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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Unblocking a rigid purine MOF for kinetic separation of xylenes

The separation of xylene isomers still remains an industrially challenging task. Here, we synthesized and studied porous purine-based metal–organic frameworks (MOFs) for their potential in xylene separations. In particular, Zn(purine)I showed excellent para-xylene/ortho-xylene separation capability with a diffusion selectivity of 6 and high equilibrium adsorption selectivity as indicated by coadsorption experiments. This high selectivity is attributed to the shape and size of the channel aperture within the rigid framework of Zn(purine)I.

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

CLDERA-E3SM

SAND2025-03846O CLDERA-E3SM enhances the E3SMv2 model by adding new options such as complete stratospheric volcanic aerosol representation and idealized physics model configuration for the atmosphere component. CLDERA-E3SM also allows for aerosol source emission specification, which is a powerful method for tracking aerosol and its climate impacts in E3SMv2. This new code better represents stratospheric sulfate aerosol and includes modifications such as changes to the default aerosol size distributions and to stratospheric aerosol microphysical treatment, which allows stratospheric sulfate aerosol to grow larger than in the default E3SMv2. New aerosol source tagging can be customized to separate the global emission of select aerosol tracers—such as sulfate, black carbon, and organic carbon aerosol—into a new, user specified list of sources. It also includes idealized simulations of the atmosphere and volcanic aerosol tracers. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Hillman, Benjamin↗
DOE OSTI2023

High Inlet Temperature Combustor for Direct-Fired Supercritical Oxy-Combustion

It is envisioned that supercritical CO 2 (sCO 2 ) electric power plant efficiencies can exceed 52% with 99% carbon capture using direct-fired oxy-combustion. Such efficiencies would be competitive with Natural Gas Combined Cycles (NGCC) and operate with nearly zero carbon emissions. To achieve high plant efficiencies, turbine inlet conditions must approach 1,200 °C at 250 bar. Such conditions, while desirable from a systems perspective, exceed the current state of the art in turbine design and materials qualification. The team of Southwest Research Institute ® (SwRI ® ), Georgia Institute of Technology (Georgia Tech), Spectral Energies, LLC (Spectral), GE Global Research (GE-GRC), and the University of Central Florida (UCF) sought to demonstrate an intermediate step toward these high efficiency plants with the development of a 1 MWth, subscale direct-fired oxy-fuel combustor. The efforts focused largely on the development of an auto-ignition based combustion system capable of providing the targeted 1200 °C and the pilot-scale plant to operate the combustor. While the project was stopped short of the commissioning and demonstration work, the advances made in this effort will reduce risks associated with chemical kinetics, thermal management, water separation, flue gas cleanup, materials selection, and corrosion in future demonstration efforts for the direct-fired oxy-fuel combustion cycles. The following report documents the design, analysis, and installation efforts completed during the project periods of performance.

03 NATURAL GAS↗
DOE OSTI2025

Using Neural Networks for Low Energy Reconstruction and Neutron Identification in the MicroBooNE LArTPC

Identifying and reconstructing final-state neutrons from neutrino interactions in Liquid Argon Time Projection Chambers (LArTPCs) will enhance future oscillation measurements by recovering missing energy and improving neutrino interaction channel identification. However, neutrons are challenging to reconstruct as the majority leave only small, isolated charge signatures known as blips. Here we present initial efforts to identify neutrons in the MicroBooNE LArTPC with low energy protons from neutron-argon inelastic interactions that present as blips below the traditional tracking threshold in the TPC. Unlike for tracks, there is no algorithmic method to determine direction for blips since they span only a few wires. Therefore, we developed and trained a Recurrent Neural Network (RNN) to reconstruct the directionality of proton-induced blips, allowing us to separate signal from background by selecting blips that point back to the neutrino vertex. The model achieves a preliminary average angular resolution of 17 degrees when tested on a simulated sample of protons over 6 MeV in kinetic energy. This novel tool will enhance neutron detection in LArTPCs and expand a broad range of other low-energy physics searches such as for solar and supernova neutrinos.

