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Results for “High-Level Synthesis”

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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1,390 records · Page 62
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Comparison between the PISO algorithm and preconditioning methods for compressible flow

Two widely used family of algorithms, pressure-based and density-based methods, have been developed for computational fluid dynamics (CFD) problems over the years. Pressure-based methods (such as SIMPLE and PISO) use a Poisson-like equation for updating pressure instead of the continuity equation, while density-based methods use the continuity equation to update density (an equation of state is used to provide density in pressure based schemes and pressure in density based schemes). Pressure-based methods were developed originally for incompressible flows at low Reynolds numbers and were then extended to high Reynolds numbers and compressible applications. On the other hand, density based methods were originally developed for transonic flows and have been extended down to low Mach numbers through the use of preconditioning techniques. We compare these two very different approaches to solving the Navier-Stokes equations in order to gain an understanding of their similarities and differences. Specifically, we consider the PISO scheme as a representative pressure-based method and contrast it with a recently developed preconditioning scheme. We also compare the relative performance of the PISO algorithm with a Euler implicit algorithm that is employed to solve the preconditioned equations by means of a vector stability analysis.

Charles L Merkle↗
DOE OSTI2024

Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials

Using knowledge from statistical thermodynamics and crystallography, we develop an image–image translation model, called SorbIIT, that uses three-dimensional grids of adsorbate–adsorbent interaction energies as input to predict the spatially resolved loading surface of nanoporous materials over a broad range of temperatures and pressures. SorbIIT consists of a closed-form differential model for loading-surface prediction and a U-Net to generate spatial differential distributions from the energy grids. SorbIIT is trained using the energy grids and adsorbate distributions (obtained from high-throughput simulations) of 50 synthesized and 70 hypothetical zeolites and applied for predicting the adsorption of carbon dioxide, hydrogen sulfide, n-butane, 2-methylpropane, krypton, and xenon in other zeolites from 256 to 400 K. In conclusion, employing a quadratic isotherm model for the local differentiation, SorbIIT yields mean R 2 values of 0.998 for total adsorption and 0.6904 for local adsorption with a resolution of 0.2 Å, and a value of 0.721 for the structural similarity of the local loading distribution.

Sun, Yangzesheng [Univ. of Minnesota, Minneapolis,↗
NASA NTRS2022

Test Data Analysis of the Thermodynamic Vent System-Augmented Top Spray Injector Liquid Nitrogen Transfer Experiments

Traditionally, a cryogenic tank must be pre-chilled to some “target” temperature before the main vent valve can be closed to attempt a non-vented fill (NVF) of cryogenic liquid propellant. This methodology is particularly attractive for performing in-space transfer of cryogens due to the unknown location of the liquid/vapor interface in microgravity and the high likelihood of venting liquid if the vent valve is opened during transfer. This paper presents in-depth test data analysis of a Thermodynamic Vent System (TVS) augmented injector used for cryogenic tank chilldown and fill experiments of a thin-walled Titanium tank. Eight tests were conducted using liquid nitrogen across a range of inlet conditions and boundary conditions, and three different chilldown/fill methods. For four of the tests, the injector sprays liquid into the tank as normal, but also uses a TVS heat exchanger to cool the metallic injector itself as well as the main incoming liquid stream. Results show that using the TVS augmented injector simplifies transfer operation via enhanced condensation at the injector surface at the cost of sacrificing only a small amount of propellant.

Thermodynamic Vent System↗
DOE OSTI2025

Intensified atomic utilization efficiency of single-atom catalysts for nitrate conversion via electrified nanoporous membrane

Conventional electrochemical reactors for nitrate reduction typically suffer from limited reaction efficiency when applied for real-world water treatment due to poor utilization of electrocatalytic active sites. Here, we applied nanoporous electrofiltration to intensify atomic utilization by incorporating single-atom catalysts into an electrified membrane for reducing low-concentration nitrate to ammonia under realistic water conditions. We enhance the exposure of single atoms in nanopores by coating the catalysts on a carbon nanotube–interwoven membrane framework. Electrofiltration intensifies the transport and adsorption of nitrate in confined nanopores with highly exposed single-atom active sites to enhance reduction. The membrane enables a superior ammonia turnover frequency of 15.1 grams of nitrogen per gram of metal per hour, up to four orders of magnitude higher than that reported in the literature, under both high removal efficiency and Faradaic efficiency of over 86% when treating influents with a low nitrate concentration of 100 milligrams of nitrogen per liter in a residence time on the order of seconds.

