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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Progress and Prospective of Nitrogen-Based Alternative Fuels

Alternative fuels are essential to enable the transition to a sustainable and environmentally friendly energy supply. Synthetic fuels derived from renewable energies can act as energy storage media, thus mitigating the effects of fossil fuels on environment and health. Their economic viability, environmental impact, and compatibility with current infrastructure and technologies are fuel and power source specific. Nitrogen-based fuels pose one possible synthetic fuel pathway. In this paper, we discuss the progress and current research on utilization of nitrogen-based fuels in power applications, covering the complete fuel cycle. We cover the production, distribution, and storage of nitrogen-based fuels. We assess much of the existing literature on the reactions involved in the ammonia to nitrogen atom pathway in nitrogen-based fuel combustion. Furthermore, we discuss nitrogen-based fuel applications ranging from combustion engines to gas turbines, as well as their exploitation by suggested end-uses. Thereby, we evaluate the potential opportunities and challenges of expanding the role of nitrogen-based molecules in the energy sector, outlining their use as energy carriers in relevant fields.

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

Structure-property relationships and recyclability of natural fiber insulation

Thermal insulation can significantly decrease the energy required to maintain internal temperatures within buildings, saving money and decreasing environmental impacts. Many industrially available insulation options utilize petroleum-derived materials, such as polyurethane, fiberglass, and polystyrene, which can be detrimental to the environment by emitting greenhouse gases during production. A sustainable alternative to these synthetic insulations is the use of renewable feedstocks to produce comparable insulation products. In this work, natural fibers such as flax and banana were bound with an epoxy system to produce natural-fiber insulation. Key experimental parameters for this study included evaluating the fiber lengths and processing methods while varying the viscosity of the epoxy binder solvent dissolution. Insulation performance was determined by comparing density, thermal conductivity, resilience, and compressive strength; these parameters were tested to further understand and investigate the structure- property relationships within the system and to understand how these composites compare to current commercial materials. Furthermore, from this characterization and optimization, a natural fiber sample with an R/in. >5 was achieved, making these materials competitive with commercial alternatives.

Compressive strength↗
DOE OSTI2021

Active liquid crystals powered by force-sensing DNA-motor clusters

Significance Single-molecule techniques have elucidated how isolated molecular motors generate piconewton forces with unprecedented detail. However, in diverse biological and synthetic settings, force-generating proteins collectively power nonequilibrium dynamics, including continuous large-scale rearrangements and persistent fluid flows. Characterizing motor-generated forces in these dense and dynamical environments remains a challenge. We assembled a reversible DNA-based force-sensing probe that, by an optical readout, reveals the molecular arrangements and the force loads experienced by kinesin motors. These probes provide insight into motor-generated forces that collectively power the unique dynamics of microtubule-based active nematics, a noteworthy example of an internally driven active matter system. DNA-based force probes can be extended to study forces and stresses in various synthetic systems as well as diverse cellular environments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Media Robustness and Scalability of Phosphate Regulated Promoters Useful for Two-Stage Autoinduction in E. coli

A key challenge in synthetic biology is the successful utilization of characterized parts, such as promoters, in different biological contexts. We report the evaluation of the media robustness of a small library of E. coli PhoB regulated promoters that enable heterologous protein production in two-stage cultures. Expression levels were measured both in a rich Autoinduction Broth as well as a minimal mineral salts media. Expression was both media and promoter dependent. Of the 16 promoters tested, 4 were identified to have tightly controlled expression, which was also robust to media formulation. Improved promoter robustness led to more predictable scale up and consistent expression in instrumented bioreactors. Furthermore, this subset of PhoB activated promoters, useful for two-stage autoinduction, highlights the impact of the environment on the performance of biological parts and the importance of robustness testing in synthetic biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Genesis Mission-Enabled Secure AI to Fortify Energy Process Safety (Genesis-SAFE)