Silva, Liani Isabel [Unlisted, US]↗
DOE OSTI2020

Isotope separation methods and systems

Methods and systems for the separation of isotopes from an aqueous stream are described as can be utilized in one embodiment to remove and recover tritium from contaminated water. Methods include counter-current flow of an aqueous stream on either side of a separation membrane. The separation membrane includes an isotope selective layer (e.g., graphene) and an ion conductive supporting layer (e.g., Nafion®). An electronic driving force encourages passage of isotopes selectively across the membrane to enrich the flow in the isotopes.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

Functionalized coating polymers and uses thereof

The present invention relates to functionalized polymers useful for coating surfaces, such as the internal bore of a column. In particular embodiments, such functionalized polymers provide a selective stationary phase useful for separating and detecting organophosphorous agents. Methods of using such polymers are also described herein.

Whiting, Joshua J.↗
DOE OSTI2023

Process for ultra-sensitive quantification of target analytes in complex biological systems

Antibody-free processes are disclosed that provide accurate quantification of a wide variety of low-abundance target analytes in complex samples. The processes can employ high-pressure, high-resolution chromatographic separations for analyte enrichment. Intelligent selection of target fractions may be performed via on-line Selected Reaction Monitoring (SRM) or off-line rapid screening of internal standards. Quantification may be performed on individual or multiplexed fractions. Applications include analyses of, e.g., very low abundance proteins or candidate biomarkers in plasma, cell, or tissue samples without the need for affinity-specific reagents.

Shi, Tujin↗
DOE OSTI2022

Polybenzimidazole-derived carbon molecular sieve hollow fiber membranes with tailored oxygen selective transport

Polymer membrane carbonization is a promising strategy to obtain carbon molecular sieve (CMS) membrane materials with tailorable cavity size distributions for high gas selectivities beyond that attained from traditional polymer membrane materials. Despite their already demonstrated exceptional separation performance characteristics for several gas separation applications (e.g. CO 2 /CH 4 and H 2 /CO 2 ), further development of CMS membranes having high O 2 /N 2 perm-selectivity for energy-efficient high-purity O 2 production has proven challenging. Herein, we explore CMS hollow fiber membranes (HFMs) derived from highly rigid and tightly-packed polybenzimidazole (PBI) materials. Nearly defect-free PBI-derived CMS HFMs were fabricated and evaluated for O 2 /N 2 separation performance for the first time. The micro-structural and O 2 selective gas separation characteristics of PBI-CMS HFMs pyrolyzed at different pyrolysis conditions were intensively studied. With rigorous carbonization protocol optimization, we obtained highly O 2 permselective PBI-CMS HFMs having O 2 /N 2 selectivities approaching 14, enabling high purity O 2 production. The PBI-CMS HFM O 2 /N 2 separation performance dependence on operating conditions (e.g. temperature and feed pressure) are reported.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Origins of Lithium/Sodium Reverse Permeability Selectivity in 12-Crown-4-Functionalized Polymer Membranes

Direct lithium extraction via membrane separations has been fundamentally limited by lack of monovalent ion selectivity exhibited by conventional polymeric membranes, particularly between sodium and lithium ions. Recently, a 12- Crown-4-functionalized polynorbornene membrane was shown to have the largest lithium/sodium permeability selectivity observed in a fully aqueous system to date. Using atomistic molecular dynamics simulations, we reveal that this selectivity is due to strong interactions between sodium ions and 12-Crown-4 moieties, which reduce sodium ion diffusivity while leaving lithium ion mobility relatively unaffected. Furthermore, the ion diffusivities in the membrane, when scaled by their respective solution diffusivities and free ion fractions, can be collapsed to an almost universal relationship depending on solvent volume fraction.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interfacial electroneutrality controls transport of asymmetric salts through charge-patterned mosaic membranes

Membranes that selectively enhance target solute permeation while rejecting competing species are essential for precision separations. This study introduces charge-patterned mosaic membranes (CMMs) that selectively transport divalent asymmetric salts by leveraging a net-neutral membrane–solution interface. This mechanism, dictated by the charge ratio of positive and negative domains on the membrane surface and the balance of cations and anions in the salt, is supported by analytical, numerical, and experimental results. Analytical solutions identified cationic domain coverages (f + ) of 33%, 50%, and 66% as optimal for the selective transport of +2:−1 salts, +1:−1 salts, and +1:−2 salts, respectively, under conditions where the pattern size (L) is significantly larger than the Debye length. Numerical simulations and experiments using CMMs with alternating charged-stripes inkjet-printed onto nanostructure copolymer substrates confirmed these findings. By varying stripe widths to control f + , pressure-driven filtration experiments demonstrated selective enrichment of MgCl 2 and K 2 SO 4 at the predicted f + values, with deviations from these values leading to salt rejection. These results highlight the pivotal role of a net-neutral interface in enabling asymmetric salt enrichment. This study positions CMMs as a versatile platform for tuning ion selectivity, addressing challenges in resource recovery, water treatment, and precision separations.

