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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles

Non-canonical interactions in DNA remain under-explored in DNA nanotechnology. Recently, many structures with non-canonical motifs have been discovered, notably a hexagonal arrangement of typically rhombohedral DNA tensegrity triangles that forms through non-canonical sticky end interactions. Here, in this study, we find a series of mechanisms to program a hexagonal arrangement using: the sticky end sequence; triangle edge torsional stress; and crystallization condition. We showcase cross-talking between Watson–Crick and non-canonical sticky ends in which the ratio between the two dictates segregation by crystal forms or combination into composite crystals. Finally, we develop a method for reconfiguring the long-range geometry of formed crystals from rhombohedral to hexagonal and vice versa. These data demonstrate fine control over non-canonical motifs and their topological self-assembly. This will vastly increase the programmability, functionality, and versatility of rationally designed DNA constructs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Kinetic Control via Binding Sites within the Confined Space of Metal Metalloporphyrin-Frameworks for Enhanced Shape-Selectivity Catalysis

One striking feature of enzyme is its controllable ability to trap substrates via synergistic or cooperative binding in the enzymatic pocket, which renders the shape-selectivity of product by the confined spatial environment. The success of shape-selective catalysis relies on the ability of enzyme to tune the thermodynamics and kinetics for chemical reactions. In emulation of enzyme's ability, we showcase herein a targeting strategy with the substrate being anchored on the internal pore wall of metal-organic frameworks (MOFs), taking full advantage of the sterically kinetic control to achieve shape-selectivity for the reactions. For this purpose, a series of binding site-accessible metal metalloporphyrin-frameworks (MMPFs) have been investigated to shed light on the nature of enzyme-mimic catalysis. They exhibit a different density of binding sites that are well arranged into the nanospace with corresponding distances of opposite binding sites. Furthermore, such a structural specificity results in a facile switch in selectivity from an exclusive formation of the thermodynamically stable product to the kinetic product. Thus, the proposed targeting strategy, based on the combination of porous materials and binding events, paves a new way to develop highly efficient heterogeneous catalysts for shifting selectivity.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Dual Tunability for Uncatalyzed N‐Alkylation of Primary Amines Enabled by Plasma‐Microdroplet Fusion

Abstract The fusion of non‐thermal plasma with charged microdroplets facilitates catalyst‐free N‐alkylation for a variety of primary amines, without halide salt biproduct generation. Significant reaction enhancement (up to >200×) is observed over microdroplet reactions generated from electrospray. This enhancement for the plasma‐microdroplet system is attributed to the combined effects of energetic collisions and the presence of reactive oxygen species (ROS). The ROS (e.g., O 2 ⋅ − ) act as a proton sink to increase abundance of free neutral amines in the charged microdroplet environment. The effect of ROS on N‐alkylation is confirmed through three unique experiments: (i) utilization of radical scavenging reagent, (ii) characterization of internal energy distribution, and (iii) controls performed without plasma, which lacked reaction acceleration. Establishing plasma discharge in the wake of charged microdroplets as a green synthetic methodology overcomes two major challenges within conventional gas‐phase plasma chemistry, including the lack of selectivity and product scale‐up. Both limitations are overcome here, where dual tunability is achieved by controlling reagent concentration and residence time in the microdroplet environment, affording single or double N‐alkylated products. Products are readily collected yielding milligram quantities in eight hours. These results showcase a novel synthetic strategy that represents a straightforward and sustainable C−N bond‐forming process.

