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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Advancements in Constitutive Model Calibration: Leveraging the Power of Full‐Field DIC Measurements and In Situ Load Path Selection for Reliable Parameter Inference

Accurate material characterization and model calibration are essential for computationally supported high-consequence engineering decisions. Historically, characterization and calibration methods (1) use simplified test specimen geometries and global data, (2) cannot guarantee that sufficient characterization data are collected for a specific model of interest, (3) use deterministic methods that provide best-fit parameter values with no uncertainty quantification, and (4) are sequential, inflexible, and time-consuming. This work brings together several recent advancements into an improved workflow called interlaced characterization and calibration (ICC) that advances the state-of-the-art in constitutive model calibration. The ICC paradigm (1) employs tools to efficiently use full-field data to calibrate high-fidelity material models, (2) aligns the data needed with the data collected by adopting an optimal experimental design protocol, (3) quantifies parameter uncertainty through Bayesian inference and (4) incorporates these advancements into a quasi real-time feedback loop. The ICC framework is demonstrated here on the calibration of a material model using simulated full-field data for an aluminium cruciform specimen being deformed biaxially. The cruciform is actively driven through the myopically preferred load path using Bayesian optimal experimental design, which selects load steps that yield the maximum expected information gain (EIG). Principal component analysis (PCA) is performed on the model predictions of full-field displacements, and fast surrogate models are built to approximate the input-output relationships of the expensive finite element model. Furthermore, the tools developed and demonstrated here show that high-fidelity constitutive models can be efficiently and reliably calibrated with quantified uncertainty, thus supporting credible decision-making and potentially increasing the agility of solid mechanics modelling by enabling utilization of computational simulations at earlier stages of the design cycle.

Bayesian optimal experimental design↗
DOE OSTI2026

$\mathscr{PT}$ symmetry enforced twin exchange as the origin of chirality-induced spin selectivity

Chiral molecules, ubiquitous in chemistry and biology, can differentiate electrons by their spin, a phenomenon known as chirality-induced spin selectivity (CISS). Despite its robustness and technological relevance, CISS has resisted conventional explanation: Spin-orbit coupling (SOC) models cannot fully account for the observed magnitude, room-temperature persistence, or equilibrium signatures. Here, we argue that structural chirality enforces a twin-pair exchange mechanism via the indistinguishability principle, which intrinsically couples spin and spatial degrees of freedom such that wave functions cannot be factorized into spin and spatial components. We derive an effective Hamiltonian that describes both transport and equilibrium CISS phenomena and is non-Hermitian. However, the inherent pseudo-Hermiticity, with $\mathscr{PT}$ symmetry as a special case, ensures real eigenvalues and thermodynamic consistency. We demonstrate that our framework is a step toward resolving long-standing anomalies of CISS. It situates CISS alongside equilibrium symmetry-breaking phenomena such as ferromagnetism and superconductivity, with implications for spintronics, catalysis, and the origins of biological homochirality.

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

Ultrafast Inverse Chirality-Induced Spin Selectivity Observed by THz Emission

Chirality-induced spin selectivity (CISS) phenomena arise from an interplay among structural chirality, electron spin orientation, and charge current. Steady-state observations such as magnetoresistance offer little insight into the timescales that govern the spin-charge interconversion and often conflate interfacial and bulk phenomena. By contrast, inverse CISS involves the conversion of spin to a charge current. Using terahertz (THz) emission spectroscopy, we directly measured an ultrafast charge current due to inverse CISS with picosecond time resolution. Polarity and polarization analysis of the THz emission map the induced charge current direction upon spin injection. We found that a charge current is generated along the spin orientation that changes direction with stereochemical configuration. These observations directly demonstrate the inherent coupling between spin and charge currents in chiral systems, offering key insights into their fundamental dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Chirality-Induced Spin Selectivity in Hybrid Organic-Inorganic Perovskite Semiconductors

The movement of charges through a chiral medium results in a spin-polarized charge current. This phenomenon, known as the chirality-induced spin selectivity (CISS) effect, enables control over spin populations without the need for magnetic components and operates at room temperature. CISS has been discovered in a range of chiral media and most prominently studied in chiral organic molecular species. Chiral hybrid organic-inorganic perovskite semiconductors combine the unique and functional aspects of inorganic semiconductors with chiral molecules. The inorganic component borrows the homochirality of the organic component to yield a unique family of highly tunable chiral semiconductors, where the enantiomeric purity is defined by the organic component. Semiconductors already form the backbone of modern-day technologies. Adding chirality and control over spin through CISS provides new avenues for creative technological development. This review is intended to be an introduction to these unique systems and the demonstrations of CISS and spin control.

