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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Site-Projected Thermal Conductivity: Application to Defects, Interfaces, and Homogeneously Disordered Materials

With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the site-projected thermal conductivity that quantitatively estimates the local (atomic) contribution to heat transport, leveraging the Green–Kubo thermal transport equations. The effectiveness of this approach on disordered and amorphous graphene, amorphous silicon, and grain boundaries in silicon–germanium alloys is demonstrated. Amorphous graphene reveals a percolation behavior for thermal transport. The results highlight the potential of the method to provide new insights into the thermal behavior of materials, offering a promising avenue for materials design and performance optimization.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structural Reliability Evaluation of Thermoelectric Generator Modules: Influence of End Conditions, Leg Geometry, Metallization, and Processing Temperatures

Structural reliability of thermoelectric generators (TEGs) in medium to high temperature applications still remains a challenge. Currently there are no established standards for evaluating the thermomechanical reliability of TEGs during new material and module development phases in the industry. In this work we implemented a procedure for evaluating the reliability of brittle TE materials based on the common practice in the ceramics industry. The probabilistic thermomechanical reliability of TEG couples and modules is evaluated using Weibull analysis. Finite element simulations were carried out to study the influence of TEG couple parameters such as element geometry, dimensions, spacing, metallization thickness, and processing conditions on the stresses, and the structural reliability evaluations are conducted based on the TE element stresses. We report results showed that the boundary conditions and processing temperatures have significant influence on the element and metallization stresses and overall device reliability. The external compressive load significantly enhanced structural reliability. Results also showed that among geometrical parameters the element length has a dominating influence on the element stresses compared to the leg cross-sectional shapes. The cross-section geometry of legs showed considerable effect at shorter lengths and the influence diminished with increased lengths. The proposed approach for evaluating the structural reliability could be integrated with performance optimization techniques for developing optimal and reliable TEG devices.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Development of Multifunctional Thin Film Based X-Ray Intensity Filters for Space-Based Payloads

We report the development, thorough characterizations and space worthiness studies of multifunctional aluminized film as x-ray intensity filter for space-based payloads, suitably designed to place in Sun–Earth Lagrangian (L1) point. The L1 point is the ideal location for uninterrupted observation of Sun to study the solar flares in hard x-rays. For our specific purpose, we make use of two different types of x-ray detectors (e.g., CdTe and CZT) which are generally used for hard x-ray studies in the energy band of 5 to 200 keV. Further, these aforesaid two detectors require specified thermal control characteristic for optimal performance. Aluminization of Kapton films is proposed which would satisfy the thermo-optical and x-ray transmission requirements of the proposed payload. The developed aluminized films are thoroughly studied by field emission scanning electron microscopy and atomic force microscopy techniques for micro-structural characteristic, x-ray diffraction for phase purity, nanoindentation for mechanical integrity at micro-structural length scale and spectrophotometer for thermo-optical properties. X-ray transmission test is carried out with two radioactive sources, namely {sup 55}Fe and {sup 241}Am, with various aluminized Kapton layer combinations. Finally, space worthiness of the aluminized Kapton films is examined by accelerated environments, e.g. humidity, thermal cycling and thermo-vacuum tests.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanical Behavior of Additively Manufactured Molybdenum and Fabrication of Microtextured Composites

Refractory metals are a class of high-melting-temperature materials suitable for use in extreme environment applications. Interestingly, during additive manufacturing many pure refractory metals exhibit a switch from (001) to (111) build direction fiber preference with increasing surface energy density. Here we exploit this solidification physics to fabricate material with “mesoscale composite” engineered structures consisting of features with contrasting (001) and (111) build direction microtextures. Separately, elevated temperature tensile testing of EBM fabricated material with a randomized distribution of mixed (001)/(111)-fiber grains is shown to exhibit excellent properties. These results are utilized to build a crystal plasticity model for evaluating the local inelastic response of the composite mesoscale structures. Analysis of printed microstructures and microstructure-scale simulations indicate that both macro-scale and localized material behavior may be tailored. This strategy can be potentially used to synthesize materials with optimized performance for high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermo-hydraulic steam pipe models for district heating simulations: Simplifications to balance accuracy and simulation speed