Science & Technology - Other Topics↗
DOE OSTI2026

Operando microscopy for neuromorphic hardware

Microscopy techniques can uncover the physical properties and dynamic behaviours of materials, driving the discovery of emergent phenomena and guiding the design of next-generation computing hardware. As artificial intelligence becomes pervasive, the demand for high-performance materials to support sustainable information technologies is growing. Here, this Review highlights state-of-the-art imaging from electron and X-ray to optical techniques to probe the dynamics of neuromorphic materials, including operando characterization of devices. We examine design principles for neuromorphic materials, along with obstacles that hinder their development. Emphasis is placed on spatially and temporally resolved approaches that capture state changes including phase transitions, ferroic switching and spin-wave propagation that emulate biological components such as neurons, synapses and their connectivity. We discuss challenges in operando characterization and the integration of artificial intelligence-driven analysis for feedback-guided material discovery. Finally, we outline opportunities for real-time imaging of neuromorphic systems, paving the way towards adaptive, brain-inspired hardware.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Single‐photon emitters in PECVD‐grown silicon nitride films: from material growth to photophysical properties

Abstract Silicon nitride (SiN) is a key material for quantum photonics due to its wide transparency window, high refractive index, low optical losses, and semiconductor foundry compatibility. We study the formation of single‐photon emitters in SiN films grown by plasma‐enhanced chemical vapor deposition (PECVD), exploring their photophysical properties and dependence on growth conditions. Emitters were observed across the entire range of nitrogen‐to‐silicon precursor ratios, from silicon‐rich to nitrogen‐rich conditions, enabled by the low background fluorescence. We demonstrate single‐photon emitters in SiN films with a higher refractive index (1.8–1.9) compared to our previous reports (∼1.7). Notably, nitrogen‐rich, thinner films yield particularly bright emitters with shorter emission lifetimes, likely due to more efficient annealing. Silicon‐rich SiN films exhibit red‐shifted emission, suggesting that composition may provide a mechanism for wavelength tuning. These findings establish the feasibility of emitters formation in foundry standard PECVD tools, advancing the scalability and lab‐to‐fab transition of SiN‐based quantum photonic technologies.

Materials Science↗
DOE OSTI2026

Electrochemical Deconstruction of Ortho-Phthalate Plasticizers and Recovery of Plasticizing Moieties

Electrochemical methods for the direct reduction of alkyl esters have been understudied but provide a potential advantage for addressing specific waste streams given that such strategies often require only a minimal chemical profile. One such waste stream that could benefit from electrochemical remediation is poly(vinyl chloride) (PVC) plastics. PVC recycling often faces challenges due to the complexity of such waste. Solvent-based recycling methods pose several advantages for addressing post-use PVC; however, such methods are complicated by the high amounts of toxic legacy plasticizers (ortho-phthalates) present in PVC. A potential solution to addressing such phthalates is to address them electrochemically, coupled with recovery of the resulting valuable products. Presented herein is an optimized electrochemical method for ester activation that is leveraged to separate and recover the aromatic and alkyl components of ortho-phthalate plasticizers. The resulting aliphatic alcohols may be reused to prepare other non-toxic plasticizers. This electro-degradation method is demonstrated on six phthalates that have been identified to pose health concerns in addition to plasticizers recovered from commercial samples of PVC.

di-(2-ethylhexyl) phthalate↗
DOE OSTI2024

Three-chamber electrochemical reactor for selective lithium extraction from brine