14 SOLAR ENERGY↗
DOE OSTI2026

Development of Composite Photocatalyst Materials that are Highly Selective for Solar Hydrogen Production and their Evaluation in Z-Scheme Reactor Designs

The key technology gap preventing a vertically stacked dual-bed particle suspension reactor from achieving the DOE MYRD&D ultimate cost target for H 2 production remains the lack of materials in particle form factor that exhibit ≥10% solar-to-H 2 energy conversion (STH) efficiency as a suspension. Therefore, our project goals centered around strategies to increase the STH efficiency by enhancing photophysical properties of perovskite oxide particles including increased visible-light absorption, increased selectivity for electrocatalysis of the H 2 evolution reaction (HER) and the O 2 evolution reaction (OER) through development of ultrathin oxide coatings, correlating composition and structure to function, and improving understanding of multiscale transport and kinetic processes.

08 HYDROGEN↗
DOE OSTI2024

Propulsion Electrification Architecture Selection Process and Cost of Carbon Abatement Analysis for Heavy-Duty Off-Road Material Handler

The heavy-duty off-road industry continues to expand efforts to reduce fuel consumption and CO 2 e (carbon dioxide equivalent) emissions. Many manufacturers are pursuing electrification to decrease fuel consumption and emissions. Future policies will likely require electrification for CO2e savings, as seen in light-duty on-road vehicles. Electrified architectures vary widely in the heavy-duty off-road space, with parallel hybrids in some applications and series hybrids in others. The diverse applications for different types of equipment mean different electrified configurations are required. Companies must also determine the value in pursuing electrified architectures; this work analyzes a range of electrified architectures, from micro hybrids to parallel hybrids to series hybrids to a BEV, looking at the total cost, total CO 2 e, and cost per CO 2 e (cost of carbon abatement, or cost of carbon reduction) using data for the year 2021. This study is focused on a heavy-duty off-road material handler, the Pettibone Cary-Lift 204i. This machine’s specialty application, including events like unloading large oil pipes from a railcar, requires a unique electrified architecture that suits its specific needs. However, the results from this study may be extrapolated to similar machinery to inform fuel savings options across the heavy-duty off-road industry. In this study, a unique electrified architecture is determined for the Cary-Lift. This architecture is informed by multiple rounds of a Pugh matrix decision analysis to select a shortened list of desirable electrified architectures. The shortened list is modeled and simulated to determine CO 2 e, cost, and cost per CO 2 e. A final architecture is determined as a plug-in series hybrid that reduces fuel consumption by 65%, targeting the large fuel and CO 2 e savings that are likely to be required for the future of the heavy-duty off-road industry.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Revisiting the Impact of Anion Selection on Sulfur Redox Reaction Kinetics for High Sulfur Loading Lithium–Sulfur Batteries

Lithium bis(trifluoromethane)sulfonimide (LiTFSI) is widely used in lithium–sulfur (Li–S) battery electrolytes due to its stability with lithium polysulfides (LiPSs) and moderate compatibility with lithium metal anodes. However, LiTFSI presents environmental concerns due to its association with per- and polyfluoroalkyl substances (PFAS), which are environmentally persistent and potentially toxic, raises sustainability concerns. This research also reveals that LiTFSI limits sulfur redox reactions (SRRs), making it less effective than other lithium salts. Additionally, some salts previously considered incompatible with Li-S systems due to their reactivity with LiPSs are demonstrated to perform effectively. For the first time, a protective, porous cathode electrolyte interphase (CEI) formed in situ through reactions between salt anions and LiPS is reported. The cells delivered a high specific capacity of 1230.8 mAh g −1 at 0.05 C with a sulfur loading of ≈6 mg cm −2 , limited lithium anode, maintaining a capacity retention of 76.2% after 100 cycles at 0.1 C. Under harsh conditions, such as high sulfur loading, lean electrolyte conditions (3 µL mg −1 ), and in anode-free cells, the cells continued to deliver outstanding capacity. This work provides valuable guidelines for understanding and selecting lithium salts to advance electrolyte design for Li–S batteries.

