scale taxa due to sea surface temperatures rising, favoring stratification and oligotrophic conditions.

oceanography↗
DOE OSTI2022

Ultrafast Preparation of Nonequilibrium FeNi Spinels by Magnetic Induction Heating for Unprecedented Oxygen Evolution Electrocatalysis

Carbon-supported nanocomposites are attracting particular attention as high-performance, low-cost electrocatalysts for electrochemical water splitting. These are mostly prepared by pyrolysis and hydrothermal procedures that are time-consuming (from hours to days) and typically difficult to produce a nonequilibrium phase. Herein, for the first time ever, we exploit magnetic induction heating-quenching for ultrafast production of carbon-FeNi spinel oxide nanocomposites (within seconds), which exhibit an unprecedentedly high performance towards oxygen evolution reaction (OER), with an ultralow overpotential of only +260 mV to reach the high current density of 100 mA cm -2 . Experimental and theoretical studies show that the rapid heating and quenching process (ca. 10 3 K s -1 ) impedes the Ni and Fe phase segregation and produces a Cl-rich surface, both contributing to the remarkable catalytic activity. Results from this study highlight the unique advantage of ultrafast heating/quenching in the structural engineering of functional nanocomposites to achieve high electrocatalytic performance towards important electrochemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Local strain inhomogeneities during electrical triggering of a metal–insulator transition revealed by X-ray microscopy

Electrical triggering of a metal–insulator transition (MIT) often results in the formation of characteristic spatial patterns such as a metallic filament percolating through an insulating matrix or an insulating barrier splitting a conducting matrix. When MIT triggering is driven by electrothermal effects, the temperature of the filament or barrier can be substantially higher than the rest of the material. Using X-ray microdiffraction and dark-field X-ray microscopy, we show that electrothermal MIT triggering leads to the development of an inhomogeneous strain profile across the switching device, even when the material does not undergo a pronounced, discontinuous structural transition coinciding with the MIT. Diffraction measurements further reveal evidence of unique features associated with MIT triggering including lattice distortions, tilting, and twinning, which indicate structural nonuniformity of both low- and high-resistance regions inside the switching device. Such lattice deformations do not occur under equilibrium, zero-voltage conditions, highlighting the qualitative difference between states achieved through increasing temperature and applying voltage in nonlinear electrothermal materials. Electrically induced strain, lattice distortions, and twinning could have important contributions in the MIT triggering process and drive the material into nonequilibrium states, providing an unconventional pathway to explore the phase space in strongly correlated electronic systems.

42 ENGINEERING↗
NASA NTRS1992

CSM solutions of rotating blade dynamics using integrating matrices

The dynamic behavior of flexible rotating beams continues to receive considerable research attention as it constitutes a fundamental problem in applied mechanics. Further, beams comprise parts of many rotating structures of engineering significance. A topic of particular interest at the present time involves the development of techniques for obtaining the behavior in both space and time of a rotor acted upon by a simple airload loading. Most current work on problems of this type use solution techniques based on normal modes. It is certainly true that normal modes cannot be disregarded, as knowledge of natural blade frequencies is always important. However, the present work has considered a computational structural mechanics (CSM) approach to rotor blade dynamics problems in which the physical properties of the rotor blade provide input for a direct numerical solution of the relevant boundary-and-initial-value problem. Analysis of the dynamics of a given rotor system may require solution of the governing equations over a long time interval corresponding to many revolutions of the loaded flexible blade. For this reason, most of the common techniques in computational mechanics, which treat the space-time behavior concurrently, cannot be applied to the rotor dynamics problem without a large expenditure of computational resources. By contrast, the integrating matrix technique of computational mechanics has the ability to consistently incorporate boundary conditions and 'remove' dependence on a space variable. For problems involving both space and time, this feature of the integrating matrix approach thus can generate a 'splitting' which forms the basis of an efficient CSM method for numerical solution of rotor dynamics problems.

