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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Computer-aided design of stability enhanced nicotinamide cofactor biomimetics for cell-free biocatalysis

Cell-free biocatalysis (CFB) is an efficient and environmentally friendly method to synthesize molecules such as pharmaceuticals, biochemicals, and biofuels through the in vitro use of enzyme cascades. These enzymes often require redox cofactors to drive chemical reactions. Natural redox cofactors (NAD(P)H) are expensive to isolate, motivating synthetic nicotinamide cofactor biomimetics (NCBs) as a cost-effective solution. A select handful of NCBs have been identified as potential NAD(P)H alternatives with comparable or improved redox capabilities, however, they display a tendency to degrade in common buffers. In this study, a library of 132 NCB candidates is systematically generated, over 85% of which have not been characterized in the literature, to expand the diversity of currently explored NCBs. The decomposition mechanism of NCBs in phosphate is evaluated using density functional theory (DFT), revealing protonation at the nicotinamide C5 position as a reporter of cofactor stability. Based on this result, we trained a linear regression model on DFT calculated descriptors to predict NCB stability in phosphate buffer, achieving mean absolute error (MAE) and root mean squared error (RMSE) values within computational accuracy. Analysis of key atomic descriptors and qualitative trends in our dataset informed the design of novel NCB candidates we propose with optimized stability. This work enables researchers to predict the relative stability of NCBs before synthesis, thereby streamlining the process to make CFB more affordable and viable at industry scales.

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

Reducing Mass of Steel Auto Bodies using Thin Advanced High Strength Steel with Carbon-Fiber Reinforced Epoxy

Diversitak, a company based in Detroit, MI, has developed a proprietary, low specific gravity, carbon fiber-reinforced epoxy (CFRE) under U.S. patent number 9,963,58832. Preliminary testing on this new material conducted in collaboration with ArcelorMittal Steel Company proved out the CFRE concept. A thin layer of this CFRE was applied to a stamped sheet of steel with residual stamping oils from a mill, in a time corresponding to automotive processing (e.g., ~15 seconds), and processed following automotive e-coat procedures (phosphating + 175–200°C heating), to complete the curing. No problems with adherence or performance were noted. While the CFRE does add weight to a thin gauge steel panel, it weighs much less than what is displaced by using thicker conventional mild steel gauges. The application of the coating showed a significant increased dent resistance, oil canning resistance, and part stiffness.This current two-year project was designed to mature this new technology to near manufacturing readiness to reduce the weight of a vehicle and lower the cost of weight reduction. The process involves the use of thinner gauge steels than are currently used. The collaborative development team included two industrial manufacturers: Diversitak and ArcelorMittal Steel Company; LightMAT; and two National Laboratories: Oak Ridge National Laboratory (ORNL) and Idaho National Laboratory (INL). The team developed a new manufacturing process to reduce the weight of a vehicle and lower the cost of weight reduction, as well as a better understanding of how to apply the coating so that it will perform to a high standard in-service. The team also performed an in-depth study to determine the long-term durability of the materials manufactured using this technology and well-known automotive industry standard tests.The overall process involved stiffening the thinner gauge steel by applying the CFRE on only one side. To accomplish this goal, the optimal reinforcement fiber length and fiber concentration was first determined. This was followed by measuring the coefficient of thermal expansion (CTE) in all three directions, so it could be fed into manufacturing models and methods for rapidly and inexpensively applying the coating. This was followed by panel level evaluations of the coating and steel combination, and then by full part demonstration of the technology on door panels. The final step was corrosion testing of the parts.ArcelorMittal characterized the advanced high strength steel (AHSS) (e.g., metallurgy-heat treatment for required AHSS properties as a function of the sheet thickness, state of internal stress) and quantified CFRE adhesion to the steel as a function of sheet preparation (e.g., rolling and stamping).ORNL optimized the fiber length, fiber concentration, and coating thickness for best vehicle function and performance at the least cost. Along with the suppliers, ORNL developed a durable CFRE application process (e.g., gun material, design, robotic dispensing process) and identified the adhesion stability of the CFRE during process holding. An approach to ensure that application/curing timing conforms to conventional assembly line speed and plant cycle times was determined. ORNL also determined the CTE of the material in all three directions and performed material scanning electron microscopy (SEM) analyses.INL characterized the corrosion properties of the steel panels coated with CFRE. The panels were investigated for corrosion resistance and stability as replacement materials used in automotive body panels to reduce mass. The coupons tested at INL were supplied by Diversitak after an optimized CFRE formulation was achieved in the already coated form for corrosion testing.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Machine‐learning‐based construction of barrier functions and models for safe model predictive control