Chemistry↗
DOE OSTI2024

Mitigating Sodium Ordering for Enhanced Solid Solution Behavior in Layered NaNiO 2 Cathodes

The O-type layered nickel oxides suffer from undesired cooperative Jahn–Teller distortion stemming from Ni 3+ ions and undergo multiple biphasic structural transformations during the insertion/extraction of large Na + ions, posing a significant challenge to stabilize the structural integrity. We present here a systematic investigation of the impact of substituting 5 % divalent (Mg 2+ ) or trivalent (Al 3+ or Co 3+ ) ions for Ni 3+ to alleviate Na + ion ordering and perturb the Jahn–Teller effect to enhance structural stability. Here, we gauge a fundamental understanding of the Mg−O and Na−O or Mg−O−Na bonding interactions, noting that the ionicity of the Mg−O bond deshields the electronic cloud of oxygen from Na + ions. Furthermore, calculations of the Van Vleck distortion modes reveal a relaxation of NiO 6 octahedra from Jahn–Teller distortion and a reduced electron density at the interlayer with Mg 2+ substitution. Long-range (operando X-ray diffraction) and short-range (magic angle spinning nuclear magnetic resonance) structural analyses provide insights into reduced ordering, allowing a stable continuous solid solution. Overall, Mg-substitution results in a high-capacity retention of ~96 % even after 100 cycles, showcasing the potential of this strategy for overcoming the structural instabilities and enhancing the performance of sodium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Small‐Molecule Mixed Ionic‐Electronic Conductors for Efficient N‐Type Electrochemical Transistors: Structure‐Function Correlations

Abstract The fundamental challenge in electron‐transporting organic mixed ionic‐electronic conductors (OMIECs) is simultaneous optimization of electron and ion transport. Beginning from Y6‐type/U‐shaped non‐fullerene solar cell acceptors, we systematically synthesize and characterize molecular structures that address the aforementioned challenge, progressively introducing increasing numbers of oligoethyleneglycol (OEG; g) sidechains from 1 g to 3 g, affording OMIECs 1gY, 2gY, and 3gY, respectively. The crystal structure of 1gY preserves key structural features of the Y n series: a U‐shaped/planar core, close π–π molecular stacking, and interlocked acceptor groups. Versus inactive Y6 and Y11, all of the new glycolated compounds exhibit mixed ion‐electron transport in both conventional organic electrochemical transistor (cOECT) and vertical OECT (vOECT) architectures. Notably, 3gY with the highest OEG density achieves a high transconductance of 16.5 mS, an on/off current ratio of ~10 6 , and a turn‐on/off response time of 94.7/5.7 ms in vOECTs. Systematic optoelectronic, electrochemical, architectural, and crystallographic analysis explains the superior 3gY‐based OECT performance in terms of denser n gY OEG content, increased crystallite dimensions with decreased long‐range crystalline order, and enhanced film hydrophilicity which facilitates ion transport and efficient redox processes. Finally, we demonstrate an efficient small‐molecule‐based complementary inverter using 3gY vOECTs, showcasing the bioelectronic applicability of these new small‐molecule OMIECs.

Cho, Yongjoon↗
DOE OSTI2024

Tailoring the Properties of Chemically Recyclable Polyethylene‐Like Multiblock Polymers by Modulating the Branch Structure

Abstract Developing plastics that fill the need of polyolefins yet are more easily recyclable is a critical need to address the plastic waste crisis. However, most efforts in this vein have focused on high‐density polyethylene (PE), while many different types of PE exist. To create broadly sustainable PE with modular properties, we present the synthesis, characterization, and demonstration of materials applications for chemically recyclable PE‐like multiblock polymers prepared from distinct hard and soft blocks using ruthenium‐catalyzed dehydrogenative polymerization. By altering the branching pattern within the soft blocks, a series of PE‐like multiblock polymers were synthesized with tunable glass transition temperatures ( T g ) while maintaining consistent high melting temperatures ( T m ). A clear U‐shape trend between T g and mechanical properties was found, showcasing their potential as sustainable materials with tailored properties spanning commercial linear low‐density polyethylene (LLDPE) and low‐density polyethylene (LDPE). These materials offer adjustable adhesive strength to metal and demonstrate chemical recyclability and selective depolymerization in mixed plastic streams, promoting circularity and separation.

