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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Kinetics of photogenerated carbon dangling bonds in organic photovoltaic thin Films: An EPR study

Here, we report an investigation of the early kinetics of photogenerated carbon dangling bond (CDB) formation and annealing in organic photovoltaic bulk heterojunction (BHJ) thin film blends under oxygen- and moisture-free conditions, using X-band electron paramagnetic resonance (EPR) spectroscopy. The study focuses on donor:acceptor BHJ blends of PCE12:PCBM and PCE12:ITIC films, where PCE12 is PBDB-T. The time evolution of CDBs in such drop-cast BHJ films irradiated at 300 nm is monitored. The early kinetics of CDB formation, critical for understanding OPV degradation mechanisms, is studied. Theoretical analysis of the defect growth mechanism suggests a monomolecular defect creation model where the defect count follows a power-law t β with irradiation time t, where β ∼ 0.55–0.58, in excellent agreement with the theoretically expected value of β = 1/2. This model is compatible with CDB formation by the holes in donor sites adjacent to acceptors, likely assisted by energy released from quenching of nearby excitons by the holes, elucidating the physical mechanism underlying CDB formation. This is significant for designing improved materials, which mitigate defect creation, and consequently advancing the development of stable OPV systems.

42 ENGINEERING↗
DOE OSTI2026

Ion Transport in Charged Membranes: Linking Electric-Field-Driven Mechanisms to Pore Size via Perturbation Analysis

Ion-exchange membranes are a critical component in electrochemical systems. Nevertheless, the understanding and modeling of ion transport within these porous structures have been limited by particular complexity reductions, either ignoring the dimensionality of their porous network architecture or imposing geometric assumptions (i.e., overlapping double layers). Before addressing this morphology-transport gap, a framework that relates the driving forces of transport to the geometry of a single pore is required. In this work, our modeling domain consists of a two-dimensional single pore with charged walls, connecting two identical electrolyte reservoirs. Using the Poisson-Nernst-Planck equations and regular perturbation theory, we decouple the electric fields and analyze the driving forces of ion transport, specifically electromigration and induced electroosmosis within the pore. These processes are described as analytical functions of the interaction aspect ratio, ?, defined as the ratio of the pore radius to the Debye length. Using this parameter, our study (i) describes the interplay between electromigrative and electroosmotic mechanisms that set ionic conductivity, (ii) identifies a dimensionless group of intrinsic electrolyte properties that indicates the predominant driving force, and (iii) provides a qualitative, confinement-dependent perspective on selectivity in ion-conducting membranes.

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

Practical Considerations for Understanding Surface Reaction Mechanisms Involved in Heterogeneous Catalysis

Acquiring useful knowledge about the active site(s) of a catalyst, nature of reactant–catalyst interactions, nature of reactive intermediates, rate-determining step, reaction rate orders that affect various process parameters, and reaction mechanism as a whole is exceedingly challenging. This is especially true in the case of heterogeneous catalysts due to the complexity of the nature of surface active sites and their nonstatic behavior. Here, we present our perspective on differentiating between various surface reaction mechanisms in light of pioneering studies by leaders in the field, with the aim of clarifying some of the confusion associated with these complex mechanisms, especially the Eley–Rideal mechanism. Using bibliometric analysis, we identify and discuss the following four reactions that most commonly invoke the Eley– Rideal mechanism: H 2 activation, CO oxidation, esterification of alcohols by acids, and selective catalytic reduction (SCR) of NO x with NH 3 . Our analysis of studies utilizing well-suited experimental and computational methodologies for differentiating surface reaction mechanisms suggests that the above-mentioned four reactions do not occur via the Eley–Rideal mechanism. Instead, each reaction occurs via the Langmuir–Hinshelwood mechanism with nonidealities present. Lastly, we highlight practical considerations regarding select experimental (characterization methods and differential kinetics) and computational modeling that we believe can provide useful insights to accurately discern between the various possible reaction mechanisms in heterogeneous catalysis.