Argonne National Laboratory is supporting the U.S. Department of Transportation’s (USDOT’s) Bureau of Transportation Statistics (BTS) with collaborative research on development and application of privacy preserving AI frameworks that leverage unmatched AI expertise and secure computing resources made available through the U.S. Genesis Mission1 . This research advances U.S. energy security goals by supporting a safe offshore energy industry with secure, domain-specific AI tools to analyze confidential industry datasets collected by BTS to rapidly improve identification of hazards, precursors, and systemic safety risks in high-risk operational environments. The staged, security-first approach begins with development and testing of Argonne’s Genesis Mission-enabled Secure AI to Fortify Energy Process Safety (Genesis-SAFE) framework within Argonne’s accredited secure computing enclave (ABLE) leveraging Argonne’s AI scientific assistant substrate (AISAC). Methods to build synthetic datasets were developed together with BTS for use in preparing synthetic datasets that can be used to validate data containment, governance, and security controls in the ABLE environment. Future research directions would focus on applying the Genesis-SAFE framework to CIPSEA-protected datasets entirely within ABLE to support confidentiality-preserving analysis of safety risks, trends, and contributing factors.

Kim, Hyekyung [Argonne National Laboratory (ANL), ↗
DOE OSTI2021

Ab Initio Molecular Dynamics Simulations of Amorphous Calcium Carbonate: Interpretation of Pair Distribution Function and X-Ray Absorption Spectroscopy Data

The structure and transformation of hydrous amorphous calcium carbonate (ACC) are key to understanding biomineralization pathways and their relationship with the properties of the resulting material. Quantitative interpretation of scattering experiments aimed at elucidating the structure of ACC is challenging, due to the amorphous nature of this material, and, therefore, requires models for the structure and the scattering physics. Here, we generate physically realistic ensembles of hydrated ACC structures and their vibrational disorder from ab initio molecular dynamics (AIMD) simulations with an emphasis on enabling the consistent interpretation of the finer details of three complementary structural probes: neutron and x-ray pair distribution experiments and x-ray absorption spectroscopy (XAS). In each case, we simulate the signal directly in reciprocal space and then manipulate it into the real-space pair distribution function (PDF) or spectrum using the same procedures for the experimental and theoretical data. Good agreement with experiment was obtained across the three techniques with the simulations accounting well for all features in the spectra. Remaining small discrepancies pointed to differences between real samples and the idealized simulated systems such as deviations from the nominal CaCO3·nH2O stoichiometry. Additionally, the simulations offered a more accurate description of the local coordination environment of calcium than previous shell-by-shell fits to spectra of synthetic ACC and classical molecular dynamics simulations. This work demonstrates that AIMD is a powerful approach for extracting detailed structural information from neutron PDF, x-ray PDF, and XAS of amorphous carbonate phases.

Prange, Micah P.↗
DOE OSTI2022

The Critical Role of Process Analysis in Chemical Recycling and Upcycling of Waste Plastics

There is an urgent need for new technologies to enable circularity for synthetic polymers, spurred by the accumulation of waste plastics in landfills and the environment and the contributions of plastics manufacturing to climate change. Chemical recycling is a promising means to convert waste plastics into molecular intermediates that can be remanufactured into new products. Given the growing interest in the development of new chemical recycling approaches, it is critical to evaluate the economics, energy use, greenhouse gas emissions, and other life cycle inventory metrics for emerging processes, relative to the incumbent, linear manufacturing practices employed today. Here we offer specific definitions for classes of chemical recycling and upcycling and describe general process concepts for the chemical recycling of mixed plastics waste. We present a framework for techno-economic analysis and life cycle assessment for both closed- and open-loop chemical recycling. Rigorous application of these process analysis tools will be required to enable impactful solutions for the plastics waste problem.

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

Resonant Frequency Derived from the Rayleigh-Wave Dispersion Image: The High-Impedance Boundary Problem

In this work, we present a simple and automated approach to estimate primary site-response resonance, layer thickness, and shear-wave velocity directly from a dispersion image for a layer over half-space problem. We demonstrate this for high-impedance boundary conditions that lie in the upper tens of meters. Our approach eliminates the need for time-consuming dispersion curve picking and 1D shear-wave velocity inversion for large data volumes that can capture velocity structure in profile. We highlight important relationships between dispersion characteristics and resonance parameters through synthetic modeling and field data acquired over Atlantic Coastal Plain sediments. In this environment, shallow soil conditions are critical to accurately estimate earthquake site response. We suggest that this image processing approach can be applied to a range of high-impedance conditions, at a range of scales, or can provide model constraints for more complex velocity structures.

