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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Size-Selective Nanoporous Atomically Thin Graphene Separators for Lithium–Sulfur Batteries

Lithium–sulfur batteries (LSBs) are extensively researched for their high energy densities but are hindered by the lithium polysulfide (LiPS) shuttling effect, which results in poor cyclability. A popular mitigation strategy is separator modification, where a LiPS trapping material is slurry-coated onto a conventional microporous polypropylene (PP) separator. This additional mass and volume unfortunately compromise the overall energy density of the LSB. This study aims to take a separator modification approach that avoids this issue. Nanoporous atomically thin membranes (NATMs) made of graphene are gaining attention for their scalable synthesis, tunable pore size, and negligible pore length. Herein, we apply a well-characterized graphene NATM for reasons similar to those of a size-selective interlayer in LSBs. The tailored pore size of ∼0.7–1.0 nm and atomic thinness facilitate the passage of Li + (solvated ionic diameters ∼0.54–1.26 nm) and blockage of larger LiPS (solvated ionic diameters ∼0.81–1.69 nm) without adding significant impedances or mass. The sulfur confinement is confirmed through scanning electron microscopy and energy-dispersive X-ray spectroscopy elemental analysis of the Li anode. An LSB with a NATM@PP separator shows virtually no capacity loss over 150 cycles, demonstrating efficacy of size-selective molecular sieving using NATMs in LSBs.

battery separator↗
DOE OSTI2025

Interphase Engineering Enabled by Using a Separator with Electrochemically Active Carbazole Polymers for Lithium-Ion Batteries

Separators are generally considered inert components in lithium-ion batteries. In the past, some electroactive polymers have been successfully applied in separator modifications for overcharge protection or as acid scavengers. This study highlights the first use of two “electroactive” carbazole polymers (copolymer 9-phenyl-9H-carbazole-phenyl [PCP] and poly(9-vinylcarbazole) [PVC]), which were each applied separately as coatings on the cathode-facing side of commercial Celgard 2325 separators, respectively, to enhance the cycling performance of 0.3Li 2 MnO 3 ·0.7LiMn 0.5 Ni 0.5 O 2 //graphite (LMR-NM//Gr) full cells through interphase engineering. The team observed an irreversible polymer oxidation process of the carbazole-functionalized polymers—occurring only during the first charge—for the modified separator cells, and the results were confirmed by dQ/dV analysis, cyclic voltammetry measurements, and nuclear magnetic resonance characterizations. During this oxidation, carbazole polymers participate in the process of interphase formation, contributing to the improved cycling performance of LMR-NM//Gr batteries. Particularly, oxidation takes place at voltages of ~4.0 and ~3.5 V when PCP and PVC are used as separator coatings, which is highly irreversible. Further postmortem examinations suggest that the improvements using these modified separators arise from the formation of higher-quality and more inorganic SEI, as well as the beneficial CEI enriched in LixPOyFz. These interphases effectively inhibit the crosstalk effect by reducing TM dissolution.

carbazole↗
DOE OSTI2024

In-situ ionothermal synthesis of nanoporous carbon/oxide composites: A new key to functional separators for stable lithium-sulfur batteries

Lithium-sulfur batteries (LSBs) with high energy density are promising for energy storage. However, conventional polypropylene-based separator cannot avoid polysulfides shuttling which impedes the practical application of LSBs. Herein, an in-situ ionothermal synthesis strategy that concurrently applies ionic liquid as the solvent, template and high-yield carbon source is proposed for the facile preparation of nanoporous carbon/oxide composite separator modifiers. The composites exhibit features of high polarity, self doping, oxygen vacancy, heteroatom doping, abundant defects and high electronic conductivity. Theoretical and experimental studies suggest that the composites can efficiently trap and convert polysulfides for high-performance LSBs. Indeed, in the composite-modified LSBs with next-generation roll-to-roll dry-processed high-loading sulfur cathodes, enhanced performance is achieved, revealing the effectiveness of the composites as functional materials towards separator modification. Therefore, the proposed strategy and its delivered nanoporous composites exhibit excellent versatility and practicality for high-performance LSBs.