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

Mechanical Properties and Interfacial Bonding of Overmolded Polymer Composite Lattice Structures

This study investigates the mechanical properties and interfacial bonding of Polyamide 12 filled with Glass Fiber (PA12/GF) lattice structures overmolded with Nylon 66 (PA66) and Thermoplastic Polyurethane (TPU). The PA12/GF lattices, designed in Gyroid, Isotruss, and Octahedral geometries, were produced using the Selective Laser Sintering (SLS) technique. The thermal characteristics of both the lattice and overmolding materials were analyzed using Differential Scanning Calorimetry (DSC) and Thermogravimetric Analysis (TGA). The mechanical performance and interfacial bonding were evaluated through mechanical testing and microstructural analysis. The results indicate that overmolding improved flexural strength and impact resistance of the PA12/GF lattices. For instance, the plain PA12/GF Isotruss lattice exhibited a flexural strength of 15.5 MPa. By overmolding it with TPU the flexural strength increased by up to 137%, while PA66-overmolding resulted in an increase of 371%, achieving a flexural strength of 73 MPa. In terms of impact resistance, TPU-overmolding improved performance significantly, with an increase of 1800% (Gyroid) compared to the plain lattice. Microstructural analysis revealed good adhesion at the interface, especially when both the lattice and overmolding materials were thoroughly dried prior to the overmolding process to minimize interfacial porosity. This study highlights the potential of using overmolding to enhance lattice structures performance, offering lightweight and cost-efficient solutions for automotive applications.

Talabi, Isaac [ORNL] (ORCID:0000000340215594)↗
DOE OSTI2025

LeaPP: Learning Pathways to Polymorphs through Machine Learning Analysis of Atomic Trajectories

Understanding the mechanisms underlying crystal nucleation and growth is crucial for many technological applications. Due to the short length and time scales involved, crystal nucleation is often studied using molecular simulations. Most existing approaches to extract the nucleation mechanism from simulations focus on the analysis of static snapshots of the configurations, potentially overlooking subtle local fluctuations and the history of the particles involved in the formation of solid nuclei. Here, in this work, we propose a novel methodology called LeaPP that categorizes nucleation trajectories based on the temporal information of their constituent particles. We leverage the time evolution of the local environment of the crystallizing particles to encapsulate the relationship between the structure and dynamics and distinguish between different evolving particle paths. Identification of the distinct particle paths further enables characterizing the nucleation trajectories into different pathways. Collectively, LeaPP provides a more nuanced understanding of nucleation through an unsupervised approach with lesser dependence on traditional order parameters. Furthermore, the pathways identified by LeaPP are predictive of the resulting polymorph. We demonstrate LeaPP on three different systems─Lennard-Jones-like particles, Ni 3 Al, and water on surfaces. The general methodology underlying LeaPP─considering the time evolution of the building blocks─applies to a wide range of self-assembly problems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Examining experimental nitrogen-based emissions trends from ammonia/diesel and ammonia/hydrogen/diesel combustion

Ammonia has garnered interest as an alternative fuel for power sectors with heavy payload and distance requirements, such as shipping. In this study, ammonia was used in a dual-fuel compression-ignition combustion strategy to overcome some of its technical barriers, using a diesel pilot to ignite a premixed mixture of ammonia and air. Mixtures of premixed ammonia and hydrogen were also explored to evaluate whether the inclusion of hydrogen improves nitrogen-based emissions from the combustion process. A single-cylinder version of a Cummins ISB 6.7 L engine platform was used to experimentally study these effects at various global air/fuel ratios and hydrogen energy fractions. Hydrogen inclusion produced pronounced NOx and N2O emissions, while inclusion of trapped residuals increased N2O but reduced NOx. The two most recent and relevant mechanisms available in the literature—those from Xu and Zhang-Ren-Kokjohn—were used in a chemical kinetics analysis to examine the observed differences in the NOx trends from two dual-fuel ammonia/diesel datasets: (1) in which a portion of the premixed ammonia was substituted with hydrogen and (2) in which the effect of hot trapped residuals was evaluated with only ammonia/air premixed mixtures. The analysis with both mechanisms showed agreement with experimental trends; however, contributions from thermal vs. fuel-borne NOx pathways showed disagreement. A reaction pathway analysis showed that the HNO to NO pathway was the key to NO formation in the mixture.