58 GEOSCIENCES↗
DOE OSTI2020

Millimeter-Wave Imaging Technology Development for Real-Time 2D and 3D Fusion Plasma Diagnostics

Including a one year No-Cost Extension, The University of California, Davis has been funded since 2020 to advance innovative millimeter-wave diagnostics for fusion plasma research. This work includes: (1) Developing and applying cutting-edge System-on-Chip millimeter wave Integrated Circuit (IC) technology for Electron Cyclotron Emission Imaging (ECEI) and Microwave Imaging Reflectometry (MIR) on the DIII-D tokamak and the NSTX-U spherical tokamak. (2) Development of radiation-hardened millimeter-wave chip for diagnostics in harsh environments, utilizing wide bandgap Gallium Nitride (GaN) semiconductors. (3) Integrating forward-modeling synthetic diagnostics to enable advanced, real-time plasma prediction and feedback control. Originally planned as a three-year program (2020–2023), the project was granted a one-year no-cost extension, extending its duration through the end of 2024.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Radar clutter suppression

I have been working on something called clutter, which is an amount of “noise” caused by the surrounding environment in a radar system photo or image. The radar system is called “synthetic aperture radar” or SAR. Our group is trying to clarify the photo and hence data of an SAR image by removing clutter (and noise) from the photograph. This is done by utilizing advanced signal processing techniques and the MATLAB programming language on our computer.

Evans, Bradley [External Affiliation]↗
DOE OSTI2025

Overview of the Magnetic Resonance Capabilities at INL

The aim of this presentation is to give a broad overview of the magnetic resonance capabilities at Idaho National Laboratory and how the technique is implemented within the different directorates at the lab. Historically, the high-field NMR instrumentation has been used by our Energy & Environment Science and Technology (EES&T) directorate primarily as a characterization tool for synthetic chemistry work, but we have been actively trying to expand the use of the instrumentation into our Nuclear Science and Technology (NS&T) and National and Homeland Security (NHS) directorates. The expanded scope of work has ranged from solid-state characterization of biomass, analysis of electrolyte materials from lithium ion batteries, quantification of extracted critical materials, and measurement of metal-ligand complexes using ligands proposed for use in the nuclear fuel cycle.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2022

Exploring the roles of microbes in facilitating plant adaptation to climate change

Plants benefit from their close association with soil microbes which assist in their response to abiotic and biotic stressors. Yet much of what we know about plant stress responses is based on studies where the microbial partners were uncontrolled and unknown. Under climate change, the soil microbial community will also be sensitive to and respond to abiotic and biotic stressors. Thus, facilitating plant adaptation to climate change will require a systems-based approach that accounts for the multi-dimensional nature of plant–microbe–environment interactions. In this perspective, we highlight some of the key factors influencing plant–microbe interactions under stress as well as new tools to facilitate the controlled study of their molecular complexity, such as fabricated ecosystems and synthetic communities. When paired with genomic and biochemical methods, these tools provide researchers with more precision, reproducibility, and manipulability for exploring plant–microbe–environment interactions under a changing climate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Enantioselective Intramolecular Allylic Substitution via Synergistic Palladium/Chiral Phosphoric Acid Catalysis: Insight into Stereoinduction through Statistical Modeling