Efficient lithium recovery from geothermal brines is crucial for the battery industry. Current electrochemical separation methods struggle with the simultaneous presence of Na + , K + , Mg 2+ , and Ca 2+ because these cations are similar to Li + , making it challenging to separate effectively. We address these challenges with a three-chamber reactor featuring a polymer porous solid electrolyte in the middle layer. This design improves the transference number of Li + (t Li+ ) by 2.1 times compared to the two-chamber reactor and also reduces the chlorine evolution reaction, a common side reaction in electrochemical lithium extraction, to only 6.4% in Faradaic Efficiency. Employing a lithium-ion conductive glass ceramic (LICGC) membrane, the reactor achieved high t Li+ of 97.5% in LiOH production from simulated brine, while the concentrations of Na + K + , Mg 2+ , and Ca 2+ are below the detection limit. Electrochemical experiments and surface analysis elucidated the cation transport mechanism, highlighting the impact of Na + on Li + migration at the LICGC interface.

Science & Technology - Other Topics↗
DOE OSTI2025

Intermodal microwave-to-optical transduction using silicon-on-sapphire optomechanical ring resonator

Optomechanical and electro-optomechanical systems have emerged as one of the most promising approaches for quantum microwave-to-optical transduction to interconnect distributed quantum modalities for scaling the quantum systems. These systems use suspended structures to increase mode overlap and mitigate loss to achieve high efficiency. However, the suspended design’s poor heat dissipation under strong drive limits the ultimate efficiency. Here, we demonstrate an unsuspended optomechanical ring resonator (OMR) based on the silicon-on-sapphire (SOS) platform for microwave-to-optical frequency conversion. The OMR achieves a triply resonant optical-to-optical conversion with an enhanced coupling rateG b = 3.6 gigahertz per square-root milliwatt at a peak conversion efficiency of 1.2% with 3.6-milliwatt microwave drive power and a microwave-to-optical conversion efficiency of 1.5 × 10 −5 at 10-milliwatt optical drive power. Our results show that the unsuspended SOS platform, which mitigates the thermal effect and is compatible with superconducting qubits, is a promising platform for optomechanical circuitry and quantum transduction.

Science & Technology - Other Topics↗
DOE OSTI2026

Nitrene generation and transfer for unnatural biosynthesis in living cells

Abstract Synthetic biology has enabled the production of natural and unnatural products from inexpensive sustainable feedstocks. Yet, the scope of available products has been limited largely to compounds accessible from nature’s chemical reactions. Evolved enzymes can catalyse reactions of unnatural substrates or reactions not found in nature but often require the addition of synthetic reagents to purified enzymes or to resting cells containing those enzymes. Here we show that chemical reactions of metabolic intermediates produced intracellularly in living cells can include intermolecular nitrene transfers. The biosynthesis of N -acetoxyanilines, in combination with the generation and transfer of N -aryl nitrene intermediates from them catalysed by a cytochrome P450, generates amino alcohols, diamines, diarylamines and aminoalkyl arenes from simple carbon feedstocks. These products—common substructures of pharmaceuticals and agrochemicals—are challenging to synthesize by standard organic chemistry and were produced from inexpensive, renewable feedstocks. Evolution of the enzymes in this pathway showed that titres can be increased by engineering and that the products can be synthesized with high enantioselectivity.

Donnell, Isaac↗
NASA NTRS2026

An Investigation Regarding the Effects of Volume Dynamics on Gas Turbine Engine Performance and Operability

This work explores the impact of adding volume dynamics to an electrified turbofan engine model. The zero-dimensional single-input single-output volume elements capture the physics of fluid compressibility of flow in the engine core gas path turbomachinery during transient operation with greater fidelity. Some background regarding the motivation for this effort is provided. A model of the volume element is developed from first principles. The baseline engine model is described and an explanation is given of the modifications made to incorporate the volume elements into the new model. Details of the simulated inputs, designed to elicit exaggerated dynamic responses and to facilitate comparison between the baseline and modified engine models, are explicated. The results of these simulations are presented and discussed, demonstrating that the transient performance and operability of the modified engine model, measured by parameters such as shaft speeds, thrust, and high-pressure compressor (HPC) stall margin, are impacted by the additional dynamics. Commentary is provided regarding potential explanations for the differences in behavior exhibited by the two models. Finally, suggestions are offered for future work that might improve the volume models developed in this effort and leverage the improved fidelity enabled by the modeling of turbomachinery volume dynamics.