high loading batteries↗
DOE OSTI2025

Crossing the Oxo‐Peroxo Wall for Selective Electrochemical Epoxidation

Electrochemical oxidation in water requires the formation of reactive oxygen species to be able to oxidize unsaturated hydrocarbons to epoxides, aldehydes, and ketones. These reactions, broadly classified as alternative oxidation reactions (AOR), directly compete with the prevalent oxygen evolution reaction (OER). In molecular catalysis, the Oxo-Wall dictates a transition from a stable oxo intermediate (OER active) to a meta-stable metal-oxo (OER inactive) generally occurs. In this work on heterogeneous catalysis, the same Oxo-Wall applies, however, a meta-stable oxo preferentially coordinates with lattice oxygen to form a more stable surface peroxo intermediate. A universal free energy onset of this process is identified at 3.39 eV under electrochemical activation in water and show that it is completely decoupled from the OER oxo species. Such decoupling gives rise to a new region of oxygen reactivity relevant for AOR where a selective oxidation of the unsaturated C-C bonds is predicted to occur instead of OER. A distinct AOR overpotential volcano is constructed and identify recently reported electrocatalysts, including palladium-platinum for propylene epoxidation and silver-nickel for ethylene epoxidation, along with others such as TiO 2 and CuO. Broader implications and limitations of electrochemical AOR are discussed, highlighting their potential to enable electrochemically enhanced thermal catalysis.

Electrocatalysis↗
DOE OSTI2025

BRE‐X Emissions Database for End‐of‐Life Scenarios of Selective Building Construction Materials to Enable Circular Economy in Construction

In the United States, construction and demolition debris predominately end up in landfills with minimal end‐of‐life Re‐X (recover, recycle, reuse, etc.) scenarios, resulting in large environmental impacts and lost opportunities for material recovery. Except for concrete and metals, which seem to have a few well‐defined end‐of‐life pathways, there seems to be a lack of well‐documented end‐of‐life scenarios for other construction materials, let alone their emissions data. Hence, there is a need for documented end‐of‐life Re‐X scenarios and end‐of‐life data of more building materials to motivate widespread use of Re‐X strategies in building design. This paper outlines the efforts of the National Renewable Energy Laboratory, Carbon Leadership Forum, Building Transparency, and Skidmore, Owings & Merrill to (a) create an open‐access BRE‐X (Building Re‐X) end‐of‐life emissions database consisting of greenhouse gas emissions data associated with various end‐of‐life scenarios for a select list of high‐impact building construction materials, and (b) integrate the BRE‐X end‐of‐life emissions database with CAD/BIM/LCA tools for evaluating various end‐of‐life scenarios. The paper also presents a few existing life cycle inventory databases that contain sparse amounts of end‐of‐life data for a few construction materials and their limitations in terms of scaling and data consolidation. Finally, a sample of how the collected data can be ingested into whole‐building LCA tools using open data formats and a public access link to the BRE‐X end‐of‐life emissions database is also included.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multi‐Stage Optimization of Pore Size and Shape in Pore‐Space‐Partitioned Metal–Organic Frameworks for Highly Selective and Sensitive Benzene Capture

Abstract Compared to exploratory development of new structure types, pushing the limits of isoreticular synthesis on a high‐performance MOF platform may have higher probability of achieving targeted properties. Multi‐modular MOF platforms could offer even more opportunities by expanding the scope of isoreticular chemistry. However, navigating isoreticular chemistry towards best properties on a multi‐modular platform is challenging due to multiple interconnected pathways. Here on the multi‐modular pacs (partitioned acs) platform, we demonstrate accessibility to a new regime of pore geometry using two independently adjustable modules (framework‐forming module 1 and pore‐partitioning module 2). A series of new pacs materials have been made. Benzene/cyclohexane selectivity is tuned, progressively, from 4.5 to 15.6 to 195.4 and to 482.5 by pushing the boundary of the pacs platform towards the smallest modules known so far. The exceptional stability of these materials in retaining both porosity and single crystallinity enables single‐crystal diffraction studies of different crystal forms (as‐synthesized, activated, guest‐loaded) that help reveal the mechanistic aspects of adsorption in pacs materials.