Abstract In this paper, we propose a control Lyapunov‐barrier function‐based model predictive control method utilizing a feed‐forward neural network specified control barrier function (CBF) and a recurrent neural network (RNN) predictive model to stabilize nonlinear processes with input constraints, and to guarantee that safety requirements are met for all times. The nonlinear system is first modeled using RNN techniques, and a CBF is characterized by constructing a feed‐forward neural network (FNN) model with unique structures and properties. The FNN model for the CBF is trained based on data samples collected from safe and unsafe operating regions, and the resulting FNN model is verified to demonstrate that the safety properties of the CBF are satisfied. Given sufficiently small bounded modeling errors for both the FNN and the RNN models, the proposed control system is able to guarantee closed‐loop stability while preventing the closed‐loop states from entering unsafe regions in state‐space under sample‐and‐hold control action implementation. We provide the theoretical analysis for bounded unsafe sets in state‐space, and demonstrate the effectiveness of the proposed control strategy using a nonlinear chemical process example with a bounded unsafe region.

Chen, Scarlett↗
DOE OSTI2024

Platinum/Tantalum Carbide Core–Shell Nanoparticles with Sub‐Monolayer Shells for Methanol and Oxygen Electrocatalysis

Abstract Core–shell architectures provide great opportunities to improve catalytic activity, but achieving nanoparticle stability under electrochemical cycling remains challenging. Herein, core–shell nanoparticles comprising atomically thin Pt shells over earth‐abundant TaC cores are synthesized and used as highly durable electrocatalysts for the methanol oxidation reaction (MOR) and the oxygen reduction reaction (ORR) needed to drive direct methanol fuel cells (DMFCs). Characterization data show that a thin oxidic passivation layer protects the TaC core from undergoing dissolution in the fuel cell‐relevant potential range, enabling the use of partially covered Pt/TaC core–shell nanoparticles for MOR and ORR with high stability and enhanced catalytic performance. Specifically, at the anode the surface‐oxidized TaC further enhances MOR activity compared to conventional Pt nanoparticles. At the cathode, the Pt/TaC catalyst feature increases tolerance to methanol crossover. These results show unique synergistic advantages of the core–shell particles and open opportunities to tailor catalytic properties for electrocatalytic reactions.

Chemistry↗
DOE OSTI2025

Evolution of Ni-Mo/MgO during catalytic methane pyrolysis to produce base-growth nanotubes

Catalytic pyrolysis of methane is a promising approach for affordable hydrogen production without CO 2 emissions. While this process is thermodynamically appealing compared to steam reforming, the high stability of methane requires severe conditions, making catalyst stability challenging. Here, we report the behavior of a highly promising Ni-Mo/MgO catalyst, which greatly outperforms its Ni/MgO, Mo/MgO, and Ni-Mo/SiO 2 counterparts at atmospheric pressure. At 800°C, nearly 229 g of carbon nanotubes per gram of Ni are produced. We propose that this superior performance results from the phase evolution of the catalyst, which exsolves stable nickel catalyst particles under reaction conditions. We further reveal that molybdenum carbide formation reduces sintering and adheres the active catalytic particles to the support throughout the reaction, enabling catalyst reuse. Several characterization techniques (same-spot TEM, XPS, XRD, and Raman) are employed to examine catalyst morphology at every step, fostering a deeper understanding of its catalytic activity and stability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microstructure, stored energy, and stability of H/He-filled nanocavities in low temperature irradiated Inconel 718