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

Catalytically Active Site Mapping Realized through Energy Transfer Modeling

Abstract The demands of a sustainable chemical industry are a driving force for the development of heterogeneous catalytic platforms exhibiting facile catalyst recovery, recycling, and resilience to diverse reaction conditions. Homogeneous‐to‐heterogeneous catalyst transitions can be realized through the integration of efficient homogeneous catalysts within porous matrices. Herein, we offer a versatile approach to understanding how guest distribution and evolution impact the catalytic performance of heterogeneous host–guest catalytic platforms by implementing the resonance energy transfer (RET) concept using fluorescent model systems mimicking the steric constraints of targeted catalysts. Using the RET‐based methodology, we mapped condition‐dependent guest (re)distribution within a porous support on the example of modular matrices such as metal–organic frameworks (MOFs). Furthermore, we correlate RET results performed on the model systems with the catalytic performance of two MOF‐encapsulated catalysts used to promote CO 2 hydrogenation and ring‐closing metathesis. Guests are incorporated using aperture‐opening encapsulation, and catalyst redistribution is not observed under practical reaction conditions, showcasing a pathway to advance catalyst recyclability in the case of host–guest platforms. These studies represent the first generalizable approach for mapping the guest distribution in heterogeneous host–guest catalytic systems, providing a foundation for predicting and tailoring the performance of catalysts integrated into various porous supports.

Thompson, William J.↗
DOE OSTI2025

Scalable Hyperpolarized MRI Enabled by Ace‐SABRE of [1‐ 13 C]Pyruvate

Abstract Hyperpolarized (HP) MRI using [1– 13 C]pyruvate is emerging as a promising molecular imaging approach. Among hyperpolarization methods, Signal Amplification By Reversible Exchange (SABRE) is attractive because SABRE polarizes the substrates directly in room‐temperature solutions avoiding complex hardware. Most SABRE experiments have historically been performed in methanol, a relatively toxic and difficult‐to‐remove solvent. Here we demonstrate the use of a 80/20 acetone/water (A/W) solvent system (Ace‐SABRE) to provide hyperpolarized [1– 13 C]pyruvate with up to 17% polarization, then implement a solvent processing protocol to achieve injectable solutions retaining 74% of the initial polarization, and lastly we demonstrate HP in vivo spectroscopy and imaging using the Ace‐SABRE platform to showcase metabolic tracking in a hepatocellular carcinoma (HCC) tumor as well as HP‐MRI, both in direct comparison to dissolution dynamic nuclear polarization (d‐DNP) experiments. The Ace‐SABRE technique promises faster adoption of SABRE hyperpolarization in biological experiments, overall lowering the barriers to entry for HP‐NMR and HP‐MRI.

Chemistry↗
DOE OSTI2025

High‐Performance Al–S Batteries by Spin Polarization Modulation via Catalytic Ni‐MoS 2 Nanosheets

Aluminum–sulfur (Al–S) batteries catalysts with adsorption and catalytic capabilities can effectively improve the slow redox kinetics, but the current research often ignores the effect of optimizing the electronic structure of the catalyst on improving charge transfer and adsorption. Here, in this study, Ni-doped monolayer MoS 2 nanosheets are synthesized and used as a catalytic additive for the sulfur cathode. The addition of Ni promotes spin splitting of 4d orbital of Mo, thereby affecting polarization degree of the basal plane sulfur and making it change from a low spin state to a high spin one. This high spin configuration raises the electron energy level and provides an active electron state to react with aluminum polysulfides (AlPSs), which optimizes the adsorption energy. At the same time, it accelerates electron transfer and lowers the energy barrier for the overall conversion of the polysulfides. Benefiting from these features, Al–S batteries based on rationally designed S@Ni-MoS 2 /C cathodes exhibit a high initial capacity (1603.0 mAh g −1 at 0.5 A g −1 ) and extraordinary cycling stability (0.035% capacity decay rate during 2000 cycles). This study showcases a spin-polarized electronic structure control strategy to enhance catalytic activity, providing a viable approach for developing efficient catalysts for practical Al–S batteries.