Chen, Yichong↗
DOE OSTI2025

Isoreticular Tolerance and Phase Selection in the Synthesis of Multi‐Module Metal–Organic Frameworks for Gas Separation and Electrocatalytic OER

Abstract Although metal–organic frameworks are coordination‐driven assemblies, the structural prediction and design using metal‐ligand interactions can be unreliable due to other competing interactions. Leveraging non‐coordination interactions to develop porous assemblies could enable new materials and applications. Here, we use a multi‐module MOF system to explore important and pervasive impact of ligand‐ligand interactions on metal‐ligand as well as ligand‐ligand co‐assembly process. It is found that ligand‐ligand interactions play critical roles on the scope or breakdown of isoreticular chemistry. With cooperative di‐ and tri‐topic ligands, a family of Ni‐MOFs has been synthesized in various structure types including partitioned MIL‐88‐acs ( pacs ), interrupted pacs (i‐ pacs ), and UMCM‐1‐muo. A new type of isoreticular chemistry on the muo platform is established between two drastically different chemical systems. The gas sorption and electrocatalytic studies were performed that reveal excellent performance such as high C 2 H 2 /CO 2 selectivity of 21.8 and high C 2 H 2 uptake capacity of 114.5 cm 3 /g at 298 K and 1 bar.

Xiao, Yuchen [Department of Chemistry University o↗
DOE OSTI2026

Selective Electrochemical End‐Group Removal Enhances Polymer Thermal Stability

Here we introduce an electrochemical strategy for the selective and quantitative removal of thiocarbonylthio end groups from polymers prepared by reversible addition–fragmentation chain transfer (RAFT) or photoiniferter polymerization. Our results indicate that applying a cathodic potential in an undivided cell promotes reductive cleavage of the thiocarbonylthio moiety, generating terminal polymer radicals that are efficiently capped with hydrogen atoms in the presence of benign donors. This transformation proceeds cleanly across diverse polymer backbones and end-group chemistries, including trithiocarbonates and dithiobenzoates, without chain coupling or degradation. Moreover, the applied potential can be tuned to enable chemoselective end-group removal in mixed-polymer systems, a level of control inaccessible by thermal, photochemical, or nucleophilic strategies. Beyond delivering colorless and optically transparent materials, electrochemical end-group removal significantly enhances polymer stability. Poly(methyl methacrylate) subjected to electrochemical end-group removal exhibited a T 95 of 342 °C, exceeding the stabilities of analogous polymers with end groups removed by aminolysis (T 95 = 260 °C) or radical-based methods (T 95 = 299 °C). These findings demonstrate redox-directed post-polymerization modification as a tool for designing robust, transparent, and thermally stable macromolecules and establish electrochemistry as a platform strategy in polymer synthesis and processing.

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

Multi–Stage Optimization of Pore Size and Shape in Pore–Space–Partitioned Metal–Organic Frameworks for Highly Selective and Sensitive Benzene Capture

Compared to exploratory development of new structure types, pushing the limits of isoreticular synthesis on a high-performance MOF platform may have higher probability of achieving targeted properties. Multi-modular MOF platforms could offer even more opportunities by expanding the scope of isoreticular chemistry. However, navigating isoreticular chemistry towards best properties on a multi-modular platform is challenging due to multiple interconnected pathways. Here on the multi-modular pacs (partitioned acs) platform, we demonstrate accessibility to a new regime of pore geometry using two independently adjustable modules (framework-forming module 1 and pore-partitioning module 2). A series of new pacs materials have been made. Benzene/cyclohexane selectivity is tuned, progressively, from 4.5 to 15.6 to 195.4 and to 482.5 by pushing the boundary of the pacs platform towards the smallest modules known so far. The exceptional stability of these materials in retaining both porosity and single crystallinity enables single-crystal diffraction studies of different crystal forms (as-synthesized, activated, guest-loaded) that help reveal the mechanistic aspects of adsorption in pacs materials.