additive manufacturing↗
DOE OSTI2025

Bridging the length scales in ionic separations via data-driving machine learning

We pursued a data science driven machine learning (ML) approach that blended molecular scale attributes informed from molecular dynamics (MD) simulation and materials properties to the selectivity and energy efficiency in targeted ionic separations using electric fields. The model mixtures investigated for ionic separations are pH sensitive and include organic acids, silica and boron, transition metals, such as copper and chromium. There were two major research thrusts of this project. Firstly, we investigated surrogate models and deep learning that relate material chemistries and structures to selective transport of ionic species under applied electric fields. Secondly we investigated how the bipolar junction interfacial design and water dissociation catalyst in bipolar membranes affect reverse bias polarization behavior and pH modulation in deionization platforms as a function of the platform operating parameters (e.g., cell voltage, residence time, and salt feed concentration). As a result of this work, we also were able to start a new direction, namely ML models for molecular design of surfactants.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Understanding the performance of membrane for direct air capture of CO 2

Abstract Direct air capture (DAC) of CO 2 is becoming increasingly important for reducing greenhouse gas concentrations in the atmosphere. However, the cost and energy requirements associated with DAC make it less economically feasible than carbon capture from flue gases. While various methods like solid sorbents and gas–liquid absorption have been explored for DAC, membrane processes have only recently been investigated. The objective of this study is to examine the separation performance of a membrane unit for capturing CO 2 from ambient air. The performance of a membrane depends on several factors, including the composition of the feed gas, pressure ratio, material selectivity, and membrane area. The single‐stage separation process with the co‐current flow and constant permeability flux model is evaluated using a commercial module integrated with a process simulator to separate a binary mixture of carbon dioxide and nitrogen to assess the sensitivity of selectivity on purity and recovery of CO 2 in permeate, and power requirement. Additionally, three levels of CO 2 reduction from the feed stream to the retentate stream (25%, 50%, and 75%) are studied. A trade‐off between purity and recovery factor is observed, and achieving high purity in permeate requires high concentration in the retentate.

Panja, Palash↗
DOE OSTI2022

Phosphoric acid pre-treatment to tailor polybenzimidazole membranes for vanadium redox flow batteries

We repot vanadium redox flow batteries (VRFBs) use ion-selective membranes for transporting ionic species while separating the positive and negative electrolytes. In this paper, we report phosphoric acid doped polybenzimidazole (PBI) membranes that yield high ionic selectivity and conductivity in VRFBs. The phosphoric acid pre-treatment swells the PBI matrix irreversibly and increases its sulfuric acid doping in VRFB electrolytes. The pre-treated membranes show comparable area resistance with Nafion-212 with better selectivity towards vanadium ions. A low resistance was obtained with a reduced membrane thickness, which can reduce the overall cost of materials. The VRFB using an optimized phosphoric acid pre-treated PBI membrane demonstrates coulombic, voltage, and energy efficiencies of 99.7, 90.3, and 90.0%, respectively, at 40 mA cm -2 while achieving ~40% higher discharge capacity compared to Nafion-212. Furthermore, the VRFB cell shows excellent cycling stability, i.e., only 6.8% or 0.068% per cycle capacity decay for 100 cycles while maintaining coulombic efficiency at >99.9% (98.5% coulombic efficiency for Nafion-212 with a capacity decay of 0.42% per cycle) proving the effectiveness of pre-treatment of phosphoric acid on PBI membranes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fluoroarene Separations in Metal-Organic Frameworks with Two Proximal Mg 2+ Coordination Sites