Steam piping networks are essential for optimizing performance in industrial processes and district heating systems. However, dynamic models that balance thermo-hydraulic accuracy with computational efficiency remain limited. In response, this paper presents a new discretized steam pipe model based on the plug flow approach, capturing key thermo-hydraulic behaviors while simplifying steam phase change processes. Implemented in Modelica, the model accurately calculates temperature and pressure distributions along steam pipelines. To improve computational efficiency for district-scale simulations, five model simplifications are introduced: lumped thermo-hydraulic functions, empirical correlations, fluid state approximations, steady-state dynamics and inclusion of flow derivatives. These simplified models achieve 85%-98% accuracy in predicting pressure drop and condensation losses, including dynamic condensate behavior during pipe warm-up—a factor often overlooked in existing models. The models support diverse network configurations, scaling effectively to systems with multiple distribution pipes and connected building loads. Discrete models provide detailed insights but exhibit a cubic increase in simulation time as the network scales by N connected building O(N 2.42 ). In contrast, lumped models simulate 10–28 times faster than discrete, offering quadratic scaling of simulation time O(N 1.73 ). However, they still require 6 times more computation time than a lossless network, highlighting the inherent computational challenges of modeling compressible fluid flow. In conclusion, the steady-state lumped variant, with its near-linear scalability in computational time O(N 1.01 ), emerges as an efficient solution for preliminary design evaluations and extensive parametric studies.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Exploring the relationship between deposition method, microstructure, and performance of Nb/Si-based superconducting coplanar waveguide resonators

Superconducting quantum circuits (SQC) are one of the most promising hardware platforms for quantum computing, yet their performance is currently limited by the presence of various structural defects inside the circuit's structure. Despite impressive progress in the past decade, a precise understanding of the origin of these defects from various fabrication processes and their impact on coherence is still lacking. Here, in this study, we performed a comprehensive investigation on the microstructure, superconductivity, and resonator quality factor of Nb films deposited by high-power impulse magnetron sputtering (HiPIMS) and direct current (DC) magnetron sputtering. A suite of characterization techniques, including electron microscopy with spectroscopy, secondary ion mass spectrometry, magneto-optical microscopy, and pump-probe reflectivity spectroscopy is used. We reveal that niobium (Nb) resonators fabricated using HiPIMS exhibit a smaller average grain size, thicker surface oxide with larger thickness variations (rougher surface), and a thicker amorphous Nb/Si interface layer compared to samples deposited by DC sputtering. We identified that the amorphous Nb oxides (mainly located at the Nb surface and along the grain boundaries) and Nb-Si amorphous layers (at the Nb/Si interface) are major and potential sources of two-level system (TLS), while off-stochiometric oxides and suboxides of Nb close to the surface, crystalline defects (i.e., dislocations at grain boundary, point defects introduced during deposition) are main contributors of non-TLS sources. Our findings clarify the relationship between different defects and coherence loss mechanisms, highlighting the importance of material microstructure control on performance optimization in SQC.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Macroscale Control of Reactivity using 3D Printed Materials with Intrinsic Catalytic Properties

The morphology of heterogeneous catalysts can impact their performance. However, standard manufacturing methods like extrusion or pelleting offer little options for tailoring catalyst shape. Herein, stereolithographic 3D printing is used to produce catalysts with controlled topologies to enhance their performance. A series of magnetic stir-bar compartments (SBC) were 3D printed and tested as catalysts for sucrose hydrolysis. The SBC were printed using acrylic acid (AA) and 1,6-hexanediol diacrylate (HDDA) as acid sites and hydrophobic crosslinking domains, respectively. Variations in the number and tilt direction of the SBC blades produced significant changes in their apparent catalytic activities. These changes resulted from differences in the fraction of active surface effectively interacting with the reactants in solution, as revealed by computational fluid dynamics simulations. Moreover, varying HDDA:AA ratios in SBC regulated reactant-surface interactions to control catalytic activity. Overall, 3D printing catalysts enables quick performance optimization by simultaneously controlling macroscopic structure and molecular composition.