The microstructure, trapped transmutation gases, stored energy, and mechanical behavior of samples from an irradiated Inconel 718 proton beam window were characterized using transmission electron microcopy, thermal desorption spectrometry (TDS), differential scanning calorimetry (DSC), and tensile testing. In the as-irradiated condition the microstructure contained a high number density of 1–3 nm gas-filled nanocavities. Emissions of trapped gases, H and He, during TDS correlated with peaks of the energy release curves from DSC examinations, which suggest these gases were likely stored in highly stable defect traps. The stored energy from radiation damage saturated at doses of a few dpa and did not increase with increasing radiation dose, but the amount of stored H and He increased with increasing dose. Effects of post-irradiation annealing were studied as well. After exposure to 700 °C, the nanocavities grew only slightly to 2–4 nm in diameter, but after exposure to 900 °C, the cavities grew to 10–20 nm in diameter and electron energy-loss spectroscopy showed these cavities contained a core of He surrounded by a shell of H. Further, this study demonstrated that the irradiation defect structures containing H and He were remarkably stable during irradiation and after exposure up to 700 °C. The effect of the irradiation temperature, defect mobility, and interaction of H, He, and irradiation defects on mechanical behavior provides insight into the processes responsible for the unusual recovery in ductility with increasing radiation dose observed in Inconel 718 after high energy proton and spallation neutron irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Methods—Meso-Scale Electrodes for Characterizing Diffusion-Reaction Properties of Redox-Active Organics in Viscous Electrolytes

Deep Eutectic Solvents (DESs) have recently gained interest as flow battery electrolytes. Their advantages include a wider electrochemical stability window compared to aqueous electrolytes, higher solubility for redox-active species, and negligible volatility. However, DESs are often highly viscous, and suffer from low ionic conductivities. This can make assessing redox kinetics difficult when attempting to determine their viability for energy storage. In classical voltammetric measurements, low ionic conductivity manifests as high solution resistance, thereby requiring "live" compensation of the electrolyte ohmic drop when performing fast-scan voltammetry. An uncompensated or inadequately-compensated ohmic drop leads to misinterpretation of the voltammetric behavior, e.g., assessing reversibility vs. irreversibility of a redox reaction. Here, we present micro-fabricated electrodes as facile "meso-scale" electrodes, which overcome these issues by nearly eliminating the ohmic drop while retaining uniformity of the current distribution over the electrode surface. Their use in precise transport-kinetics measurements is demonstrated using a redox-active organic, i.e., 4-Hydroxy-TEMPO in an aqueous medium and in ethaline, which is a viscous DES. This study provides a methodical approach to design and to implement voltammetry experiments using meso-scale electrodes leading to reliable measurements of diffusion-reaction properties of 4-Hydroxy-TEMPO.

25 ENERGY STORAGE↗
DOE OSTI2025

Proteome-wide characterization of PTMs reveals host cell responses to viral infection and identifies putative antiviral drug targets

Post-translational modifications (PTMs) are biochemical modifications that can significantly alter protein structure, function, stability, localization, and interactions with other molecules, thereby activating or inactivating intracellular processes. A growing body of research has begun to highlight the role of PTMs, including phosphorylation, ubiquitination, acetylation, and redox modifications, during virus-host interactions. Collectively, these PTMs regulate key steps in mounting the host immune response and control critical host pathways required for productive viral replication. This has led to the conception of antiviral therapeutics that focus on controlling host protein PTMs, potentially offering pathogen-agnostic treatment options and revolutionizing our capacity to prevent virus transmission. On the other hand, viruses can hijack the host cellular PTM machinery to modify viral proteins in promoting viral replication and evading immune surveillance. PTM regulation during virus-host interactions is complex and poorly mapped, and the development of effective PTM-targeted antiviral drugs will require a more comprehensive understanding of the cellular pathways essential for virus replication. In this review, we discuss the roles of PTMs in virus infection and how technological advances in mass spectrometry-based proteomics can capture systems-level PTM changes during viral infection. Additionally, we explore how such knowledge is leveraged to identify PTM-targeted candidates for developing antiviral drugs. Looking ahead, studies focusing on the discovery and functional elucidation of PTMs, either on the host or viral proteins, will not only deepen our understanding of molecular pathology but also pave the way for developing better drugs to fight emerging viruses.