Fluoroarenes which are widely used in medicinal, agricultural, and materials chemistry, and yet their production remains a critical challenge in organic synthesis. Indeed, the nearly identical physical properties of these vital building blocks hinders their purification by traditional methods, such as flash chromatography or distillation. As a result, the Balz-Schiemann reaction is currently employed to prepare fluoroarenes instead of more atom-economical C-H fluorination reactions, which produce inseparable mixtures of regioisomers. Herein, we propose an alternative solution to this problem: the purification of mixtures of fluoroarenes using metal-organic frameworks (MOFs). Specifically, we demonstrate that controlling the interaction of fluoroarenes with adjacent coordinatively unsaturated Mg 2+ centers within a MOF enables the separation of fluoroarene mixtures with unparalleled selectivities. Liquid-phase multicomponent equilibrium adsorption data and breakthrough measurements coupled with van der Waals-corrected density functional theory calculations reveal that the materials Mg 2 (dobdc) (dobdc 4- = 2,5-dioxidobenzene-1,4-dicarboxylate) and Mg 2 ( m -dobdc) ( m -dobdc 4- = 2,4-dioxidobenzene-1,5-dicarboxylate) are capable of separating the difluorobenzene isomers from one another. Additionally, these frameworks facilitate the separations of fluoroanisoles, fluorotoluenes, and fluorochlorobenzenes. In addition to enabling currently unfeasible separations for the production of fluoroarenes, our results suggest that carefully controlling the interaction of isomers with not one but two strong binding sites within a MOF provides a general strategy for achieving challenging liquid-phase separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Selective Uptake of Ethane/Ethylene Mixtures by UTSA-280 is Driven by Reversibly Coordinated Water Defects

The metal–organic framework (MOF) UTSA-280 has been shown previously to separate ethane/ethylene mixtures. We show that this separation is kinetic; if full equilibrium is reached, the MOF is not selective. The time scales associated with this kinetic separation are sufficient to make the material potentially interesting for practical separations. The observation of kinetic separation is surprising because the MOF’s one-dimensional (1D) channels are small enough that molecular motion along the channels would be expected to take place by single-file diffusion, which is not observed. We show using a combination of experimental and modeling techniques that diffusion of molecules between adjacent 1D channels through local defects associated with coordinated water molecules allows net mixing of molecules and, moreover, that this process is potentially responsible for the selective nature of the observed kinetic separation. We show how activation and regeneration conditions play an essential role in controlling the density of these local defects.

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

Actinide Separation Inspired by Self-Assembled Metal–Polyphenolic Nanocages

The separation of actinides has a vital place in nuclear fuel reprocessing, recovery of radionuclides, and remediation of environmental contamination. Here we propose a new paradigm of nanocluster-based actinide separation, namely, nanoextraction, that can achieve efficient sequestration of uranium in an unprecedented form of giant coordination nanocages using a cone-shaped macrocyclic pyrogallol[4]arene as the extractant. The U 24 -based hexameric pyrogallol[4]arene nanocages with distinctive [U 2 (PG) 2 ] binuclear units (PG = pyrogallol) that rapidly assembled in situ in monophasic solvent were identified by single-crystal X-ray diffraction, MALDI-TOF mass spectrometry, NMR spectroscopy, and small-angle X-ray and neutron scattering. Furthermore, comprehensive biphasic extraction studies showed that this novel separation strategy has enticing advantages such as fast kinetics, high efficiency, and good selectivity over lanthanides, thereby demonstrating its potential for efficient separation of actinide ions.

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

MUSE adaptive-optics spectroscopy confirms dual active galactic nuclei and strongly lensed systems at sub-arcsec separation

The novel Gaia multi peak (GMP) technique has proven to be able to successfully select dual and lensed active galactic nuclei (AGN) candidates at sub-arcsecond separations. Both populations are important because dual AGN represent one of the central, still largely untested, predictions of ΛCDM cosmology, and compact lensed AGN allow us to probe the central regions of the lensing galaxies. In this work, we present high-spatial-resolution spectroscopy of 12 GMP-selected systems. We used the adaptive-optics assisted integral-field spectrograph MUSE at the VLT to resolve each system and investigate the nature of each component. All targets show the presence of two components confirming the GMP selection. We classify 4 targets as dual AGN, 3 as lensed quasar candidates, and 5 as a chance alignment of a star and an AGN. With separations ranging from 0.30″ to 0.86″, these dual and lensed systems are among the most compact systems discovered to date at z > 0.5. This is the largest sample of distant dual AGN with sub-arcsecond separations ever presented in a single paper.

Scialpi, M. (ORCID:0009000651004986)↗