Lakin, William D.↗
DOE OSTI2025

Multiphysics Modeling of Microreactors with NEAMS codes, and Validation Based on KRUSTY Reactivity Insertion

The NEAMS Multiphysics Applications team continues to assess code usability and functionality for microreactor design and safety analyses, while demonstrating that NEAMS tools capture both steady-state and transient behavior across distinct microreactor concepts. In FY2025, the team advanced full-core, high-fidelity, multiphysics models that solve more complex problems and strengthen verification/validation for several microreactor systems: heat-pipe microreactor (HPMR), gas-cooled microreactor (GCMR), and the KRUSTY experiment. These models employ the MOOSE MultiApp/Transfers architecture with Griffin for neutronics, BISON for heat conduction/thermomechanics, Sockeye for heat pipes, SAM/THM for coolant channels and loops, and SWIFT for hydride behavior, with meshes generated via the MOOSE Reactor Module. The graphite models available in the Grizzly code were also investigated for future analyses. For the HPMR, a Na-HPMR variant was constructed to align with recently validated heat-pipe experiments and Sockeye’s LCVF capability, enabling mechanistic heat-pipe transients and startup modeling. The Na-HPMR will serve as the primary model for HPMR investigations in upcoming tasks. The load-following and single heat-pipe failure scenarios (Griffin/BISON/Sockeye), which were previously modeled for the K-HPMR, were replicated for the Na-HPMR, showing strong negative temperature feedback and highly localized thermal effects, respectively, while the startup case captured vapor-front progression and heat-removal activation. Solid mechanics was added to the previously built K-HPMR full-core model in BISON, showing minimal impact on steady-state reactivity yet enabling stress-field predictions that prepare the path for full-core TRISO performance analyses. For the GCMR, automated steady-state and four transient scenarios were executed using Griffin/BISON/SAM/SWIFT. Results confirm robust inherent safety: power collapses promptly in loss-of-cooling events, the inlet-temperature drop settles to a new equilibrium, and a single-channel blockage yields only a ~30 K local fuel-temperature rise with <0.4% power decrease. SWIFT-predicted hydrogen redistribution affects reactivity during both steady-state and transient conditions, underscoring its importance. A Brayton-cycle balance of plant (BOP) model in SAM/THM demonstrated stable startup behavior, and xenon-driven reactivity during load following was analyzed. To improve TRISO-compact temperature fidelity, a fast multiscale Heat Source Decomposition (HSD) treatment was implemented. Against heterogeneous benchmarks, HSD reduces underprediction of kernel temperatures and lowers predicted peak powers in reactivity-insertion transients compared to previous homogenized models. KRUSTY warm-critical validation progressed from FY2024 baselines: the 15Ȼ insertion shows excellent agreement in peak power (~2% high) and temperature trends, and the 30Ȼ case was automated via a feedback controller that maintained power near 3 kW for ~150 s with close agreement to data. The successful modeling of the warm critical tests has laid a strong foundation for simulating more complex nuclear system tests in the years ahead. Throughout FY2025, developer feedback was provided (e.g., MOOSE batch mesh generation, distributed pre-split meshes, Griffin sweeper on displaced meshes), several new models were contributed to the Virtual Test Bed, and an OECD-NEA WPRS multiphysics benchmark based on the HPMR was initiated to enable broader cross-comparison and best-practice development with the nuclear community at large.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Dimension-free path-integral molecular dynamics without preconditioning

Convergence with respect to imaginary-time discretization (i.e., the number of ring-polymer beads) is an essential part of any path-integral-based molecular dynamics (MD) calculation. However, an unfortunate property of existing non-preconditioned numerical integration schemes for path-integral molecular dynamics—including essentially all existing ring-polymer molecular dynamics (RPMD) and thermostatted RPMD (T-RPMD) methods—is that for a given MD time step, the overlap between the exact ring-polymer Boltzmann–Gibbs distribution and that sampled using MD becomes zero in the infinite-bead limit. This has clear implications for hybrid Metropolis Monte Carlo/MD sampling schemes, and it also causes the divergence with bead number of the primitive path-integral kinetic-energy expectation value when using standard RPMD or T-RPMD. We show that these and other problems can be avoided through the introduction of “dimension-free” numerical integration schemes for which the sampled ring-polymer position distribution has non-zero overlap with the exact distribution in the infinite-bead limit for the case of a harmonic potential. Most notably, we introduce the BCOCB integration scheme, which achieves dimension freedom via a particular symmetric splitting of the integration time step and a novel implementation of the Cayley modification [R. Korol et al., J. Chem. Phys. 151, 124103 (2019)] for the free ring-polymer half-steps. More generally, we show that dimension freedom can be achieved via mollification of the forces from the external physical potential. The dimension-free path-integral numerical integration schemes introduced here yield finite error bounds for a given MD time step, even as the number of beads is taken to infinity; these conclusions are proven for the case of a harmonic potential and borne out numerically for anharmonic systems that include liquid water. The numerical results for BCOCB are particularly striking, allowing for nearly three-fold increases in the stable time step for liquid water with respect to the Bussi–Parrinello (OBABO) and Leimkuhler (BAOAB) integrators, while introducing negligible errors in the calculated statistical properties and absorption spectrum. Importantly, the dimension-free, non-preconditioned integration schemes introduced here preserve ergodicity and global second-order accuracy, and they remain simple, black-box methods that avoid additional computational costs, tunable parameters, or system-specific implementations.