25 ENERGY STORAGE↗
DOE OSTI2021

Nucleobase-Functionalized Poly(alkylthiophene)s: One-Pot, Sequential Direct Arylation Polymerization and Deprotection, and Surface Modification for Oil–Water Separations

Direct arylation polymerization (DArP) has emerged as an environmentally friendly, atom efficient method of synthesizing a variety of conjugated polymers. In this work, we report a one-pot approach consisting of DArP followed by Boc deprotection to synthesize a functional, surface-active adenine-containing poly(alkylthiophene). Careful control over the polymerization temperature enables the one-pot polymerization and deprotection strategy for synthesis, with quantitative (>99%) Boc deprotection achieved in 24 h. This temperature-controlled synthesis method reduces extra purification and isolation steps, which makes the total synthesis more efficient and practical, and allows higher molecular weight polymer to be made. We quantify the hydrogen bonding ability of the resulting adenine-containing polythiophene, T Ad -tT 4h , by 1 H NMR host–guest titration studies and analyze the results with the Benesi–Hildebrand model, yielding an association constant of 18.7 M –1 between alkylated thymine and T Ad -tT 4h . We demonstrate that T Ad -tT 4h robustly modifies the surface of cellulosic filter paper (CFP), and the modified cellulosic filter paper, CFP-T Ad -tT 4h , is an effective oil–water separatory filter with superhydrophobic properties (water contact angle (CA) ~151°). The utility of hydrogen bonding interactions between adenine and cellulose highlights the importance of side-chain engineering for creating functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modification of ZIF‐8 Membranes for Gas Separation Using X‐ray Radiation

Here, we report an X-ray radiation-induced modification of the structure and gas permeation behavior of ZIF-8 membranes. With 300 min irradiation time, CO 2 permeance decreases by only 9 %, while N 2 and CH 4 permeances reduce by 75 and 65 %, respectively, leading to 3.7- and 2.6-fold enhancements in ideal selectivity for CO 2 /N 2 and CO 2 /CH 4 .

ZIF-8 membranes↗
DOE OSTI2024

Modification of ZIF‐8 Membranes for Gas Separation Using X‐ray Radiation

Abstract We report an X‐ray radiation‐induced modification of the structure and gas permeation behavior of ZIF‐8 membranes. With 300 min irradiation time, CO 2 permeance decreases by only 9 %, while N 2 and CH 4 permeances reduce by 75 and 65 %, respectively, leading to 3.7‐ and 2.6‐fold enhancements in ideal selectivity for CO 2 /N 2 and CO 2 /CH 4 .

Lee, Dennis T.↗
DOE OSTI2024

Biomass Attributes and Attribute Modifications Affecting Systems and Methods to Separate and Fractionate

Chemical and physical heterogeneity in biomass feedstocks such as agricultural or forestry residues is due to substantial differences in plant tissue types. These differences can contribute significant challenges to handling, preprocessing, and conversion in biorefining processes. An understanding of this chemical and physical heterogeneity can be used to inform fractionation technologies that could facilitate more streamlined processing and potentially be employed to yield multiple co-product streams for a single feedstock. In this chapter, the motivation and scope of biomass fractionation is first outlined. Physical and chemical properties of biomass feedstocks, along with their distribution and diversity within plants, are next discussed with respect to how these differences can be exploited in a fractionation process. A summary of some of the key physical principles that allow for fractionation is next covered along with how these physical principles are exploited in equipment designs. Examples from the literature are briefly discussed that highlight how these approaches can be employed to achieve processing objectives. Several case studies on physical fractionation of corn stover and forestry residues are presented that illustrate how integrated fractionation processes could be employed. Lastly, prospects and potential economic drivers for adoption of biomass fractionation technologies are discussed.

09 BIOMASS FUELS↗
DOE OSTI2024

Biomass Attributes and Attribute Modifications Affecting Systems and Methods to Separate and Fractionate. In: Handbook of Biorefinery Research and Technology

Chemical and physical heterogeneity in biomass feedstocks such as agricultural or forestry residues is due to substantial differences in plant tissue types. These differences can contribute significant challenges to handling, preprocessing, and conversion in biorefining processes. An understanding of this chemical and physical heterogeneity can be used to inform fractionation technologies that could facilitate more streamlined processing and potentially be employed to yield multiple co-product streams for a single feedstock. In this chapter, the motivation and scope of biomass fractionation is first outlined. Physical and chemical properties of biomass feedstocks, along with their distribution and diversity within plants is next discussed with respect to how these differences can be exploited in a fractionation process. A summary of some of the key physical principles that allow for fractionation is next covered along with how these physical principles are exploited in equipment designs. Examples from the literature are briefly discussed that highlight how these approaches can be employed to achieve processing objectives. Several case studies on physical fractionation of corn stover and forestry residues are presented that illustrate how integrated fractionation processes could be employed. Finally, prospects and potential economic drivers for adoption of biomass fractionation technologies are discussed.