Tyrewala, Daanish [ORNL] (ORCID:0000000208599324)↗
DOE OSTI2025

Enabling Industrial Re-Use of Large-Format Additive Manufacturing Molding and Tooling

Large-format additive manufacturing (LFAM) is an enabling manufacturing technology capable of producing large parts with highly complex geometries for a wide variety of applications, including automotive, infrastructure/construction, and aerospace mold and tooling. In the past decade, the LFAM industry has seen widespread use of bio-based, glass, and/or carbon fiber reinforced thermoplastic composites which, when printed, serve as a lower-cost alternative to metallic parts. One of the highest-volume materials utilized by the industry is carbon fiber (CF)-filled polycarbonate (PC), which in out-of-autoclave applications can achieve comparable mechanical performance to metal at a significantly lower cost. Previous work has shown that if this material is recovered at various points throughout the manufacturing process for both the lab and pilot scale, it can be mechanically recycled with minimal impacts on the functional performance and printability of the material while significantly reducing the feedstock costs. End-of-life (EOL) CF-PC components were processed through industrial shredding, melt compounding, and LFAM equipment, followed by evaluation of the second-life material properties. Experimental assessments included quantitative analysis of fiber length attrition, polymer molecular weight degradation using gel permeation chromatography (GPC), density changes via pycnometry, thermal performance using dynamic mechanical analysis (DMA), and mechanical performance (tensile properties) in both the X- and Z-directions. Results demonstrated a 24.6% reduction in average fiber length compared to virgin prints, accompanied by a 21% decrease in X-direction tensile strength and a 39% reduction in tensile modulus. Despite these reductions, Z-direction tensile modulus improved by 4%, density increased by 6.8%, and heat deflection temperature (HDT) under high stress retained over 97% of its original value. These findings underscore the potential for integrating mechanically recycled CF-PC into industrial LFAM applications while highlighting the need for technological innovations to mitigate fiber degradation and enhance material performance for broader adoption. This critical step toward circular material practices in LFAM offers a pathway to reducing feedstock costs and environmental impact while maintaining functional performance in industrial applications.

additive manufacturing↗
DOE OSTI2025

MURR LEU structural and thermal hydraulics analyses: Part I – Preliminary irradiation thermo-mechanical behavior

The University of Missouri Research Reactor (MURR) is expected to be converted from highly enriched uranium (HEU, ≥ 20 wt% U-235) U-Al x dispersion fuel to low-enriched uranium (LEU, < 20 wt% U-235) with U-10Mo monolithic fuel. This work introduces high-fidelity irradiation thermo–mechanical (T-M) analysis of the MURR LEU focusing on changes in coolant channel gap thickness. Three-dimensional (3D) finite element (FE) models were developed to simulate the irradiation T-M behavior of the MURR LEU element with all 23 curved fuel plates, the two side plates, and the combs. It was shown that channel gap thickness changes were influenced not only by plate thickness variations due to fuel swelling and creep but also by the radial displacement of consecutive MURR LEU plates. Modeling the fuel element assembly captured side plate displacements, which were shown to reduce radial fuel plate displacements towards the convex side. The maximum local radial displacement in the element was predicted at the end of life (EOL) as 23.7 mil (602.0 µm) on the lateral centerline of plate 23 towards the convex side. The maximum stripe-averaged reduction in channel gap thickness, particularly relevant for thermal hydraulics (TH) safety analysis, was calculated as 15.9 mil (403.9 µm) in single-side heated channel 24 (the outermost channel). These results account for the thermal resistance from the oxide build-up on cladding surfaces which was shown to be up to 0.82 mil (20.8 µm) thick. It was demonstrated that accounting for oxide layer thermal resistance led to a 10 °C higher peak fuel temperature and a 4.4 mil (111.8 µm) greater maximum local radial displacement. The impact of the calculated channel gap thickness changes on the MURR LEU TH safety analysis is evaluated in Part II.

