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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Tuning CO 2 uptake capacity in covalent organic frameworks via metal doping

Covalent organic framework (COF) structures have been synthesized and doped with Cu 2+ , Mn 2+ , and Zn 2+ . Incorporation of a phenol moiety increases metal doping capacity by 2–5% by mass, and results in increased CO 2 adsorption by as much as 40%, compared to undoped structures. Interestingly, gas uptake is improved even though the incorporation of cations in the pore lowers the overall surface area of the structures.

Root, Harrison Duane [Sandia National Laboratories↗
DOE OSTI2022

Spin-phonon dispersion in magnetic materials

Microscopic coupling between the electron spin and the lattice vibration is responsible for an array of exotic properties from morphic effects in simple non magnets to magnetodielectric coupling in multiferroic spinels and hematites. Traditionally, a single spin–phonon coupling constant is used to characterize how effectively the lattice can affect the spin, but it is hardly enough to capture novel electromagnetic behaviors to the full extent. Here, we introduce a concept of spin–phonon dispersion to project the spin moment change along the phonon crystal momentum direction, so the entire spin change can be mapped out. Different from the phonon dispersion, the spin–phonon dispersion has both positive and negative frequency branches even in the equilibrium ground state, which correspond to the spin enhancement and spin reduction, respectively. Our study of bcc Fe and hcp Co reveals that the spin force matrix, that is, the second-order spatial derivative of spin moment, is similar to the vibrational force matrix, but its diagonal elements are smaller than the off-diagonal ones. This leads to the distinctive spin–phonon dispersion. Furthermore, the concept of spin–phonon dispersion expands the traditional Elliott-Yafet theory in nonmagnetic materials to the entire Brillouin zone in magnetic materials, thus opening the door to excited states in systems such as CoF 2 and NiO, where a strong spin-lattice coupling is detected in the THz regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Advancing Continuous Manufacturing of Metal Organic Frameworks [Abstract]

InnaVenture has succeeded in developing a pilot-scale facility implementing a radically new concept for synthesis of metal-organic framework (MOF) materials based upon a patent-pending evaporative aerosolization-condensation process developed at PNNL. The successful synthesis of kilogram quantities of Ni-MOF-74 in InnaVenture’s facility represents a major step in the advancement of MOFs from being novelty materials to industrial adsorbents. Using this approach, fifteen kilograms of Ni-MOF-74 were synthesized for use in a demonstration adsorption chiller developed for the U.S. Navy. However, the evaporative condensation method for MOF synthesis has so far only been demonstrated for synthesizing MOFs under conditions where the reactants are part of a single homogeneous liquid phase solvent system. For InnaVenture to expand opportunities to support broader commercial applications of MOFs and related nanoporous materials (e.g., metal-aromatic frameworks (MAFs), covalent organic frameworks (COFs)), extension of the method to heterogeneous mixed phase conditions is essential. Examples of commercially promising MOFs that require such synthesis conditions include but are not limited to MIL-101, MIL-88B, MIL-100, MOF-801, MIL-160, MOF-841, and many others. InnaVenture has also informed PNNL that they need to address problems with the low density of MOF particles being generated in their fluidized reactor system. The purpose of this effort is to address both of these challenges.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Alternative Materials Literature Review: A Review of Alternative Materials for Xenon Capture in Comparison to AgZ-PAN

A collaborative literature review between Idaho National Laboratory (INL) and Pacific National Laboratory (PNNL) was conducted to research alternative metals/materials for xenon adsorption in gaseous effluents generated from used nuclear fuel (UNF) reprocessing. The review was conducted to research sorbents that could outperform silver mordenite (AgZ) at ambient temperature. The use of silver requires complex and expensive waste disposal processes due to it being an RCRA metal, therefore alternative materials need to be researched and evaluated. The report details two different types of sorbent material: alternative zeolite materials and non-zeolite-based materials (i.e., MOFs, COFs, etc.). This report documents a brief history of the materials, what testing has been conducted on them, and what results suggest the possibility of outperforming the silver-based materials. Sorbent performance characteristics such as durability, capacity, and operating temperatures were evaluated. The simplicity of the sorbents was also evaluated, meaning how they are acquired (synthesized vs. naturally abundant). Recommendations were made for the most promising sorbents based on available research in the subject area and these recommended sorbents will be tested in the upcoming fiscal year. The recommended sorbents that are zeolite based are CHA zeolites, ZIF-69, and Na-ETS-10. The recommended sorbents that are non-zeolite based are SBMOF-1 and CC3.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Covalent integration of polymers and porous organic frameworks