Korol, Roman (ORCID:0000000193076351)↗
DOE OSTI2021

A Verification and Validation Approach for COMSOL Multiphysics to Support High Flux Isotope Reactor (HFIR)

Over the last several decades, many reactors have successfully been converted from high enriched uranium (HEU) to low enriched uranium (LEU) fuels in United States in support of its global non-proliferation objectives. Of the reactors slated for conversion, five high-performance research reactors (HPRRs) remain. The high-flux isotope reactor (HFIR) at Oak Ridge National Laboratory (ORNL) is one of the five. Conversion of HFIR requires the qualification of a new fuel. To aid in the conversion process as well as improve safety margins, COMSOL Multiphysics was chosen to support and eventually supplement the steady-state heat-transfer code (SSHTC). In order to use COMSOL as a supplementary tool, i.e. one used for safety basis calculations, the code needs to undergo a verification and validation process. Verification and validation are important processes for the use of any software; however, physics-based solvers have a unique challenge, in that the validation is much more rigorous and its domain is only applicable to the general scope of the problem. This document details the verification and validation of COMOSL for analysis of HFIR. This report is intended for two different users: (1) current and future users of COMSOL for HFIR and (2) for individuals interested in assessing the scope of the validation of COMSOL for HFIR. This report is divided into six sections. The first of which details the process of verification and validation. Section one provides an overview of key concepts from ASME V&V 10, 20, and 40 and how these concepts are used to provide a validation of any multiphysics software. Section two covers the approach needed in order to validate multiphysics software for a given HFIR analysis. Parts three through five split up the key concepts highlighted in section two. The final section provides concluding remarks which demonstrate the scope and limitations of the validation study and how these may be expanded and improved.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Seismic Visibility of Eclogite in the Earth’s Upper Mantle—Implications From High Pressure‐Temperature Single‐Crystal Elastic Properties of Omphacite

Abstract Identifying and locating the geochemical and geophysical heterogeneities in the Earth’s interior is one of the most important and challenging tasks for the deep Earth scientists. Subducted oceanic crust metamorphizes into the dense eclogite in the upper mantle and is considered as a major cause of geochemical and geophysical heterogeneities in the deep Earth. In order to detect eclogitic materials inside the Earth, precise measurements of the high pressure‐temperature single‐crystal elasticity of major minerals in eclogite are thus exceedingly important. Omphacite, a Na,Al‐bearing clinopyroxene, constitutes up to 75 vol% of eclogite. In the present study, we performed the first high pressure‐temperature single‐crystal elasticity measurements of omphacite using Brillouin spectroscopy. Utilizing the finite‐strain approach, we obtained the following thermoelastic parameters for omphacite: K S0 ’ = 4.5(1), G 0 ’ = 1.53(5), ∂K S0 /∂ T = −0.029(5) GPa/K, ∂G 0 /∂ T = −0.013(5) GPa/K, with K S0 = 123(3) GPa, G 0 = 74(2) GPa, and ρ 0 = 3.34(1) g/cm 3 . We found that the seismic velocities of undeformed eclogite are similar to pyrolite at the depths of 200–300 and 410–500 km, thus eclogite is seismically invisible at these depths. Combined with the lattice‐preferred orientations of the omphacite in naturally deformed eclogites, we also modeled seismic anisotropy of eclogite at various pressure‐temperature conditions. A 10 km thick subducted eclogitic crust can result in ∼0.2 s shear wave splitting in the Earth’s upper mantle.