Irradiation thermo-mechanical analysis↗
DOE OSTI2025

Direct sensitivity analysis on the parameterization of crystal plasticity models

Various methods for calibrating crystal plasticity finite element (CPFE) models lead to non-unique input parameter values, which subsequently introduce uncertainty in the predicted mechanical response. Sensitivity analysis (SA) conducted on crystal plasticity models is used to identify how variability in these parameters contribute to output uncertainty. Traditional SA on CPFE parameters uses simplified surrogate models to save computational time. However, the accuracy of the surrogate models depends on the quantity of training data used, and any modeling error can propagate into the SA results, potentially affecting their reliability. In this work, the elementary effects test (EET) method, a global SA technique using direct CPFE simulations was employed, and the results obtained were compared with the First Order Second Moment (FOSM) method. ExaConstit, an open-source GPU-enabled CPFE code, was used to perform the simulations and direct SA. The EET method was accurately able to capture the non-linear effects of all the input parameters on the output and is a valuable approach for reliably attributing parameter sensitivities in CPFE models. Based on the results, efficient strategies to perform future parameter calibration and SA are discussed. Additionally, the SA trends observed in different single crystal orientations closely mirrored the activity of the slip systems.

Elementary Effects Test↗
DOE OSTI2025

Analysis Background & Noise in Stretched Wire Alignment Technique Measurements

The Stretched-Wire Alignment Technique (SWAT) is one method of magnet alignment for linear induction accelerators. The applications of SWAT have been implemented for aligning solenoid magnets on the Scorpius linear induction accelerator which will be sited at the Nevada National Security Site and the Flash X-Ray (FXR) linear induction accelerator at Lawrence Livermore National Laboratory’s Contained Firing Facility. This article describes both systematic (repeatable) and random sources of background and noise as well as practical ways to eliminate or reduce them to acceptable levels. Systematic sources include reflections from wire ends, rapid sag due to ohmic heating of the wire, magnetic materials, and shot rate. Random sources include air currents, vibration of nearby equipment, mechanical stability of test equipment, and the instruments used to measure the wire motion. Mitigations include curve fitting and adaptive noise signal cancellation, and mechanical damping. Finite Element Analysis (FEA) was used to identify and resolve a repeatable wire vibration frequency interfering with the signal resolution. Two stretched wire alignment technique set ups from Sandia National Labs and Lawrence Livermore National Lab have shown background noise sources and ways of mitigating them by either analysis methods or change of mechanical configuration. Conclusions that were drawn included the severe sensitivity of the deflection to even small external interferences of the SWAT wire such that it requires attention to detail in mechanical set up and analysis.

Linear Inductive Accelerator↗
DOE OSTI2025

Evaluating design safety margins in the American Society of Mechanical Engineers graphite core components design-by-analysis assessments

Graphite is an important material being used for core components in next-generation high-temperature gas-cooled nuclear reactors. The selection of graphite grade for a specific Designer is a complex task, dependent on reactor conditions, component functionality, and required reliability. The American Society of Mechanical Engineers (ASME) provides two semi-probabilistic design-by-analysis assessments to evaluate graphite core components against design reliability targets. The simplified assessment uses a 2-parameter Weibull distribution to describe the graphite grade’s tensile-strength distribution to establish component stress limits. The full assessment uses the 3-parameter Weibull distribution and a modified Weakest-Link Theory approach to calculate a component design probability of failure. The paper defines recommended assessment rules, which are the as-written simplified assessment and the full assessment with parameter lower bounds, the modulus update with threshold reduction, and the 2027 grouping rules. Code rules are applied to three grades: 2114, IG-110, and NBG-18. The baseline margin calculation is developed using the experimental tensile dogbone specimen. Percent margin is defined as the percent reduction in the median experimental load to obtain the allowable load per ASME assessments. Under the recommended rules, the SRC–1 margin in the simplified assessment ranged from 40.2 % to 52.7 % among the grades in this study and from 36.1 % to 49.8 % in the full assessment. The full assessment only decreases the margins by 2.5–4.5 % for the SRC-1 components and 0–1.5 % for the SRC-2 components for this baseline case. Margin is inversely related to material median strength (i.e., the strongest grade, 2114, has the lowest margin).