Covalent integration of polymers and porous organic frameworks (POFs), including metal-organic frameworks (MOFs), covalent organic frameworks (COFs) and hydrogen-bonded organic frameworks (HOFs), represent a promising strategy for overcoming the existing limitations of traditional porous materials. This integration allows for the combination of the advantages of polymers, i.e., flexibility, processability and chemical versatility etc., and the superiority of POFs, like the structural integrity, tunable porosity and the high surface area, creating a type of hybrid materials. These resulting polymer-POF hybrid materials exhibit enhanced mechanical strength, chemical stability and functional diversity, thus opening up new opportunities for applications across a large variety of fields, such as gas separation, catalysis, biomedical applications, environmental remediation and energy storage. In this review, an overview of synthetic routes and strategies on how to covalently integrate different polymers with various POFs is discussed, especially with a particular focus on methods like polymerization within, on and among POF structures. To investigate the unique properties and functions of these resultant hybrid materials, the characterization techniques, including nuclear magnetic resonance spectroscopy (NMR), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA), transmission electron microscopy (TEM) and scanning electron microscopy (SEM), gas adsorption analysis (BET) and computational modeling and machine learning, are also presented. The ability of polymer-POFs to manipulate the pore environments at the molecular level affords these materials a wide range of applications, providing a versatile platform for future advancements in material science. Looking forward, to fully realize the potential of these hybrid materials, the authors highlight the scalability, green synthesis methods, and potential for stimuli-responsive polymer-POF materials as critical areas for future research.

Hossain, Md Amjad↗
DOE OSTI2025

Mechanical and Tribological Performance of Additively Manufactured Nanocrystalline Aluminum via Cryomilling and Cold Spray

In this study, nanocrystalline (NC) aluminum (Al) and magnesium (Mg)-doped Al bulk components were fabricated using a hybrid manufacturing process that combines cryomilling and high-pressure cold spray (HPCS) additive deposition techniques. Yttria-stabilized zirconia (YSZ) was also added during the HPCS process to improve deposition efficiency and build-up thickness via peening. The evolution of morphology, crystallite size, and elemental composition of both cryomilled powders and cold-sprayed (CS’ed) components was systematically characterized using X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), and Transmission Electron Microscopy (TEM). Mechanical characterization was performed using Vickers microhardness and uniaxial tensile testing, while the tribological behavior was assessed using sliding wear tests under dry/lubricated conditions. XRD analysis revealed that increased cryomilling duration led to significant crystallite refinement, which directly correlated with enhanced hardness and strength. This mechanical strengthening was accompanied by an increase in coefficient of friction (COF) and lower wear rates. The results also showed that the Mg-doped Al exhibited superior hardness, tensile strength, and tribological performance compared to pure Al. The study further explores the underlying mechanisms responsible for these enhancements, highlighting the potential of solute-assisted grain boundary stabilization in tailoring high-performance NC Al alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Experimental Comparison of Elastomeric Materials for Hydraulic Seal Durability under Reciprocating Conditions

Wave Energy Converters (WECs) rely on hydraulic Power Take-Off (PTO) systems to transform the kinetic energy of ocean waves into electricity, where hydraulic seals play a critical role in preventing fluid leakage and ensuring watertight operation under harsh marine conditions. However, seal degradation due to wear, fatigue, and corrosion remains a key challenge limiting system reliability and increasing maintenance costs. In this study, the tribological performance of elastomeric materials for hydraulic sealing applications that are based on commercial polyurethane and custom-compounded Ethylene Propylene Diene Monomer (EPDM) is investigated. Using a CSM tribometer, reciprocating wear tests were conducted in accordance with ASTM G133 under dry sliding conditions, with normal loads ranging from 3 to 10 N, and sliding speeds of 10 to 30 mm/s. Coefficient of friction (COF), specific wear rate, and worn surface morphology are evaluated to understand how load, velocity, and material composition affect seal durability. Improved wear stability and high Shore A hardness (93–94) were demonstrated by the commercial thermoplastic polyurethane (Duralast 4203 and 4758). EPDM-based compounds showed different filler-dependent behaviors, formulations filled with carbon black (E3) had the lowest wear rate (1.45 × 10?4 mm³ N?¹ m?¹) and increased load-bearing capacity, while samples modified with silica and plasticizer (E4, E5) had better conformability and damping but less hardness. Compounded EPDMs showed wider deformation zones because of their lower modulus and filler-matrix interfacial fluctuations, while commercial grades exhibited shallower wear scars (= 380 µm), according to optical profilometry. The Archard model-based lifetime estimation showed that, under 10 N and 30 mm/s, operational endurance ranged from 3.1 to 6.2 years. Because of its low wear rate and steady interfacial behavior, E3 had the longest anticipated life. For medium-load hydraulic sealing applications, these results demonstrate the possibility of customized EPDM formulations as affordable substitutes for commercial polyurethanes. They also offer a quantitative foundation for material selection and lifespan prediction.