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

PdPt-TiO 2 nanowires: correlating composition, electronic effects and O-vacancies with activities towards water splitting and oxygen reduction

Here we report the optimization of both the support and the active phase of PdPt NPs supported on TiO 2 nanowires to obtain highly active electro/photocatalysts for the oxygen reduction and water splitting reactions. This system displayed strong metal-support interactions, high concentration of oxygen vacancies, and PdPt NP were ~2 nm in size. By optimizing the loading of PdPt, both the photo- and electrocatalytic activities were improved compared to commercial materials. Interestingly, a volcano plot was obtained from the activity and the PdPt composition, and the Pd 0.22 Pt 0.78 -TiO 2 /C sample afforded the optimal performance. For instance, the amount of hydrogen produced from water splitting was 11.6 mmol/g catalyst . For the ORR, the activity was similar to a commercial Pt catalyst, but a lower E onset (0.87 V RHE vs w 0.95 V RHE ) was detected. The variations in the activities with the composition correlated well with the variations in the electronic effects and the concentration of oxygen vacancies.

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

The effect of copper additives on hybrid Zr-based chemical conversion coating morphology and chemical compositions

In the realm of corrosion protection, Zr-based conversion coatings offer an environmentally friendly, chromate-free alternative to conventional coating. This study uses advanced X-ray, electron microscopy and electrochemical testing techniques to better understand the impact of varying Cu²⁺ ion concentrations on the characteristics of Zr-based coatings on Fe substrates. Our findings demonstrate that within the tested conditions, higher Cu²⁺ additive concentrations at 40 ppm enhance surface characteristics, increasing stability towards anti-corrosion capability, particularly under NaCl treatment. Conversely, at a lower Cu²⁺ concentration of 20 ppm, coatings exhibited more significant dissolution of Cu clusters and increased vulnerability to chloride-induced degradation. X-ray photoelectron spectroscopy and synchrotron X-ray fluorescence (XRF) and X-ray absorption near edge structure (XANES) spectroscopy analyses revealed Cu²⁺ formation in Cu20, while Cu40 retained its metallic state (Cu⁰) with a slower reaction rate. Cu20 offers some protection but lacks durability, whereas in Cu40, lower I corr , and enhance corrosion resistance, making it ideal for protective coatings in salt-water environments. This study underscores the importance of balancing Cu²⁺ ions concentration in the coating solution to optimize performance, highlighting the role of Cu in enhancing both surface properties and long-term stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Paw-Net: Stacking ensemble deep learning for segmenting scanning electron microscopy images of fine-grained shale samples

Segmentation of scanning electron microscopy (SEM) images is critical yet time-consuming for geological analyses, as it needs to differentiate the boundaries for different mineral objects to facilitate subsequent analyses, such as porosity calculation. Recently, various machine learning methods, especially convolutional neural networks (CNNs), have been explored to segment SEM images of fine-grained shale samples. However, we found that general CNNs do not yield optimal performance due to insufficient training data and imbalanced objects in SEM images. This work has revised the U-Net architecture, a popular approach for biomedical image analyses, by incorporating a loss function that addresses the imbalance issue. Furthermore, we used the ensemble learning method to train multiple models and combined the results to improve the overall performance of segmentation. We prepared 2162 sub-images from raw SEM images in our experiments and divided them into training, validation, and testing datasets. The overall results show that our method improves the average Intersection over Union (IOU) of mineral objects from 0.49 to 0.58, compared to the original U-Net model. Our method can clearly distinguish each object from others with boundaries, even in highly imbalanced images. Training our models takes less than three minutes using a single GPU, while manual labeling can take up to three hours for each image. Furthermore, the method helps geoscientists gain insights quickly and effectively by building neural network models from a small dataset of SEM images.

58 GEOSCIENCES↗
DOE OSTI2025

Thermodynamic modeling of countercurrent chemical looping reverse water gas shift process for redox material screening

The reverse water gas shift (RWGS) reaction is a key pathway for CO 2 utilization, particularly within Power-to-X process chains aimed at sustainable fuel and chemical production. Countercurrent chemical looping (CL-RWGS) using non-stoichiometric oxides can overcome equilibrium limitations of conventional RWGS reactors, enabling significantly higher CO 2 conversions. However, modeling the limiting performance of such systems is challenging due to their multiphase nature and coupled spatial and temporal variation in chemical composition. In this work, we present a discretized batch equilibrium model that simulates CL-RWGS reactors as a series of localized equilibrium exchanges between gas and solid elements. The model is numerically stable, computationally efficient, and free of kinetic source terms, making it well-suited for parametric studies and system-level integration. It is validated against established convection–diffusion models and shown to predict reasonable upper bounds on experimental results. Application of the model to a range of oxygen carrier materials identifies cerium–zirconium solid solutions, particularly Ce 0.80 Zr 0.20 O 2 , as a promising class offering superior oxygen storage characteristics compared to state-of-the-art La 0.6 Sr 0.4 FeO 3 . This framework provides a robust platform for materials screening, reactor sizing, and performance optimization in chemical looping systems. The model implementation is available as open-source software to support further research and development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Effectiveness of PCE superplasticizers in calcined clay blended cements