Aluminum-sulfur batteries↗
DOE OSTI2024

Predictive analytics of selections of russet potatoes

We explore the application of machine learning algorithms specifically to enhance the selection process of Russet potato (Solanum tuberosum L.) clones in breeding trials by predicting their suitability for advancement. This study addresses the challenge of efficiently identifying high-yield, disease-resistant, and climate-resilient potato varieties that meet processing industry standards. Leveraging manually collected data from trials in the state of Oregon, we investigate the potential of a wide variety of state-of-the-art binary classification models. The dataset includes 1086 clones, with data on 38 attributes recorded for each clone, focusing on yield, size, appearance, and frying characteristics, with several control varieties planted consistently across four Oregon regions from 2013 to 2021. We conduct a comprehensive analysis of the dataset that includes preprocessing, feature engineering, and imputation to address missing values. We focus on several key metrics such as accuracy, F1-score, and Matthews correlation coefficient (MCC) for model evaluation. The top-performing models, namely a feedforward neural network classifier (Neural Net), a histogram-based gradient boosting classifier (HGBC), and a support vector machine classifier (SVM), demonstrate consistent and significant results. To further validate our findings, we conducted a simulation study using the aims, data-generating mechanisms, estimands, methods, and performance measures (ADEMP) framework, simulating different data-generating scenarios to assess model robustness and performance through true positive, true negative, false positive, and false negative distributions, area under the receiver operating characteristic curve (AUC-ROC) and MCC. The simulation results highlight that non-linear models like SVM and HGBC consistently show higher AUC-ROC and MCC than logistic regression, thus outperforming the traditional linear model across various distributions, and emphasizing the importance of model selection and tuning in agricultural trials. Variable selection further enhances model performance and identifies influential features in predicting trial outcomes. The findings emphasize the potential of machine learning in streamlining the selection process for potato varieties, offering benefits such as increased efficiency, substantial cost savings, and judicious resource utilization. Our study contributes insights into precision agriculture and showcases the relevance of advanced technologies for informed decision-making in breeding programs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Synthetic Lubricants Derived from Plastic Waste and their Tribological Performance

The energy efficiency, mechanical durability, and environmental compatibility of all moving machine components rely heavily on advanced lubricants for smooth and safe operation. Herein an alternative family of high-quality liquid (HQL) lubricants was derived by the catalytic conversion of pre- and post-consumer polyolefin waste. The plastic-derived lubricants performed comparably to synthetic base oils such as polyalphaolefins (PAOs), both with a wear scar volume (WSV) of 7.5×10 -5 mm -3 . HQLs also performed superior to petroleum-based lubricants such as Group III mineral oil with a WSV of 1.7×10 -4 mm -3 , showcasing a 44% reduction in wear. Furthermore, a synergistic reduction in friction and wear was observed when combining the upcycled plastic lubricant with synthetic oils. Additionally, life cycle and techno-economic analyses also showed this process to be energetically efficient and economically feasible. This novel technology offers a cost-effective opportunity to reduce the harmful environmental impact of plastic waste on our planet and to save energy through reduction of friction and wear-related degradations in transportation applications akin to synthetic oils.

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

Mo 3 S 13 Chalcogel: A High-Capacity Electrode for Conversion-Based Li-Ion Batteries

Despite large theoretical energy densities, metal-sulfide electrodes for energy storage systems face several limitations that impact the practical realization. Here, we present the solution-processable, room temperature (RT) synthesis, local structures, and application of a sulfur-rich Mo 3 S 13 chalcogel as a conversion-based electrode for lithium-sulfide batteries (LiSBs). The structure of the amorphous Mo 3 S 13 chalcogel is derived through operando Raman spectroscopy, synchrotron X-ray pair distribution function (PDF), X-ray absorption near edge structure (XANES), and extended X-ray absorption fine structure (EXAFS) analysis, along with ab initio molecular dynamics (AIMD) simulations. A key feature of the three-dimensional (3D) network is the connection of Mo 3 S 13 units through S–S bonds. Li/Mo 3 S 13 half-cells deliver initial capacity of 1013 mAh g –1 during the first discharge. After the activation cycles, the capacity stabilizes and maintains 312 mAh g –1 at a C/3 rate after 140 cycles, demonstrating sustained performance over subsequent cycling. Such high-capacity and stability are attributed to the high density of (poly)sulfide bonds and the stable Mo–S coordination in Mo 3 S 13 chalcogel. Importantly, these findings showcase the potential of Mo 3 S 13 chalcogels as metal-sulfide electrode materials for LiSBs.