Durability↗
DOE OSTI2023

Surface acoustic wave sensor for refrigerant leakage detection

A SAW sensor is optimized for detection of refrigerant leakage in a refrigerant system or other gases, vapors, explosives or chemicals of interest. The SAW sensor includes a piezoelectric substrate; an interdigitated transducer deposited on the piezoelectric substrate, the interdigitated transducer having an input portion that receives input surface acoustic waves and an output portion that emits output surface acoustic waves; and a refrigerant sensor film located between the input portion and the output portion of the interdigitated transducer, the refrigerant sensor film including a sorbent material that is selected for preferential adsorption of a target refrigerant over atmospheric gases. Adsorption of the target refrigerant by the sorbent material results in a frequency shift of a frequency of the output surface acoustic waves relative to a frequency of the input surface acoustic waves. The sorbent material may be a metal organic framework (MOF) material, a covalent organic framework (COF) material, a porous organic cage or organic macrocyles such as calix [n] arene and its related derivatives.

Kunapuli, Raghuit Prasad↗
DOE OSTI2025

Symmetry is the Key to the Design of Reticular Frameworks

De novo prediction of reticular framework structures is a challenging task for chemists and materials scientists. Herein, a computational workflow that predicts a list of possible reticular frameworks based on only the connectivity and symmetry of node and linker building blocks is presented. This list is ranked based on the occurrence of topologies in known structures, thus providing a manageable number of structures that can be optimized using density functional theory, and inform future experiments. This workflow is broadly applicable, correctly predicts known reticular materials, and furthermore identifies novel unknown phases for some systems.

COF↗
DOE OSTI2021

A temperature profile diagnostic for radiation waves on OMEGA-60

Predicting and matching radiation wave propagation with computational models has proven difficult. Information provided by experiments studying radiation flow has been limited when only radiation breakout is measured. We have developed the COAX (co-axial) diagnostic platform to provide spatial temperature profiles of a radiation wave through low density foams as a more detailed constraint for simulations. COAX uses a standard, laser-driven OMEGA-60 halfraum to drive radiation down a titanium-laden silicon oxide foam. Point-projection X-ray absorption spectroscopy perpendicular to the radiation flow measures the spatial profile of titanium ionization. The spectroscopic measurement utilizes a broadband capsule backlighter. Imaging and streak spectroscopy are used to characterize the size and spectrum of this source. Radiography provides an additional constraint by capturing the developing shock as the radiation flow becomes subsonic. The DANTE diagnostic is used to measure the halfraum temperature. Here, we provide a spectroscopic analysis of COAX data to determine temperature, and we describe experimental sources of uncertainty. The temperature is obtained by comparison to multi-temperature synthetic spectra post-processed from radiation-hydrodynamics simulations. Quantitative comparison between data and synthetic spectra generated from temperature profiles at relevant simulation times enable determination of a peak temperature of 114 ± 8 eV at 265 ± 22.4 μm from the halfraum. This represents an improvement over the temperature uncertainties of previous radiation flow experiments. Further refinements to the spectroscopic analysis could achieve ±4 eV. The combination between space-resolved spectroscopy and radiography enables us to determine the distance from the halfraum of both the radiation front and the shock front at the time of measurement. For the example shown in this paper the radiation front position is 600–630 μm at 3.43 ± 0.16 ns and the shock front position is 633 μm at 3.3 ± 0.24 ns.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Detailed temperature diagnostic studies for Radishock and COAX experiments

Spectral diagnostics provide a powerful probe of high energy-density physics experiments. By shining an x-ray source on a target, absorption features can be used to determine accurate temperature profiles of that target material. Many studies produce a single temperature/density measurement by fitting these observed spectra. This paper demonstrates how, by leveraging detailed simulations, we can not only measure the average temperature and density, but the full density and temperature profiles. To do so, we must conduct a careful analysis of the uncertainties in the diagnostic measurement. Here we discuss the characteristics and associated uncertainties of the spectral diagnostic used in the COAX, Radishock and OuTi experiments, ultimately demonstrating how these detailed studies increase the potential of this powerful probe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Selective scandium ion capture through coordination templating in a covalent organic framework

The use of coordination complexes within covalent organic frameworks can significantly diversify the structures and properties of this class of materials. In this report we combined coordination chemistry and reticular chemistry by preparing frameworks that consist of a ditopic (p-phenylenediamine) and mixed tritopic moieties-an organic ligand and a scandium coordination complex of similar sizes and geometries, both bearing terminal phenylamine groups. Changing the ratio of organic ligand to scandium complex enabled the preparation of a series of crystalline covalent organic frameworks with tunable levels of scandium incorporation. Removal of scandium from the material with the highest metal content subsequently resulted in a 'metal-imprinted' covalent organic framework that exhibits a high affinity and capacity for Sc 3+ ions in acidic environments and in the presence of competing metal ions. In particular, the selectivity of this framework for Sc 3+ over common impurity ions such as La 3+ and Fe 3+ surpasses that of existing scandium adsorbents.