Hao, Ming↗
DOE OSTI2024

Connected Thermostat Alternatives for Room Air Conditioners and Minisplit Heat Pumps

The availability of smart, connected thermostats has improved climate control, energy efficiency, and grid demand-response programs for central HVAC systems. However, a significant gap exists in addressing integrated control systems for point-source heating and cooling systems such as window air-conditioners (window ACs) and mini-split heat pumps (MSHPs). This report examines the emerging market of third-party connected thermostats tailored for these systems, focusing on their effectiveness, reliability, and potential barriers to adoption.This study evaluates several commercially available products designed for room ACs and MSHPs through a series of laboratory tests. While these infrared-based (IR-based) thermostats offer remote temperature control and scheduling via mobile apps, our findings reveal that none are seamless, with reliability of basic functions being a critical factor. Promising features include integration of indoor air quality metrics and time-of-use pricing, but the latter are not yet available in the U.S. Barriers to broad user acceptance include non-seamless setup processes, challenges in thermostat placement, and unclear product differentiation. There is a pressing need for research and development in enabling MSHPs and central thermostats to coordinate, enhancing energy savings and comfort in retrofit applications. This study underscores the importance of further innovation in connected thermostat technology to address the diverse needs of single-zone HVAC systems and promote efficient energy management in households.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Electronic and structural properties of single-crystal Jahn–Teller active Co 1+x Mn 2–x O 4 thin films

Recent investigations on spinel CoMn 2 O 4 have shown its potential for applications in water splitting and fuel cell technologies as it exhibits strong catalytic behavior through oxygen reduction reactivity. To further understand this material, we report for the first time the synthesis of single-crystalline Co 1+x Mn 2-x O 4 thin films using molecular beam epitaxy. By varying sample composition, we establish links between cation stoichiometry and material properties using in-situ x-ray photoelectron spectroscopy, x-ray diffraction, scanning transmission electron microscopy, x-ray absorption spectroscopy, and spectroscopic ellipsometry. Our results indicate that excess Co ions occupy interstitial tetrahedral sites up to a certain stoichiometry, then are substitutional for octahedrally-coordinated Mn beyond this threshold. Here, we compare these results with density functional theory models of stoichiometric CoMn 2 O 4 to understand how the Jahn-Teller distortion and hybridization in Mn-O bonds impact the ability to hole dope the material with excess Co. The findings provide important insights into CoMn 2 O 4 and related spinel oxides for future application as inexpensive oxygen reduction reaction catalysts.

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

Reflection Optical Imaging to Study Oxygen Evolution Reactions

Discovery of high-efficiency water-splitting catalysts is critical for clean hydrogen fuel generation. Quantitative and reliable chemical imaging methods can play a crucial role in providing critical catalyst efficiency information for materials development and screening. Here, we developed a reflection optical imaging method to map the performance of transition metal oxide catalysts for oxygen evolution reaction (OER). The generated high concentration of oxygen in the electrolyte will decrease the refractive index of the solutions near the electrode and change the reflectivity of optical images. We successfully imaged and measured the OER on cobalt oxide, and the localized current density and overpotential distribution maps have been extracted. The oxidation and reduction of cobalt oxide can be imaged with our reflection optical imaging method as well. These maps showed that the catalytic activities are quite different at different locations, and some regions showed much higher activities. This is due to the non-uniformity created by the catalyst synthesis process and demonstrates the importance of using the optical imaging method to map the localized catalytic efficiency. In addition, the NiFe alloy’s OER catalytic activities have been studied as well. The proposed reflection optical imaging method could find many applications in catalyst activity measurement and screening.