Highlights: • Cements containing 0–40 wt% of a calcined clay rich in meta kaolin were studied. • The calcined clay decreases fluidity of the blended cements considerably. • In cement, the calcined clay adsorbs a large amount of Ca{sup 2+} ions. • A common HPEG polycarboxylate superplasticizer fluidizes OPC/CC blends best. • A zwitterionic PCE also fluidizes well and adsorbs in similar amounts as HPEG. The impact of a calcined clay (CC) rich in meta kaolin (~50 wt%) present in composite cements at 0–40% substitution rate for the clinker was studied relative to the dispersing force of different PCE superplasticizers. It was found that CC increases the water demand of the blended cements considerably (+85% for the 60:40 blend vs. neat OPC). Furthermore, PCEs which fluidize OPC best also provide optimal performance in CC blended cements, but require much higher dosages (in OPC/CC 60:40, 4–6 times as compared to neat OPC). In all systems, HPEG-PCE produced superior dispersing performance over anionic MPEG-PCEs. A mechanistic study involving zeta potential measurements revealed that the initially negatively charged calcined clay surface adsorbs huge amounts of Ca{sup 2+} ions from the pore solution, thus facilitating adsorption of anionic PCE superplasticizers. The results signify that commercially available PCE products can effectively fluidize OPC/CC blended cements.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine learning modeling and model predictive control of a closed-circuit reverse osmosis system

Closed-circuit reverse osmosis (CCRO) offers a flexible and energy-efficient alternative to conventional reverse osmosis by operating in a semi-batch mode that recycles brine, enabling higher recovery rates and reduced specific energy consumption (SEC). However, developing accurate, system-level dynamic models for CCRO remains challenging due to its nonlinear, multi-phase operation and sensitivity to variable feed water conditions. Traditional modeling approaches, such as NARMAX (nonlinear autoregressive moving average with exogenous inputs), often struggle to generalize across varying inlet feed concentrations, necessitating frequent parameter re-estimation and limiting their utility for real-time control applications. To address these limitations, we developed a long short-term memory (LSTM) neural network model trained on an extensive experimental data set from a CCRO pilot plant. The model accepts three inputs, feed flow rate, recirculation flow rate, and initial feed conductivity, and predicts three key outputs: reject conductivity, feed pump power draw, and recirculation pump power draw. We validated the LSTM model against experimental data, demonstrating its ability to distinguish between different feed conductivities and adapt to variable flow rates. Subsequently, we incorporated the LSTM model within a nonlinear model predictive control (MPC) scheme and conducted closed-loop simulations to optimize the integrated SEC (iSEC). In conclusion, the results project up to a 6% reduction in iSEC by using MPC to optimize performance over the entire experiment duration, without requiring any random excitation for data collection or parameter re-estimation.

Desalination↗
DOE OSTI2025

Corrosion resistant hot melt adhesive to bind metals

Hot melt adhesives (HMAs) play an important role in many industries, and their demand is expected to grow. HMAs don't require any solvents, and their application results in the formation of strong bonds with the substrate upon cooling within seconds. These properties differentiate them from liquid glues and make them preferable for practical application. Currently, commercial HMAs are used in bonding lightweight materials such as paper, polymers, and cartons, and have limited usage in areas necessitating the bonding of heavier objects like metals. Here, in this study, we report a design and testing of versatile platform comprising an ion-coordinating polymer and ionic fillers for performance optimization and understanding of structure–property relationships, enabling the rational design of HMAs with improved adhesion to metal surfaces. All-atom Molecular dynamics (MD) simulations and various characterization methods are used to elucidate the adhesion mechanism in model composite system containing polyethylene oxide mixed with chemically diverse salt particles. The maximum adhesion strength is found in composites with Al(OH) 3 and FeCl 3 fillers. Interestingly, the presence of Al(OH) 3 also provides a multifunctional anticorrosion property as measured electrochemically using the Tafel method. The discovered path to formulations with improved adhesion to metal surfaces constitutes an important step toward advancing HMAs for use in the structural and semi-structural metal work domain.