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

A thermodynamic perspective on electrode poisoning in solid oxide fuel cells

A critical challenge to the commercialization of clean and high-efficiency solid oxide fuel cell (SOFC) technology is the insufficient stack lifespan caused by a variety of degradation mechanisms, which are associated with cell components and chemical feedstocks. Cell components related degradation refers to thermal/chemical/electrochemical deterioration of cell materials under operating conditions, whereas the latter regards impurities in feedstocks of oxidant (air) and reductant (fuel). This article provides a thermodynamic perspective on the understanding of the impurities-induced degradation mechanisms in SOFCs. The discussion focuses on using thermodynamic analysis to elucidate poisoning mechanisms in cathodes by impurity species such as Cr, CO 2 , H 2 O, and SO 2 and in the anode by species such as S (or H 2 S), SiO 2 , and P 2 (or PH 3 ). The author hopes the presented fundamental insights can provide a theoretical foundation for searching for better technical solutions to address the critical degradation challenges.

25 ENERGY STORAGE↗
DOE OSTI2025

Field‐Relevant Degradation Mechanisms in Metal Halide Perovskite Modules

Field testing, failure analysis, and understanding of degradation mechanisms are essential to advancing metal halide perovskite (MHP) photovoltaic (PV) technology toward commercialization. Here, we present performance data from up to 1 year of outdoor testing of MHP modules in Golden, Colorado. The module encapsulation architecture and encapsulant materials have a significant impact on module reliability, with modules containing a polyolefin elastomer (POE) in addition to a desiccated polyisobutylene (PIB) edge seal outlasting modules with only a PIB edge seal or PIB blanket. Nondestructive and destructive characterization of the field-tested modules points to module scribes and interfaces as areas of potential mechanical weakness and chemical migration, resulting in shunt pathways and increased series resistance. Finally, indoor accelerated stress testing with light and elevated temperatures is performed, demonstrating failure with similar scribe degradation signatures as compared to the field-tested modules. In conclusion, under both outdoor testing and light and elevated temperature conditions, electrochemical corrosion between the copper electrode and the mobile iodine ions appeared dominant, with a significant progression at the scribes that is speculated to result from an interplay between the initial laser damage and joule heating from enhanced ion diffusion under bias.

14 SOLAR ENERGY↗
DOE OSTI2025

Design and Optimization of a Hybrid Design for Quantum Transduction

This study presents the mechanical design and analysis of a quantum electro-optical transducer engineered to operate at millikelvin temperatures within a dilution refrigerator. The transducer enables bidirectional microwave-optical frequency conversion through a hybrid architecture that integrates a superconducting radiofrequency (SRF) cavity with an electro-optic optical cavity. Among several design options investigated, the configuration offering the best thermal and mechanical performance was selected, yielding a robust solution with reduced sensitivity to fabrication tolerances, improved heat dissipation, as well as alignment precision. The design ensures uniform temperature distribution, enabling higher laser pump powers and, thus, increased conversion efficiency, while maintaining mechanical stresses safely below the material yield strength. Electromagnetic simulations further validate the design, demonstrating enhanced coupling between the optical and microwave modes, as well as a broader tuning range achieved with smaller tuner displacements.

quantum computing↗
DOE OSTI2025

Phenotypically anchored transcriptomics across diverse agrichemicals reveals conserved pathways and unique gene expression signatures in zebrafish