Biomass chemical properties↗
DOE OSTI2023

Theoretical Examination of the Hydroxide Transport in Cobaltocenium-Containing Polyelectrolytes

Polymers incorporating cobaltocenium groups have received attention as promising components of anion-exchange membranes (AEMs), exhibiting a good balance of chemical stability and high ionic conductivity. In this work, we analyze the hydroxide diffusion in the presence of cobaltocenium cations in an aqueous environment based on the molecular dynamics of model systems confined in one dimension to mimic the AEM channels. In order to describe the proton hopping mechanism, the forces are obtained from the electronic structure computed at the density-functional tight-binding level. We find that the hydroxide diffusion depends on the channel size, modulation of the electrostatic interactions by the solvation shell, and its rearrangement ability. Hydroxide diffusion proceeds via both the vehicular and structural diffusion mechanisms with the latter playing a larger role at low diffusion coefficients. The highest diffusion coefficient is observed under moderate water densities (around half the density of liquid water) when there are enough water molecules to form the solvation shell, reducing the electrostatic interaction between ions, yet there is enough space for the water rearrangements during the proton hopping. Furthermore, the effects of cobaltocenium separation, orientation, chemical modifications, and the role of nuclear quantum effects are also discussed.

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

Improved methods for separation of Cobalt, Manganese, Nickel, Lithium from Waste Lithium-ion Battery Scrap

Improved methods for separation of Cobalt, Manganese, Nickel, Lithium from Waste Lithium-ion Battery Scrap Mark L. Strauss1, John Klaehn1 Luis Diaz Aldana1, Tedd Lister1 Idaho National Laboratory1, Biological and Chemical Processing Department, Idaho Falls, Idaho 83415 ABSTRACT The current methods for the separation of Co, Mn, Ni, Li require that the leach solution have a pH between 2-4 in order to use many Cyanex cationic exchange products. Using a unique buffer solution for the reagent combined with the leachate of innovative electrochemical leaching process for lithium batteries demonstrates the separation is possible without a large of pH modification as other commercial hydrometallugical separation process. This research demonstrates a process that is more environmentally sustainable because the reagent consumption may be less. The corresponding McCable-Thiele diagrams and number of theoretical stages were determined to achieve a 80-90% purity of cobalt, manganese, nickel and lithium.

42 ENGINEERING↗
DOE OSTI2025

Energy-Efficient Capacitive Deionization through Electrode Modification and Process Development

Electrochemical separation technologies, such as capacitive deionization (CDI), are promising for addressing global energy and water challenges. However, there is a need to improve the performance, better understand property-performance relationships, and evaluate the longevity of CDI electrodes. This study explores the chemical modification of electrodes and the adjustment of CDI operating parameters. Results indicate that nitric acid (HNO3) conditioning of activated carbon cloth (ACC) electrodes removes metal oxides, introduces oxygen and nitrogen functionalities, and increases the specific capacitance (16% at 1 mV/s). Moreover, these changes in electrode properties positively impact device-level CDI performance. Through HNO3-conditioning of the ACC and tuning of the operational parameters, this work demonstrates higher electrosorption capacity (4.0x), greater charge efficiency (90% vs 24%), and lower energy consumption (3.8x). Despite these enhancements, limitations of the HNO 3 -conditioned ACC include decreased desorption kinetics and a 32% loss in electrosorption capacity after 200 cycles. Overall, this work provides guidance on using oxidative pretreatment via HNO 3 to modify ACC electrodes for CDI and evaluates the trade-offs associated with varying operational parameters.