Adhesive and cohesive forces↗
DOE OSTI2016

Galerkin v. least-squares Petrov–Galerkin projection in nonlinear model reduction

Least-squares Petrov–Galerkin (LSPG) model-reduction techniques such as the Gauss–Newton with Approximated Tensors (GNAT) method have shown promise, as they have generated stable, accurate solutions for large-scale turbulent, compressible flow problems where standard Galerkin techniques have failed. Furthermore, there has been limited comparative analysis of the two approaches. This is due in part to difficulties arising from the fact that Galerkin techniques perform optimal projection associated with residual minimization at the time-continuous level, while LSPG techniques do so at the time-discrete level. This work provides a detailed theoretical and computational comparison of the two techniques for two common classes of time integrators: linear multistep schemes and Runge–Kutta schemes. We present a number of new findings, including conditions under which the LSPG ROM has a time-continuous representation, conditions under which the two techniques are equivalent, and time-discrete error bounds for the two approaches. Perhaps most surprisingly, we demonstrate both theoretically and computationally that decreasing the time step does not necessarily decrease the error for the LSPG ROM; instead, the time step should be ‘matched’ to the spectral content of the reduced basis. In numerical experiments carried out on a turbulent compressible-flow problem with over one million unknowns, we show that increasing the time step to an intermediate value decreases both the error and the simulation time of the LSPG reduced-order model by an order of magnitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A scalable multidimensional fully implicit solver for Hall magnetohydrodynamics

We propose an optimally performant fully implicit algorithm for the Hall magnetohydrodynamics (HMHD) equations based on multigrid-preconditioned Jacobian-free Newton-Krylov methods. HMHD is a challenging system to solve numerically because it supports stiff fast dispersive waves. The preconditioner is formulated using an operator-split approximate block factorization (Schur complement), informed by physics insight. We use a vector-potential formulation (instead of a magnetic field one) to allow a clean segregation of the problematic $\nabla$ x $\nabla$ x operator in the electron Ohm's law subsystem. This segregation allows the formulation of an effective damped block-Jacobi smoother for multigrid. We demonstrate by analysis that our proposed block-Jacobi iteration is convergent and has the smoothing property. The resulting HMHD solver is verified linearly with wave propagation examples, and nonlinearly with the GEM challenge reconnection problem by comparison against another HMHD code. We demonstrate the excellent algorithmic and parallel performance of the algorithm up to 16384 MPI tasks in two dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Large-scale fabrication of linear low density polyethylene/layered double hydroxides composite films with enhanced heat retention, thermal, mechanical, optical and water vapor barrier properties

Novel LDH intercalated with organic aliphatic long-chain anion was large-scale synthesized innovatively by high-energy ball milling in one pot. The linear low density polyethylene (LLDPE)/layered double hydroxides (LDH) composite films with enhanced heat retention, thermal, mechanical, optical and water vapor barrier properties were fabricated by melt blending and blowing process. FT IR, XRD, SEM results show that LDH particles were dispersed uniformly in the LLDPE composite films. Particularly, LLDPE composite film with 1% LDH exhibited the optimal performance among all the composite films with a 60.36% enhancement in the water vapor barrier property and a 45.73 °C increase in the temperature of maximum mass loss rate compared with pure LLDPE film. Furthermore, the improved infrared absorbance (1180–914 cm{sup −1}) of LLDPE/LDH films revealed the significant enhancement of heat retention. Therefore, this study prompts the application of LLDPE/LDH films as agricultural films with superior heat retention. - Graphical abstract: The fabrication process of LLDPE/LDH composite films. - Highlights: • LDH with basal spacing of 4.07 nm was synthesized by high-energy ball milling. • LLDPE composite films with homogeneous LDH dispersion were fabricated. • The properties of LLDPE/LDH composite films were improved. • LLDPE/LDH composite films show superior heat retention property.

36 MATERIALS SCIENCE↗