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

Inferring the temperature profile of the radiative shock in the COAX experiment with shock radiography, Dante, and spectral temperature diagnostics

Predicting and modeling the behavior of experiments with radiation waves propagating through low-density foams require a detailed quantification of the numerous uncertainties present. In regimes where a prominent radiative shock is produced, key dynamical features include the shock position, temperature, and curvature and the spatial distribution and temperature of the corresponding supersonic radiation wave. The COAX experimental platform is designed to constrain numerical models of such a radiative shock propagating through a low-density foam by employing radiography for spatial and shock information, Dante for characterizing the x-ray flux from the indirectly driven target, and a novel spectral diagnostic designed to probe the temperature profile of the wave. In this work, we model COAX with parameterized 2D simulations and a Hohlraum-laser modeling package to study uncertainties in diagnosing the experiment. The inferred temperature profile of the COAX radiation transport experiments has been shown to differ from simulations more than expected from drive uncertainties that have been constrained by simultaneous soft x-ray flux and radiography measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Roadmap for the exposé of radiation flows (Xflows) experiment on $\mathrm{NIF}$

Here, the goal of the Xflows experimental campaign is to study the radiation flow on the National Ignition Facility (NIF) reproducing the sensitivity of the temperature (±8 eV, ±23 μm) and density (±11 mg/cc) measurements of the COAX platform. This new platform will enable future astrophysical experiments involving supernova shock breakout, such as Radishock on OMEGA-60, and stochastic media (such as XFOL on OMEGA). Greater energy and larger physical scale on NIF will enable a greater travel distance of radiation flow, higher density, and more manufacturable foams and enable exploration of a greater range of radiation behavior than achievable in the prior OMEGA experiments. This publication will describe the baseline configuration for the Xflows experimental campaign and the roadmap to achieve its primary objectives.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Design of experiments to spectroscopically characterize radiation flow in stochastic media

Precise characterization of experimental radiation flow is required to validate the high energy density physics models, numerical methods, and codes that are used to simulate radiation-hydrodynamics phenomena such as thermal radiation transport in stochastic media. The Cassio code is used to simulate thermal radiation flow through inhomogeneous, stochastic-media-foam configurations containing optically thick clumps dispersed within an optically thin background aerogel. Cassio can model small inhomogeneous problems directly, but most problems require approximations to meet computer limitations on run-times and memory usage. Various examples of these approximations are methods that produce, in one calculation, an ensemble-averaged solution and associated standard deviation; reduced spatial dimensionality with approximate geometries; and full material homogenization with no geometric detail. Cassio simulations are used to design experiments at the OMEGA-60 Laser Facility that can measure the radiation flow using the spatially resolved COAX absorption spectroscopy diagnostic. The experimental platforms flow radiation through foam targets ranging from a background-only aerogel, to a single configuration of a specified stochastic medium, to a fully homogenized foam of the background and clump materials. Under constant total clump mass, larger clumps (here, larger than 10 μm diameter) will mix more slowly with the background such that the bulk radiation flow is faster than it would be in a fully homogenized material. The COAX platform can be used to infer temperature and density profiles in both the background material and clumps, simultaneously, and therefore to differentiate radiation flow in a range of stochastic and homogeneous media.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Probing shocks interacting with radiation waves with the Radishock experiment

Both radiation flows and shocks have been extensively studied in the laboratory in the past few decades due to their critical roles in many astrophysical and high-energy density physics processes. In the Radishock experiment, a halfraum-powered radiation wave is driven into a low-density foam and interacts with an ablatively driven, counter-propagating shock. The interacting waves produce a spike in energy density with a temperature greater than the local temperature of the individual waves. As in the successful predecessor experiment, COAX, the primary diagnostic uses absorption spectroscopy at many locations down the cylindrical target, enabling a spatial temperature inference of the radiation wave and its interactions with the shock. Combined with a radiography diagnostic that is capable of imaging the shock and interaction features, we are able to study and inform model predictions of the interaction spike phenomenon. We describe the underlying physics behind the shock interactions with the radiation front and the implications of this experimental study for a broad range of astrophysical phenomena.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