The mode of asymmetric induction in an enantioselective intramolecular allylic substitution reaction catalyzed by a combination of palladium and a chiral phosphoric acid was investigated by a combined experimental and statistical modeling approach. Experiments to probe nonlinear effects, the reactivity of deuterium-labeled substrates, and control experiments revealed that nucleophilic attack to the π-allylpalladium intermediate is the enantio-determining step, in which the chiral phosphate anion is involved in stereoinduction. Here, using multivariable linear regression analysis, we determined that multiple noncovalent interactions with the chiral environment of the phosphate anion are integral to enantiocontrol in the transition state. The synthetic protocol to form chiral pyrrolidines was further applied to the asymmetric construction of C-O bonds at fully substituted carbon centers in the synthesis of chiral 2,2-disubstituted benzomorpholines.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Estimating the Benefits of Sustainable Aviation Fuel Usage at Chicago O’Hare International Airport on Ultrafine Particle Exposure and Mortalities Reductions

The expanding commercial aviation sector necessitates diverse energy sources, and sustainable aviation fuels (SAFs) have emerged as a promising option. Widespread SAF adoption can help meet transportation fuel demand and offer health benefits for people residing near airports or along airport landing and takeoff (LTO) pathways, where elevated levels of aircraft-derived air pollution often exist. Blending SAF with traditional jet fuels can reduce ultrafine particle (UFP) emissions, which may improve health of near airport population. We analyzed a population of about 8 million people in 1925 census tracts around the Chicago O’Hare International Airport (ORD). We conducted a risk assessment to estimate anticipated UFP reductions for three adoption scenarios using blends of traditional jet fuels with 5, 25, and 50% SAF across all flights landing and taking off from ORD. We calculated baseline estimates of UFP emissions using ORD flight data, a dispersion model, and a calibration function derived from mobile monitoring data. We used this baseline UFP emission profile across the study area to estimate population-weighted UFP, as well as the attributable case reductions (ACRs) and attributable mortality rate reductions (AMRRs) across the demographic distribution around the airport, based on the SAF blending scenarios. We found a positive association of SAF blending with UFP reductions, particularly near the airport and along LTO flight pathways. Our study showed that the population-weighted UFP across different demographics was similar. ACRs were largely dependent on individual demographic populations, while AMRRs for all populations were relatively similar, with an estimated 0.3 (95% range: 0.2−0.3), 1.1 (0.9−1.4), and 1.8 (1.5−2.2) fewer mortalities per 100,000 people per year expected with the adoption of 5, 25, and 50% SAF blends, respectively. This study indicates that communities near ORD, across a range of demographics, may benefit similarly from SAF adoption, thus highlighting how SAF adoption may offer an opportunity to improve health outcomes like aviation UFP-related mortalities around airports.

10 SYNTHETIC FUELS↗
DOE OSTI2024

Inducing Ferrimagnetic Exchange in 1D-FeSe 2 Chains Using Heteroleptic Amine Complexes: [Fe(en)(tren)][FeSe 2 ] 2

[Fe(en)(tren)][FeSe 2 ] 2 (en = ethylenediamine, C 2 H 8 N 2 , tren = tris(2-aminoethyl)amine, C 6 H 18 N 4 ) has been synthesized by a mixed-ligand solvothermal method. Its crystal structure contains heteroleptic [Fe(en)(tren)] 2+ complexes with distorted octahedral coordination, incorporated between 1D-FeSe 2 chains composed of edge–sharing FeSe 4 tetrahedra. The twisted octahedral coordination environment of the Fe–amine complex leads to partial dimerization of Fe–Fe distances in the FeSe 2 chains so that the FeSe 4 polyhedra deviate strongly from the regular tetrahedral geometry. 57 Fe Mössbauer spectroscopy reveals oxidation states of +3 for the Fe chain atoms and +2 for the Fe complex atoms. The close proximity of Fe atoms in the chains promotes ferromagnetic nearest neighbor interactions, as indicated by a positive Weiss constant, θ = +53.8(6) K, derived from the Curie–Weiss fitting. Magnetometry and heat capacity reveal two consecutive magnetic transitions below 10 K. DFT calculations suggest that the ordering observed at 4 K is due to antiferromagnetic intrachain interactions in the 1D-FeSe 2 chains. The combination of two different ligands creates an asymmetric coordination environment that induces changes in the structure of the Fe–Se fragments. Finally, this synthetic strategy opens new ways to explore the effects of ligand field strength on the structure of both Fe-amine complexes and surrounding Fe–Se chains.