Immunology↗
DOE OSTI2020

The effect of water vapor on surface oxygen exchange kinetics of thin film (La,Sr)(Co,Fe)O 3-δ

Oxygen reduction and transport in electrochemical applications are strongly affected by the reactant gas composition, including impurities such as water. Understanding the relationship between oxygen reactivity and humidity is key for attaining stability and high efficiency of solid oxide fuel cells, which are especially attractive for transportation applications as low emission power generation devices. Both short- and long-term effects of moisture have previously been associated with use of ambient air. To better understand these effects, we study oxygen exchange kinetics at the cathode surface and the cathode/electrolyte interface using La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ (LSCF) epitaxial thin films as a model-surface system. In situ synchrotron X-ray techniques evaluate the oxygen reduction reaction (ORR) kinetics in response to environmental variables. The results suggest a clear enhancement of the ORR rate upon short term exposure of the perovskite-structured films to water. Finally, on the basis of these measurements, along with in situ X-ray characterization of Sr segregation and computational first-principles studies, we suggest a model for this increased ORR activity that may lead to further improvements by stabilizing active cathode surface configurations.

25 ENERGY STORAGE↗
DOE OSTI2022

Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks

Access to metal-organic frameworks (MOFs) with enhanced mechanical stability is key to their successful deployment in practical applications. However, the high porosity of the material often affects mechanical stability. In this article, to achieve highly porous MOFs with enhanced mechanical stability, we explored the merged-net approach where two relatively fragile frameworks were merged into a robust MOF structure. We demonstrate the effectiveness of this approach by computationally evaluating mechanical properties of sph-MOFs with varying lengths of linkers. Prominently, we pinpoint the significance of triangular rigidity on the robustness of large-pore MOFs and, subsequently, designed and synthesized a rare earth (RE)-based RE-sph-MOF-5 by the reticulation of hexanuclear RE clusters, tritopic linkers, and unprecedentedly large planar hexatopic linkers containing 19 phenyl rings. The mechanical properties of sph-MOFs were characterized and quantified using amplitude-frequency modulation (AM-FM) bimodal atomic force microscopy (AFM) analyses. Markedly, the mesoporous RE-sph-MOF-5 expresses high mechanical stability despite its large mesoporous cavities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

X-ray photoelectron spectroscopy and rotating disk electrode measurements of smooth sputtered Fe-N-C films

Electrocatalysts for the oxygen reduction reaction (ORR) based on complexes of iron and nitrogen in a carbon matrix (Fe-N-C) are a promising alternative to platinum group metal (PGM) based catalysts in polymer electrolyte membrane (PEM) fuel cells. Further improvements of Fe-N-C catalysts would benefit from model thin film studies of activity and stability of catalytic sites, but synthesis of Fe-N-C model thin films is challenging. Here we report on synthesis and characterization of Fe-N-C thin films produced by co-sputtering iron and carbon in a reactive nitrogen atmosphere onto removable glassy carbon rotating disk electrode (RDE) tips. Scanning electron microscopy (SEM) measurements indicate that the Fe-N-C films deposited at high temperature are smoother than the films annealed at high temperature. Electrocatalytic activity measured on the thin Fe-N-C films is greater for both high-temperature samples than for the room-temperature sample. From the analysis of X-ray photoelectron spectroscopy (XPS) data, exposure of the films to high temperatures results in increased graphitization of the carbon with the Fe-N-C films, and increased relative amount of graphitic and hydrogenated nitrogen species. Overall the results of this study demonstrate the feasibility of a thin film model system approach for studying active sites in PGM-free catalysts.