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

In Situ Tracking of Nonthermal Plasma Etching of ZIF-8 Films

Surface characterization is critical for understanding the processes used for preparing catalysts, sorbents, and membranes. Nonthermal plasma (NTP) is a process that achieves high reactivity at low temperatures and is used to tailor the surface properties of materials. In this work, we combine the capabilities of infrared reflection absorption spectroscopy (IRRAS) with NTP for the in situ interrogation of zeolitic imidazolate framework-8 (ZIF-8) thin films to probe modifications in the material induced by oxygen and nitrogen plasmas. The IRRAS measurements in oxygen plasma reveal etching of organic ligands with sequential removal of the methyl group and imidazole ring and with the formation of carbonyl moieties (C═O). In contrast, nitrogen plasma induces mild etching and grafting of nitrile groups (−C≡N). Scanning electron microscopy imaging shows that oxygen plasma, at prolonged times, significantly degrades the ZIF-8 film at the grain boundaries. Treatment of ZIF-8 membranes using mild plasma conditions yields a fivefold enhancement for H 2 /N 2 and CO 2 /CH 4 ideal selectivities and an eightfold enhancement for CO 2 /N 2 ideal selectivity. Additionally, the new tools described here can be used for spectroscopic in situ tracking of plasma-induced chemistry on thin films in general.

IRRAS↗
DOE OSTI2024

UNDERSTANDING THE SEMI-PROBABILISTIC APPROACHES IN STRUCTURAL RELIABILITY USED TO SET DESIGN RELIABILITY TARGETS FOR GRAPHITE COMPONENTS USING ASME BPVC METHODS

Graphite is a quasi-brittle material, resulting in random variability in tensile strength distributions. To account for the random variability in strength, HHA-3000 of the ASME BPVC provides two semi-probabilistic methods for qualifying nuclear graphite components in the design stage, the simplified and full assessments. The full and simplified assessments apply statistical methods to engineering-based design problems. This is often referred to as reliability-based design. Reliability-based design (RBD) is a method to develop reliable designs by accounting for uncertainties and result in small chances of failure when also considering safety factors. RBDs provide reliability targets using semi-probabilistic approaches. RBD is implemented in ASME BPVC HHA-3000 for nuclear graphite components, but is not specific to that application. There has been much confusion around the methods implemented in ASME BPVC HHA-3000 for qualifying nuclear graphite components. To address the confusion, this paper takes a hierarchical approach. First, the general RBD framework is presented. Then, the semi-probabilistic methods and the underlying assumptions implemented in the assessments are presented. The semi-probabilistic methods are separated from the engineering modifications that have been made to the assessments. After building the framework and underlying assumptions, the specific methods in the full and simplified assessments are explained in three steps: inputs, methods, outputs. The methods are applied to an H-451 reflector block. Tensile strength properties for other graphite grades are provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

An improved stochastic weighted particle method for boundary driven flows

Here, the stochastic weighted particle method (SWPM) is a generalization of the Direct Simulation Monte Carlo (DSMC) method where particle weights are variable and dynamic. SWPM is backed by a strong theoretical foundation but has not been critically evaluated for problems of practical interest. A thorough assessment of SWPM for boundary-driven flows reveals significant numerical artifacts near the boundary, notably a diverging heat flux. To correct the boundary heat flux, two modifications to SWPM are proposed: separated grouping and a spatially-dependent weight transfer function. To gauge the relative efficiency of SWPM in comparison to DSMC, a high-Mach-number wheel flow which forms a strong density gradient is also simulated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Post-Closure Inspection and Monitoring Report for Surface Corrective Action Unit 417 at the Central Nevada Test Area, Nevada, Site

This report documents the biennial postclosure site inspections conducted in June 2018 at the surface Corrective Action Unit (CA U) 417 at the Central Nevada Test Area, Nevada, Site. The UC-I, UC-3, and UC-4 sites are inspected every 2 years, in accordance with the Post-Closure Monitoring Plan provided in the CAU 417 Closure Report published in 2001. The requirements for postclosure monitoring have been modified over the years through negotiations with the Nevada Division of Environmental Protection (NDEP). Modifications were documented through three separate Records of Technical Change to the Closure Report, which were approved by NDEP in 2003, 2011, and 2015. The UC-1, UC-3, and UC-4 sites were all observed as being in good condition during the 2018 inspections. A few minor cracks on the UC-1 Central Mud Pit cover were repaired during the UC- I inspection. A concrete monument at the northeast corner of Mud Pit U3E at the UC-3 site had some damage near the top of the monument, but the damage has not impacted the functionality of the monument or survey pin on top of the monument. No issues were identified at the UC-4 site. No maintenance or additional repair activities are recommended at the UC-1, UC-3, and UC-4 sites.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