Volume dynamics↗
DOE OSTI2024

Enhancement of the Physical and Mechanical Properties of Cellulose Nanofibril-Reinforced Lignocellulosic Foams for Packaging and Building Applications

Biobased foams have the potential to serve as eco-friendly alternatives to petroleum-based foams, provided they achieve comparable thermomechanical and physical properties. We propose a facile approach to fabricate eco-friendly cellulose nanofibril (CNF)-reinforced thermomechanical pulp (TMP) fiber-based foams via an oven-drying process with thermal conductivity as low as 0.036 W/(m·K) at a 34.4 kg/m3 density. Acrodur®, iron chloride (FeCl3), and cationic polyacrylamide (CPAM) were used to improve the foam properties. Acrodur® did not have any significant effect on the foamability and density of the foams. Mechanical, thermal, cushioning, and water absorption properties of the foams were dependent on the density and interactions of the additives with the fibers. Due to their high density, foams with CPAM and FeCl3 at a 1% additive dosage had significantly higher compressive properties at the expense of slightly higher thermal conductivity. There was slight increase in compressive properties with the addition of Acrodur®. All additives improved the water stability of the foams, rendering them stable even after 24 h of water absorption.

Chemistry↗
DOE OSTI2025

Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br

Abstract We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br. All valid stoichiometries, Lewis-rule-consistent graphs, and stable conformers (identified via GFN2-xTB) were enumerated combinatorially, yielding 577k conformational isomers spanning 258k constitutional isomers and 5,599 unique stoichiometries. DFT (ωB97X-D3/cc-pVDZ) optimizations were performed for all, and diffusion quantum Monte Carlo (DMC@PBE0(ccECP/cc-pVQZ)) energies are provided for 10,793 lowest-energy conformers with up to 4 heavy atoms. VQM24 includes structures, vibrational modes, rotational constants, thermodynamic properties (Gibbs free energies, enthalpies, ZPVEs, entropies, heat capacities), and electronic properties such as atomization, electron interaction, exchange-correlation, dispersion energies, multipole moments (dipole to hexadecapole), alchemical potentials, Mulliken charges, and wavefunctions. Machine learning models of atomization energies on this dataset reveal significantly higher complexity than QM9, with none achieving chemical accuracy. VQM24 offers a rigorous, high-fidelity benchmark for evaluating quantum machine learning models.

Science & Technology - Other Topics↗
NASA NTRS2025

A Review of Direct Ink Writing of Polymer Derived Ceramics

With the growing demand for materials capable of withstanding extreme temperatures and pressures, ceramic components with exceptional corrosion resistance and reliable mechanical properties have experienced a significant surge in demand. However, traditional ceramic forming methods involve high-temperatures and energy-intensive processes that often struggle to produce complex parts or composites efficiently. Polymer-Derived Ceramics (PDCs) offer a transformative solution by using polymeric precursors that can be converted into a wide variety of silicon-based and non-silicon-based ceramics through heat treatment. The polymeric nature of PDC precursors enables the fabrication of geometrically intricate components using conventional polymer-forming techniques at significantly lower processing temperatures. Furthermore, PDCs are well-suited for additive manufacturing (AM), allowing the production of complex structural and functional components through cost-effective, low-temperature processes. By leveraging the diverse properties of PDC materials – each with unique advantages and limitations – manufacturers can optimise performance for specific applications. This review provides an overview of the types of PDCs developed to date and their broad range of applications. Specifically, it delves into the Direct Ink Writing (DIW) process, exploring its rheological requirements and the critical role of fillers in tailoring the rheological properties of polymeric precursors to meet the specific demands of DIW.