Electrochemistry↗
DOE OSTI2022

Development and Evaluation of E3SM‐MOSAIC: Spatial Distributions and Radiative Effects of Nitrate Aerosol

Abstract Nitrate aerosol plays an important role in affecting regional air quality as well as Earth's climate. However, it is not well represented or even neglected in many global climate models. In this study, we couple the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) module with the four‐mode version of the Modal Aerosol Module (MAM4) in DOE's Energy Exascale Earth System Model version 2 (E3SMv2) to simulate nitrate aerosol and its radiative effects. We find that nitrate aerosol simulated by E3SMv2‐MAM4‐MOSAIC is sensitive to the treatment of gaseous HNO 3 transfer to/from interstitial particles related to accommodation coefficients of HNO 3 ( ) on dust and non‐dust particles. We compare three different treatments of HNO 3 transfer: (a) a treatment (MTC_SLOW) that uses a low in the mass transfer coefficient (MTC) calculation; (b) a dust‐weighted MTC treatment (MTC_WGT) that uses a high on non‐dust particles; and (c) a dust‐weighted MTC treatment that also splits coarse mode aerosols into the coarse dust and sea salt sub‐modes in MOSAIC (MTC_SPLC). MTC_WGT and MTC_SPLC increase the global annual mean (2005–2014) nitrate burden from 0.096 (MTC_SLOW) to 0.237 and 0.185 Tg N, respectively, mostly in the coarse mode. MTC_WGT and MTC_SPLC also produce stronger nitrate direct radiative forcing (−0.048 and −0.051 W m −2 , respectively) and indirect forcing (−0.33 and −0.35 W m −2 , respectively) than MTC_SLOW (−0.021 and −0.24 W m −2 ). MTC_WGT and MTC_SPLC improve nitrate surface concentrations over remote oceans based on limited observations and vertical profiles of nitrate concentrations against aircraft measurements below 400 hPa.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Midgap state requirements for optically active quantum defects

Abstract Optically active quantum defects play an important role in quantum sensing, computing and communication. The electronic structure and the single-particle energy levels of these quantum defects in the semiconducting host have been used to understand their optoelectronic properties. Optical excitations that are central for their initialization and readout are linked to transitions between occupied and unoccupied single-particle states. It is commonly assumed that only quantum defects introducing levels well within the band gap and far from the band edges are of interest for quantum technologies as they mimic an isolated atom embedded in the host. In this perspective, we contradict this common assumption and show that optically active defects with energy levels close to the band edges can display similar properties. We highlight quantum defects that are excited through transitions to or from a band-like level (bound exciton) such as the T center and Se S i + in silicon. We also present how defects such as the silicon split-vacancy in diamond can involve transitions between localized levels that are above the conduction band or below the valence band. Loosening the commonly assumed requirement on the electronic structure of quantum defects offers opportunities in quantum defects design and discovery especially in smaller band gap hosts such as silicon. We discuss the challenges in terms of operating temperature for photoluminescence or radiative lifetime in this regime. We also highlight how these alternative type of defects bring their own needs in terms of theoretical developments and fundamental understanding. This perspective clarifies the electronic structure requirement for quantum defects and will facilitate the identification and design of new color centers for quantum applications especially driven by first principles computations.

Xiong, Yihuang (ORCID:0000000178096047)↗
NASA NTRSDate not supplied

Statistical Classification of Biosignature Information using Multiple Instrument Observations

The accurate identification of biosignatures (indications of life) from data taken from remote or in situ planetary exploration is one of the most important challenges in astrobiology, the interdisciplinary field examining habitability and the potential for extraterrestrial life. This study employs machine learning algorithms to optimize the identification of biosignatures, with an emphasis on those which are agnostic to a specific biochemical basis. We exploit the wealth of terrestrial data available from biogenic and abiogenic systems to enhance efficient feature prioritization. Our dataset, pulled from public databases and laboratory recorded measurements, includes elemental abundance, isotopic fractionation, and VNIR/Raman spectra The data curation process included standardization for detection limits and ranges. Subsequent feature extraction yielded detailed inputs for machine learning, including combinations of elemental content, isotopic ratios, and parameters of spectral peaks and troughs. Feature significance was evaluated across diverse machine learning methodologies, such as k-nearest neighbors, logistic regression, Random Forest, support vector machines, and Gaussian Naïve Bayes, along with a combined voting classifier. We utilized Receiver Operating Characteristic Area Under the Curve (ROC AUC) across 2,000 50% test-train splits as a robust metric of model performance. Results revealed a promising ROC AUC of 0.853 for the combined voting classifier. Removing elemental abundance data notably reduced model accuracy (13% decrease in AUC), highlighting its critical role in biosignature detection. Several other individual data features exhibited significance within their respective data types, offering additional granularity. This research fortifies the relevance of machine learning to astrobiology, potentially enhancing life detection missions by allowing algorithmic prioritization of high-interest samples for further investigation. Future work will refine data standardization, expand the dataset to include more terrestrial systems, and incorporate convolutional neural networks for spectral feature extraction. The potential for public data sharing is also under exploration, reinforcing our commitment to collective scientific advancement.