25 ENERGY STORAGE↗
DOE OSTI2026

Biocatalytic Carboxylic Acid Reduction and Transamination in Cell‐Free Lysates at High Substrate Loading

Chemoselective reduction of stable carboxylic acids to reactive aldehydes is of interest across many industries. While carboxylic acid reductases (CARs) are promising biocatalysts for this chemistry, poor chemoselectivity and low yield are commonly obtained when using less expensive crude lysate preparations and prerequisite ATP and NADPH regeneration systems. Here, in this work, we developed a highly chemoselective multienzyme cascade featuring a CAR and an ω-transaminase (TA) in crude lysate format, with conversion of the dicarboxylic acid terephthalic acid (TPA) into the diamine para -xylylenediamine (pXDA) as the model chemistry. We improved chemoselectivity for pXDA using engineered aldehyde-stabilizing Escherichia coli strains, though desired product yields remained modest. We next found that CAR activity was limited at high substrate loadings and overcame this bottleneck by modulating the ratio of polyphosphate (polyP 6 ) to Mg 2+ , enabling volumetric scaling and increased substrate loading up to 50 mM TPA. We then showcased the portability of this platform across substrates, resulting in the synthesis of four other high-value amines from carboxylate precursors. The combination of high carboxyl group turnover, up to 93.5 mM under the tested conditions, and the simplicity of crude enzyme preparation is a promising platform for sustainable functional group interconversion.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Morphology‐controlled synthesis of multi‐metal‐based spinel oxide nanocatalysts and their performance for oxygen reduction

Abstract We present a one‐pot colloidal synthesis method for producing monodisperse multi‐metal (Co, Mn, and Fe) spinel nanocrystals (NCs), including nanocubes, nano‐octahedra, and concave nanocubes. This study explores the mechanism of morphology control, showcasing the pivotal roles of metal precursors and capping ligands in determining the exposed crystal planes on the NC surface. The cubic spinel NCs, terminated with exclusive {100}‐facets, demonstrate superior electrocatalytic activity for the oxygen reduction reaction (ORR) in alkaline media compared to their octahedral and concave cubic counterparts. Specifically, at 0.85 V, (CoMn)Fe 2 O 4 spinel oxide nanocubes achieve a high mass activity of 23.9 A/g and exhibit excellent stability, highlighting the promising ORR performance associated with {100}‐facets of multi‐metal spinel oxides over other low‐index and high‐index facets. Motivated by exploring the correlation between ORR performance and surface atom arrangement (active sites), surface element composition, as well as other factors, this study introduces a prospective approach for shape‐controlled synthesis of advanced spinel oxide NCs. It underscores the significance of catalyst shape control and suggests potential applications as nonprecious metal ORR electrocatalysts.

Li, Can↗
DOE OSTI2021

Modeling interval trendlines: Symbolic singular spectrum analysis for interval time series

Abstract In this article we propose an extension of singular spectrum analysis for interval‐valued time series. The proposed methods can be used to decompose and forecast the dynamics governing a set‐valued stochastic process. The resulting components on which the interval time series is decomposed can be understood as interval trendlines, cycles, or noise. Forecasting can be conducted through a linear recurrent method, and we devised generalizations of the decomposition method for the multivariate setting. The performance of the proposed methods is showcased in a simulation study. We apply the proposed methods so to track the dynamics governing the Argentina Stock Market (MERVAL) in real time, in a case study over a period of turbulence that led to discussions of the government of Argentina with the International Monetary Fund.

de Carvalho, Miguel↗
DOE OSTI2026

The 2025 “Hacking Limnology” Workshop Series and DSOS Virtual Summit: A Half Decade of Data‐Intensive Aquatic Science