Victoria Bishop↗
DOE OSTI2026

A Reflection on the Evolution of Sodium/Metal Chloride (ZEBRA) Batteries and Lithium-Ion Cathode Materials (1975–2025): A Tribute to Johan Coetzer

This narrative summarizes, in retrospect, the enormous and quietly-conducted contribution of Dr Johan Coetzer, a South African scientist and entrepreneur, to the discovery, development and implementation of the high temperature sodium—metal chloride “ZEBRA” battery (Na/β-Al 2 O 3 , NaAlCl 4 /MCl 2 (M = Ni, Fe)). Here, this research activity was initiated in the mid 1970’s at the Council for Scientific and Industrial Research (CSIR) in South Africa and subsequently developed primarily in partnership with the Atomic Energy Research Establishment (AERE, Harwell, UK), Beta R&D (Derby, UK) and Daimler Benz (Germany), before being transferred to industry worldwide for electric vehicle and energy storage applications, albeit at a relatively low production rate. Coetzer’s wide-ranging, innovative and, at times, unconventional scientific approach also laid the foundation for the discovery and implementation of manganese-based spinel and layered metal oxide cathode materials for the Li-ion battery industry.

ZEBRA Battery↗
NASA NTRSDate not supplied

Effect of Composition Variation on Isothermal Rapid Curing Resins for Aerospace Applications

To meet the projected demand for single-aisle composite aircraft in 2040, the production rate of these aircraft will need to increase by four to six times what is currently achievable. A composite manufacturing process with the potential to enable the targeted rates is isothermal resin infusion where infusion and cure occur at the same temperature. However, presently there is not an accepted aerospace-grade resin that can support this isothermal infusion process and maintain acceptable resin properties. Therefore, resin development initiatives have designed anionic catalyzed epoxy systems capable of isothermal infusion and rapid cure at a temperature below 100 ˚C in one hour. High-performance aerospace properties are achieved after undergoing a freestanding post-cure. The resins facilitate faster, energy efficient production cycles by reducing the time and temperature required for cure and eliminating temperature ramps typically required of materials used in the aerospace industry. This work discusses several of the developed resin systems and the impact of varying composition on rheological, thermal, and mechanical properties. Carbon fiber composites were fabricated for one composition by resin transfer molding to demonstrate the potential of these isothermal, rapid cure systems for meeting industry needs.

resin transfer molding↗
DOE OSTI2025

AIVT: Inference of turbulent thermal convection from measured 3D velocity data by physics-informed Kolmogorov-Arnold networks

We propose the artificial intelligence velocimetry-thermometry (AIVT) method to reconstruct a continuous and differentiable representation of the temperature and velocity in turbulent convection from measured three-dimensional (3D) velocity data. AIVT is based on physics-informed Kolmogorov-Arnold networks and trained by optimizing a loss function that minimizes residuals of the velocity data, boundary conditions, and governing equations. We apply AIVT to a set of simultaneously measured 3D temperature and velocity data of Rayleigh-Bénard convection, obtained by combining particle image thermometry and Lagrangian particle tracking. This enables us to directly compare machine learning results to true volumetric, simultaneous temperature and velocity measurements. We demonstrate that AIVT can reconstruct and infer continuous, instantaneous velocity and temperature fields and their gradients from sparse experimental data at a high resolution, providing an additional approach for understanding thermal turbulence.

Science & Technology - Other Topics↗
DOE OSTI2026

Evaluating technology upgrades as a complement to traditional bill assistance programs

State programs to improve energy affordability and reduce energy burden (the share of income spent on energy) could mitigate concerns about rising electricity prices. Many states offer bill assistance and rebates for weatherization and rooftop solar to income-qualifying households. Here, we analyse how these approaches may complement one another to improve energy affordability. Results illustrate trade offs between program costs and energy burden reduction, as well as between a program’s upfront and ongoing costs. Generally, the three strategies complement one another to improve energy affordability at lower net present cost than bill assistance alone, with varying effects across regions. Weatherization can reduce the solar installation capacity needed, and both together can reduce or eliminate ongoing reliance on bill assistance. Under full uptake among cost-effective households, fully rebated weatherization and solar rebated at $0.48/Watt, combined with bill assistance, yield the same modelled net present cost as bill assistance alone while reducing the share of low-income owner-occupied households with high energy burdens from 66% to 19%, compared with 34% under bill assistance alone. Absent tax credits, weatherization still reduces energy burden and bill assistance program costs, whereas solar may not be cost-competitive.

Forrester, Sydney P↗