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

Isoreticular Tolerance and Phase Selection in the Synthesis of Multi‐Module Metal–Organic Frameworks for Gas Separation and Electrocatalytic OER

Abstract Although metal–organic frameworks are coordination‐driven assemblies, the structural prediction and design using metal‐ligand interactions can be unreliable due to other competing interactions. Leveraging non‐coordination interactions to develop porous assemblies could enable new materials and applications. Here, we use a multi‐module MOF system to explore important and pervasive impact of ligand‐ligand interactions on metal‐ligand as well as ligand‐ligand co‐assembly process. It is found that ligand‐ligand interactions play critical roles on the scope or breakdown of isoreticular chemistry. With cooperative di‐ and tri‐topic ligands, a family of Ni‐MOFs has been synthesized in various structure types including partitioned MIL‐88‐acs ( pacs ), interrupted pacs (i‐ pacs ), and UMCM‐1‐muo. A new type of isoreticular chemistry on the muo platform is established between two drastically different chemical systems. The gas sorption and electrocatalytic studies were performed that reveal excellent performance such as high C 2 H 2 /CO 2 selectivity of 21.8 and high C 2 H 2 uptake capacity of 114.5 cm 3 /g at 298 K and 1 bar.

Xiao, Yuchen [Department of Chemistry University o↗
DOE OSTI2025

A Phenazine‐Based Two‐Dimensional Covalent Organic Framework for Photochemical CO 2 Reduction with Increased Selectivity for Two‐Carbon Products

Abstract The reduction of carbon dioxide (CO₂) into valuable products will contribute to sustainable carbon use. Here we report the photocatalytic reduction of CO₂ to carbon monoxide, formate, and oxalate ions using a redox‐active phenazine‐based 2D covalent organic framework (Phen‐COF) and its phenazine monomer. Under similar irradiation conditions,Phen‐COFproduced 2.9 times more CO, 11 times more formate, and 13 times more oxalate compared to equimolar amounts of the monomeric phenazine, demonstrating that the COF architecture enhances catalytic performance (TOF COF : 10 −7 s −1 CO, 10 −8 s −1 formate, and 10 −11 s −1 oxalate). Structural analysis, including X‐ray diffraction and N₂ porosimetry, confirmed the COF's long‐range order and porosity. Mechanistic studies suggest a sequential formate‐to‐oxalate pathway, with CO and formate acting as intermediates. These results demonstrate the potential of the COF architecture to improve the performance of metal‐free, redox‐active aromatic systems such as phenazines to facilitate efficient and selective CO₂ conversion under mild conditions.

Chemistry↗
DOE OSTI2024

Material selection and manufacturing for high‐temperature heat exchangers: Review of state‐of‐the‐art development, opportunities, and challenges

Abstract Many energy systems demand heat transfer at high temperatures to keep up with high demand for power, so high‐temperature material that can perform and last under these harsh conditions is needed for heat exchangers. The engineering requirements for these high‐temperature heat exchanger material call for high thermal conductivity, high resistance to fracture, high resistance to creep deformation, environmental stability in environments associated with the application, and high modulus of elasticity while maintaining low cost to make and maintain. Naturally, ceramics are a good solution for this endeavor. In the past, high‐temperature heat exchangers made from ceramics have been used. We provide examples of ceramics in relevant heat exchange applications and provide motivation where additive manufacturing (AM) can improve efficiency. AM for the relevant material is under development, and we provide insight on the AM of ceramic materials and examples of AM heat exchangers keeping cost in mind. The motivation of the review paper is to provide a framework for material and manufacturing selection for high‐temperature heat exchangers for AM to keep up with the demand for better efficiency, better material, better manufacturing, and cost moving forward with AM technology in high‐temperature ceramic heat exchangers.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Selective Covalent Basal Plane Modification as a Probe of Hydroxide Ion Conduction Pathways in Magnesium Aluminum Layered Double Hydroxides

Understanding ionic conduction in layered double hydroxides (LDHs) is a crucial step towards utilizing them as solid, hydroxide ion‐conducting electrolytes in energy conversion applications. We selectively modified the interlayer and external surfaces of MgAl LDHs with tris(hydroxymethyl)aminomethane (TRIS) ligands. By adjusting the concentration of the TRIS surface modifier, the LDH basal plane surfaces could be functionalized everywhere (internally and externally) or only externally. External modification resulted in loss of OH‐conductivity compared to pristine LDHs, confirming that external platelet surfaces are the primary ion conduction pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