14 SOLAR ENERGY↗
DOE OSTI2023

Porthole die extrusion of aluminum 6063 industrial scrap by shear assisted processing and extrusion

Shear Assisted Processing and Extrusion (ShAPE) is presented as a new manufacturing technology for converting aluminum scrap directly into extruded products. In this work, a porthole die configuration is integrated within the rotating ShAPE process to extrude circular, square, trapezoidal, and two-cell trapezoidal profiles from aluminum alloy 6063 industrial scrap. This is the first time that a rotating billet has been used to impart severe plastic deformation (SPD) during extrusion of noncircular profiles. Microstructural characterization is presented for a trapezoidal profile having an average grain size of 6.7 µm in the as-extruded condition. Dimensional stability was evaluated by measuring wall thickness along the extrusion length; the thickness varied by <5%. Round tubes achieved yield strength (246.9 ± 10.4 MPa), ultimate tensile strength (270.8 ± 9.6 MPa), and uniform elongation (16.5 ± 2.4%) exceeding industry standards.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

Cobaltocenium derivatives are promising components of the anion exchange membranes due to their excellent thermal and alkaline stability under the operating conditions of a fuel cell. Here we present an efficient modeling approach of assessing the chemical stability of substituted cobaltocenium CoCp 2 + based on the computed electronic structure enhanced by machine learning techniques. Within the aqueous environment, the positive charge of the metal cation is balanced by the hydroxide anion through formation of the CoCp 2 + OH¯ complexes, whose dissociation is studied within the implicit solvent employing density functional theory. The data set of about 118 species based on 42 substituent groups characterized by a range of electron- donating (ED) and electron-withdrawing (EW) properties is constructed and analyzed. Given 12 carefully chosen chemistry-informed descriptors of the complexes and relevant fragments, the stability of the complexes is found to strongly correlate with the energies of the highest occupied and lowest unoccupied molecular orbitals, modulated by a switching function of the Hirshfeld charge. The latter is used as a measure of the electron withdrawing-donating character of the substituents. Based on this observation from the conventional regression analysis, two fully connected, feed-forward neural network (FNN) models with different unit structures, called the chemistry-informed (CINN) and the quadratic (QNN) neural networks, are developed. Both models predict the bond dissociation energies of the cobaltocenium complexes with mean relative errors less than 5.40% and average absolute errors less than 0.94 kcal/mol. The results show the potential of QNN to efficiently capture more complex relationships. Here, the concept of incorporating the domain (chemical) knowledge/insight into the neural network structure paves the way to applications of machine learning techniques with small data sets, ultimately leading to better predictive models compared to the conventional regression analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Resolving Nanoscopic and Mesoscopic Heterogeneity of Fluorinated Species in Battery Solid-Electrolyte Interphases by Cryogenic Electron Microscopy

The stability of lithium batteries is tied to the physicochemical properties of the solid-electrolyte interphase (SEI). Owing to the difficulty in characterizing this sensitive interphase, the nanoscale distribution of SEI components is poorly understood. Here, we use cryogenic scanning transmission electron microscopy (cryo-STEM) to map the spatial distribution of SEI components across the metallic Li anode. We reveal that LiF, an SEI component widely believed to play an important role in battery passivation, is absent within the compact SEI film (~15 nm); instead, LiF particles (100–400 nm) precipitate across the electrode surface. We term this larger length scale as the indirect SEI regime. On the basis of these observations, we conclude that LiF cannot be a dominant contribution to anode passivation nor does it influence Li+ transport across the compact SEI film. We refine the traditional SEI structure derived from ensemble-averaged characterizations and nuance the role of SEI components on battery performance.