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

A Monte Carlo Approach to Approximating the Effects of Pore Geometry on the Phase Behavior of Soil Freezing

Abstract Freezing in porous media is associated with a host of dynamic phenomena that stem from the presence and mobility of premelted liquid at subzero temperatures. Accurate assessments of the progressive liquid‐ice phase transition is required for predictive models of frost damage, glacier‐till coupling, and many other cold regions processes, as well as for evaluating the capacity for water storage in near‐surface extraterrestrial environments. We use a Monte Carlo approach to sample the pore space in a synthetic 3D packing of poly‐dispersed spherical particles and evaluate local geometrical constraints that allow us to assess changes in the relative proportions of pore fluid and ice. By approximating the phase boundary geometry in fine‐grained pores while considering both the curvature of the liquid‐ice interface and wetting interactions with matrix particles, our model predicts changes in phase equilibrium in granular media over a broad temperature range, where present accounting for the colligative effects of chloride and perchlorate solutes. In addition to formulating the constitutive behavior needed to better understand properties and processes in frozen soils, our results also provide insight into other aspects of phase equilibria in porous media, including the formation of methane hydrates in permafrost and marine sediments, and the partitioning between liquid water and vapor in the vadose zone.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Data for "Enhancing 2-Pyrone Synthase Efficiency by High-Throughput Mass-Spectrometric Quantification and In Vitro/In Vivo Catalytic Performance Correlation"

Engineering efficient biocatalysts is essential for metabolic engineering to produce valuable bioproducts from renewable resources. However, due to the complexity of cellular metabolic networks, it is challenging to translate success in vitro into high performance in cells. To meet such a challenge, an accurate and efficient quantification method is necessary to screen a large set of mutants from complex cell culture and a careful correlation between the catalysis parameters in vitro and performance in cells is required. In this study, we employed a mass-spectrometry based high-throughput quantitative method to screen new mutants of 2-pyrone synthase (2PS) for triacetic acid lactone (TAL) biosynthesis through directed evolution in E. coli. From the process, we discovered two mutants with the highest improvement (46 fold) in titer and the fastest kcat (44 fold) over the wild type 2PS, respectively, among those reported in the literature. A careful examination of the correlation between intracellular substrate concentration, Michaelis-Menten parameters and TAL titer for these two mutants reveals that a fast reaction rate under limiting intracellular substrate concentrations is important for in-cell biocatalysis. Such properties can be tuned by protein engineering and synthetic biology to adopt these engineered proteins for the maximum activities in different intracellular environments.

catalysis↗
DOE OSTI2025

In situ high-temperature Raman spectroscopy for online EAF slag analysis

Real-time monitoring of slag chemistry is critical for optimizing Electric Arc Furnace (EAF) steelmaking operations, where dynamic variations in slag composition directly influence slag foaming, refractory degradation, and thermal efficiency. Conventional techniques such as X-ray fluorescence (XRF), Fourier-transform infrared (FTIR), and scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDS) are commonly used to analyze slag composition, but their offline nature and equipment constraints limit their applicability for online monitoring in harsh industrial environments. To address this challenge, we present an in situ, high-temperature analytical approach that integrates Raman spectroscopy with a custom designed fiber-optic probe for real-time slag characterization at 1550 °C. The system enables non destructive spectral acquisition from molten slags, providing molecular-level insights into silicate polymerization and iron oxidation states. Eight synthetic slag samples were evaluated, and key Raman features—such as Q n silicate units and FeO₄/FeO₆ coordination environments—were identified and quantitatively correlated with slag basicity and Fe₂O₃ content. The results demonstrate agreement between Raman spectral ratios and bulk slag chemistry, validating the method’s capability to track compositional and structural changes under molten temperature. This work establishes the feasibility of deploying fiber-optic Raman probe for online EAF slag monitoring and highlights their potential to support closed-loop control strategies, thereby enhancing process stability, refractory protection, and steel quality in industrial steelmaking applications.

47 OTHER INSTRUMENTATION↗