Statistical↗
DOE OSTI2023

Epitaxial growth of hexagonal BaNi O 3–δ thin films on SrTi O 3 (111) substrates

Transition metal oxides containing nickel species in oxidation states higher than 3+ often exhibit high catalytic activity, which makes them promising for applications as advanced electrocatalysts for water splitting and fuel cells. Here, we examine the structure and properties of BaNiO 3 (BNO) thin films, containing formally Ni 4+ , grown on SrTiO 3 (111) substrates using oxygen-plasma–assisted molecular beam epitaxy. X-ray diffraction and scanning transmission electron microscopy measurements reveal that BNO films have a hexagonal structure with $c$- and $a$-axes of mixed textures showing epitaxial relationships BNO (0001) ∥ SrTiO 3 (111) and BNO (10$\overline{1}$0) ∥ SrTi O 3 (111), respectively. The formation of the $a$-axis texture is dominant due to the smaller lattice mismatch with the substrate. Here, density functional theory calculations confirm that the hexagonal BNO film with the $a$-axis texture is energetically more favorable than the competing $c$-axis texture. Detailed spectroscopy data analysis indicates that hexagonal BNO films contain mixtures of Ni 2+ , Ni 3+ , and Ni 4+ species, with Ni 4+ being dominant. Our study provides insights into stabilizing Ni 4+ in complex oxides, which is important for further exploration of the potential of materials containing Ni 4+ .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sequential polymer infusion into solid substrates (SPISS): Impact of processing on sorbent CO 2 adsorption properties

Solid sorbents made of small amine molecules and polyamines infused into mesoporous substrates are promising materials for CO 2 capture technologies. To date, their preparation is mainly based on wet infusion with focus on increasing amine content by varying the structure of the amine sorbent and designing solid substrates of various pore parameters. Less explored in the field are changes in processing to afford efficient CO 2 sorbents. In this study, branched poly(ethylenimine) (bPEI, M w = 800 Da) alone and blends with linear poly(propylenimine) (LPPI, M n = 6,700 Da) are infused into solid SBA-15 substrates by a method that varies the solution processing called sequential polymer infusion into solid substrates (SPISS). The reference 40 % bPEI-SBA-15 samples are split by two methods: split batch in dry suspension (SBD) and split batch in liquid suspension (SBL). Sequentially, alcoholic 10% of bPEI (non-blends) and 10% of LPPI (blends) solutions are introduced to afford the desired products. Under dry conditions, the resulting 50% bPEI-SBA-15 SBD & SBL sorbents display high CO 2 capacities up to 3.47 mmol CO 2 /g SiO 2 for simulated flue gas (10% CO 2 ) and 2.62 mmol CO 2 /g SiO 2 for direct air capture (DAC, 400 ppm CO 2 ). Under humid DAC conditions the CO 2 performance is further enhanced with an uptake of 4.62 mmol CO 2 /gSiO 2 and amine efficiency of 0.22 mmol CO 2 /mmol N. Subjected to extended temperature swing adsorption kinetic cycling (20 cycles), the SPISS samples display stable working capacities and retain over 70% (blends) and over 90% (non-blends) of their initial 12 h adsorption performance. LPPI is demonstrated to be an effective water sorption limiting agent using dynamic vapor sorption measurements. Solid state NMR techniques reveal important insights into the dynamics of the amine polymers confined into SBA-15 pores, as impacted by processing conditions. The results suggest that the conformation of the polymers is different depending on the processing method, displaying relatively tight (SBD) and loose (SBL) packing. Finally, the simple solution processing approaches presented here show that processing variations may guide the design of solid amine sorbents with desirable properties relevant for integration into CO 2 capture technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