The 5th Aquatic Ecosystem MOdeling Network—Junior (AEMON-J) “Hacking Limnology” Workshop and 6th Virtual Summit: Incorporating Data Science and Open Science in the Aquatic Sciences (DSOS) convened 21–25 July 2025. As in previous years (Fig. 1; Meyer and Zwart 2020; Meyer et al. 2021b, 2021c, 2022, 2024), the virtual workshops and summit were free of charge, the content was formatted to allow for broad engagement from a globally distributed audience, and workshop materials and recordings were made available on the AEMON-J/DSOS archive (Meyer et al. 2021a). In contrast to previous years, which primarily focused on inland aquatic ecosystems, this year's workshops and summit showcased a notable plurality of ecosystem types, with workshops spanning marine, riverine, and lacustrine environments. The weeklong event brought together researchers and practitioners interested in the nexus of data science, open science, and the aquatic sciences, hosting between 47 and 65 attendees at a single time and a higher number of registrants (n = 389), who might opt to access the material asynchronously.

Meyer, Michael F. [US Geological Survey, Portland,↗
DOE OSTI2026

Synergistic Alignment of Low Aspect‐Ratio π‐Conjugated Molecules Enables Exceptional UV–vis–NIR Polarization Detection

Abstract Polarization detection enhances signal contrast and is widely utilized in diverse advanced applications. An ongoing challenge is the development of high‐performance polarization‐sensitive photodetectors based on optically anisotropic organic semiconductors, particularly in the near‐infrared (NIR) region. While uniaxially aligned π‐conjugated polymers with high aspect ratios exhibit strong linear dichroism and have shown promise, their limited NIR performance and heavy reliance on polymer material now represent critical limitations. Here, a breakthrough is reported in achieving giant linear dichroism and exceptional polarization detection with low aspect‐ratios (AR) non‐fullerene small‐molecule (NFSM) acceptors, extending polarization sensitivity from the UV–vis to the NIR range. An impressive dichroic ratio of 27.1 at 605 nm and 12.0 at 780 nm is demonstrated. The maximum polarization photocurrent ratio is 11.2 at 780 nm under parallel versus perpendicular polarized light. This unprecedented performance originates from synergistic molecular alignment, wherein NFSMs significantly enhance the uniaxial orientation of both the polymer matrix and the NFSMs themselves during self‐assembly and thermal annealing. Besides, such a linear‐polarization‐sensitive photodetectors (LPS‐PDs) are showcased in generating degree‐of‐linear‐polarization imaging. The work establishes NFSMs as a viable material system for next‐generation of organic LPS‐PDs and provides fundamental insights into structural origins of polarization sensitivity in low AR organic semiconductors.

Xue, Yingying↗
DOE OSTI2020

High-efficiency single-junction p-i-n GaAs solar cell on roll-to-roll epi-ready flexible metal foils for low-cost photovoltaics

We demonstrate the fabrication and characterization of high-efficiency, single-junction p-i-n GaAs solar cells, on flexible metal foil with epi-ready buffer via roll-to-roll fabrication. Single-junction p-i-n GaAs solar cells were fabricated using metal–organic chemical vapor deposition (MOCVD). Furthermore, an efficiency greater than 13% was obtained at 1 sun, which is the highest reported efficiency on GaAs photovoltaics directly deposited on metal tapes. This exceeds our previously reported study showcasing 11.5% efficiency on single-junction p-n solar cell structure. Improved morphology of p-i-n structure compared with p-n is explained by atomic force microscopy (AFM), scanning electron microscopy (SEM), and helium ion microscopy (HIM) measurements. Time-of-flight secondary ion mass spectrometry (TOF-SIMS) analysis showed reduced Zn diffusion in p-i-n cell compared with the p-n cell. We attribute the improvement in efficiency of p-i-n cells on flexible metal tapes to the quality of the junction, surface morphology, controlled diffusion of species within the active layers, and increase in absorption due to the optimized intrinsic layer thickness.

14 SOLAR ENERGY↗