Agrichemicals such as herbicides, fungicides, insecticides, and biocides are widely used in agriculture, yet some are associated with adverse effects in humans and the environment. While many of these chemicals have been extensively studied in vitro and are included in the EPA’s ToxCast program, comprehensive in vivo comparisons using RNA sequencing across structurally diverse agrichemicals, in a single screening platform, are lacking. In this study, we examined structurally diverse agrichemicals found in the U.S. Environmental Protection Agency’s (EPA) Toxcast Phase I and II library by statically exposing early life stage zebrafish at 6 h post fertilization (hpf) until 120 hpf at concentrations ranging from 0.25 to 100 µM. Morphological outcomes were assessed at 120 hpf across 10 endpoints, including yolk sac edema, craniofacial malformations, and axis abnormalities. Chemicals that produced robust concentration-response relationships were selected for transcriptomic profiling. For transcriptomic analysis, zebrafish were statically exposed to each chemical and sampled at 48 hpf, prior to the onset of morphological effects observed at 120 hpf. Differential expression analysis identified between 0 and 4,538 differentially expressed genes (DEGs) per chemical, with no clear correlation to morphological severity. Both DEG and co-expression network analyses revealed chemical-specific expression patterns that converged on shared biological pathways, including neurodevelopment and cytoskeletal organization. Key regulatory genes such as mylpfa and krt4 were identified within co-expression modules, suggesting their potential role in conserved toxicity mechanisms. Semantic similarity analysis of enriched gene ontology (GO) terms, when compared to existing datasets, highlighted gaps in the annotation of neurodevelopmental processes, indicating that some in vivo effects may not be fully captured by current curated resources. The results provide new insights into the modes of action of diverse agrichemicals and establish a framework for understanding how agrichemical structure relates to biological function in a vertebrate model.

agrichemical↗
DOE OSTI2024

Regularized Differentiation for Bioburden Density Estimation in Planetary Protection

In this paper, we propose and investigate the performance of two novel shrinkage estimators for bioburden density estimation in planetary protection. The estimators are based on the regularized differentiation of a cumulative count of colony forming units collected throughout the data collecting session or the life cycle of the entire mission. The regularized differentiation recasts the problem of bioburden density estimation as a linear least squares problem. The least squares problem is then solved through regularization techniques, such as truncated singular value decomposition and penalized least squares. The regularization is necessary to avoid noise amplification during the differentiation of noisy data. The two regularization estimators are compared with four other commonly used estimators to simultaneously evaluate the means of multivariable independent Poisson distributions: the maximum likelihood, noninformative Bayes estimator with Jeffreys prior, Empirical Bayes using conjugate gamma-Poisson model with gamma parameters selected by method of moments, and the Clevenson-Zidek estimator. It is shown through computer-simulated data that the regularized differentiation based on ridge regression has the smallest mean-squared error among all estimators. The analysis of shrinkage mechanism implemented by regularized differentiation is performed, and it is shown that the regularized differentiation amounts to performing a weighted averaging of all the samples. The weights are determined by the regularization parameter automatically selected by the L-curve technique. Since the method of least squares makes no distributional assumptions about the data, it presents an attractive technique for bioburden density estimation when there are concerns about the misspecification of the distributional model. The paper concludes with the analysis of the bioburden data collected during InSight mission and directions for future work.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Recycling Disassembled Automotive Plastic Components for New Vehicle Components: Enabling the Automotive Circular Economy

As the automotive industry increasingly relies on plastic components to meet fuel efficiency and emissions targets, the challenge of managing end-of-life vehicle (ELV) plastics continues to grow. Currently, more than 80% of ELV plastics in the U.S. are landfilled due to limited economic incentives and technical barriers to recycling. This study examines a mechanical recycling pathway for thermoplastic components disassembled from ELVs and assesses their usability for reintegration into new vehicle parts. Four representative materials were chosen based on material labels embedded in recovered parts and aligned with their virgin industrial equivalents: polypropylene (PP), 10% talc-filled PP (PP-T10), 20% talc-filled PP (PP-T20), and a 20% glass-/mineral-filled polyamide (PA6 + GF7 + MF13). The materials underwent shredding, drying, and injection molding before being characterized by particle size analysis, density measurement, thermal analysis (TGA, DSC), mechanical testing, and heat deflection temperature (HDT) evaluation. The results in this work indicated that minor differences in crystallinity were observed and small differences between model materials and ELV materials could have contributed to these changes. Mechanical testing revealed that neat polypropylene suffered a 15–20% reduction in stiffness and tensile strength, but talc-filled polypropylene and glass/mineral-filled nylon retained >90% of their modulus, strength, and heat deflection temperature values relative to virgin controls. Differences between virgin and ELV materials could have been attributed to use life degradation, contamination during use life, or even chemical/processing differences in model materials and ELV materials. However, these findings suggest that mechanically recycled, disassembled ELV plastics can retain sufficient structural performance to support circularity efforts in the automotive sector.

automotive recycling↗