25 ENERGY STORAGE↗
DOE OSTI2026

Atomic Alignment in PbS Nanocrystal Superlattices with Compact Inorganic Ligands via Reversible Oriented Attachment of Nanocrystals

Nanocrystals (NCs) serve as versatile building blocks for the creation of functional materials with NC self-assembly offering opportunities to enable novel material properties. Here, in this work, we demonstrate that PbS NCs functionalized with strongly negatively charged metal chalcogenide complex (MCC) ligands, such as Sn 2 S 6 4– and AsS 4 3– , can self-assemble into all-inorganic superlattices with both long-range superlattice translational and atomic-lattice orientational order. Structural characterizations reveal that the NCs adopt an unexpected edge-to-edge alignment, and numerical simulation clarifies that orientational order is thermodynamically stabilized by many-body ion correlations originating from the dense electrolyte. Furthermore, we show that the superlattices of Sn 2 S 6 4– -functionalized PbS NCs can be fully disassembled back into the colloidal state, which is highly unusual for orientationally attached superlattices with atomic-lattice alignment. The reversible oriented attachment of NCs, enabling their dynamic assembly and disassembly into effectively single-crystalline superstructures, offers a pathway toward designing reconfigurable materials with adaptive and controllable electronic and optoelectronic properties.

Landau-Ginzburg theory↗
DOE OSTI2024

Confining platinum clusters in indium-modified ZSM-5 zeolite to promote propane dehydrogenation

Designing highly active and stable catalytic sites is often challenging due to the complex synthesis procedure and the agglomeration of active sites during high-temperature reactions. Here, we report a facile two-step method to synthesize Pt clusters confined by In-modified ZSM-5 zeolite. In-situ characterization confirms that In is located at the extra-framework position of ZSM-5 as In + , and the Pt clusters are stabilized by the In-ZSM-5 zeolite. The resulting Pt clusters confined in In-ZSM-5 show excellent propane conversion, propylene selectivity, and catalytic stability, outperforming monometallic Pt, In, and bimetallic PtIn alloys. The incorporation of In + in ZSM-5 neutralizes Brønsted acid sites to inhibit side reactions, as well as tunes the electronic properties of Pt clusters to facilitate propane activation and propylene desorption. The strategy of combining precious metal clusters with metal cation-exchanged zeolites opens the avenue to develop stable heterogeneous catalysts for other reaction systems.

58 GEOSCIENCES↗
DOE OSTI2023

Evaluating degradation of CO 2 adsorbents in flue gas from bioenergy with carbon capture and storage

For this work, the potential degradation of CO 2 adsorbents in Bioenergy with Carbon Capture and Storage (BECCS) was investigated through direct exposure to biomass combustion flue gas. Pre- and post-exposure characterization after 6–12 hours of exposure provided valuable insight into how common adsorbents would realistically perform in a BECCS process. The stability of zeolites and robust ZIFs was confirmed, but some unanticipated degradation mechanisms of less-stable MOFs and amine-based materials were also revealed, including pore fouling and chemical poisoning. The results emphasize the need for stability evaluations of adsorbents in comprehensive flue gas mixtures and suggest relationships between sorbent structure and degradation mechanism and extent.

09 BIOMASS FUELS↗
DOE OSTI2022

Anion diffusion in two-dimensional halide perovskites

Commercialization of halide perovskites in the semiconductor industry is hindered by their short-term stability. The instability of perovskites is closely interlinked with ionic diffusion. Historically, attempts to study diffusion in 2D perovskites mostly utilized electrical characterizations, but these characterizations pose a challenge in deconvoluting the impact of device architecture, interlayers, and ionic species. In this Perspective, we focus our attention on simple optical characterizations employed in the literature to investigate halide diffusion in 2D perovskites using lateral and vertical heterostructure platforms. We review the various synthesis techniques used for fabrication of halide perovskite heterostructures and discuss the qualitative and quantitative diffusion studies performed using these platforms. We discuss the numerical methods used to validate and supplement the experimental halide diffusion kinetics. Finally, we highlight the need to conduct further research on the impact of device operating conditions, lattice structure, and vacancy concentration on halide diffusion. Through this Perspective, we aim to emphasize the need of developing a comprehensive understanding of halide diffusion in perovskites for their successful deployment in optoelectronics.

36 MATERIALS SCIENCE↗