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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Addressing the Safety of Next-Generation Batteries

Owing to increasing demand for low-cost energy storage with secure material supply chains, the battery community is approaching a pivotal shift beyond conventional lithium-ion (Li-ion) towards next-generation cells. Technologies that include alkali-metal anodes, solid electrolytes and earth-abundant materials such as sodium (Na) and sulfur (S) are reaching commercialization in cells. The abuse tolerance and thermal runaway hazards of such technologies diverge from conventional Li-ion cells. Consequently, designing safe batteries with next-generation materials requires a holistic approach to characterize cells and to understand their responses to abuse conditions from the beginning to the end of life. Here we provide a Perspective on how the safety and abuse tolerance of cells are likely to change for up-and-coming technologies; challenges and opportunities for reimagining safe cell and battery designs; gaps in our knowledge; capabilities for understanding the hazards of thermal runaway and how to address them; how standard abuse tests may need to adapt to new challenges; and how research needs to support affected professionals, from pack designers to first responders, to manage hazards and ensure safe roll-out of next-generation cells into applications like electric vehicles (EVs). Finally, given the large number of next-generation technologies being explored, we encourage giving priority to safety-focused research in proportion to the rate of manufacturing scale-up of each specific technology.

25 ENERGY STORAGE↗
DOE OSTI2023

Hydrophobic pockets built in polymer micelles enhance the reactivity of Cu 2+ ions

We report the hydrophobicity-enhanced reactivity of Cu2+ ions as an ester hydrolase. Using a dipicolylamine (DPA) containing reversible addition–fragmentation chain transfer agent, the synthetic sequence, either hydrophobic or hydrophilic first in amphiphilic block copolymers of polystyrene-block-poly(N'N-dimethylacrylamide) (PS-b-PDMA), was varied to control the location of the binding motif, DPA, in the hydrophobic core or on the hydrated corona of polymer micelles. The hydrophobicity of Cu 2+ sites showed a significant impact (as large as 60 times more activity) on their catalytic efficiency towards ester hydrolase. With two different kinetic modes, including Michaelis–Menten and the reverse saturation kinetics models, the binding constant Kb of the substrates to Cu 2+ sites were quantitatively analyzed and we demonstrate that hydrophobicity favors the binding of the substrates to Cu2+ sites at polymer micelles with smaller sizes, however, K b decays exponentially with micellar diameters. Despite the diffusion barrier, hydrophobicity shows a profound impact on the catalytic rate constant kc that measures the single conversion rate of bound substrates to products. There is a 16–20 times kinetic enhancement in the hydrolase activity, completely endowed by the hydrophobic microenvironment of Cu 2+ sites compared to micelles with similar sizes. Our results indicate how the hydrophobicity of Cu 2+ -containing micelles can impact the catalytic efficiency and potentially illustrate a promising way toward the design of bioinspired catalysts.

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

Global Regulations for Sustainable Battery Recycling: Challenges and Opportunities

With the rapid expansion of transportation electrification worldwide, the demand for electric vehicles (EVs) has increased dramatically, creating new and sustainable growth opportunities for the global economy. However, as the most expensive component of EVs, lithium-ion batteries pose significant sustainability challenges due to raw material consumption and supply chain constrains, as well as the complexities of end-of-life battery disposal and recycling. To address these concerns, many countries are actively establishing regulations to promote sustainable pathways for battery reuse and recycling. Despite these efforts, existing battery recycling regulations remain often inefficient and vary significantly across different countries in legal enforcement, producer responsibility, waste classification, recycling targets, design standards, public engagement, and financial incentives, particularly given the complexities of the global supply chain and resource distribution within the battery industry. Understanding these regulatory differences and establishing a unified framework are therefore crucial to ensuring sustainable and efficient battery recycling. This review provides a comprehensive analysis of the necessity of establishing robust regulations for sustainable development of battery recycling industry. The evolution and refinement of battery recycling regulations are deeply reviewed to identifying persistent gaps and challenges in key countries. Furthermore, we discuss the challenges associated with regulatory enforcement and propose strategies for developing a more cohesive legislative framework to ensure the effective utilization of retired batteries.

25 ENERGY STORAGE↗
NASA NTRS1989

The composition of heavy molecular ions inside the ionopause of Comet Halley

The RPA2-PICCA instrument aboard the Giotto spacecraft obtained 10-210 amu mass spectral of cold thermal molecular ions in the coma of Comet Halley. The dissociation products of the long chain formaldehyde polymer polyoxymethylene (POM) have recently been proposed as the dominant complex molecules in the coma of Comet Halley; however, POM alone cannot account for all of the features of the high resolution spectrum. An important component of the dust at Comet Halley is particles highly enriched in carbon, hydrogen, oxygen, and nitrogen relative to the composition of carbonaceous chondrites. Since this dust could be a source for the heavy molecules observed by PICCA, a search was conducted for other chemical species by determining all the molecules with mass between 20 and 120 amu which can be made from the relatively abundant C, H, O, and N, without regard to chemical structure.

Mitchell, David L.↗
NASA NTRS1987

Evidence for chain molecules enriched in carbon, hydrogen, and oxygen in comet Halley

In situ measurements of the composition and spatial distribution of heavy thermal positive ions in the coma of comet Halley were made with the heavy-ion analyzer RPA2-PICCA aboard the Giotto spacecraft. Above 50 atomic mass units an ordered series of mass peaks centered at 61, 75, 91, and 105 atomic mass units were observed. Each peak appears to be composed of three or more closely spaced masses. The abundances decrease and the dissociation rates increase smoothly with increasing mass. These observations suggest the presence of chain molecules that are enriched in carbon, oxygen, and hydrogen, such as polyoxymethylene (polymerized formaldehyde), in comet Halley.

Mitchell, D. L.↗
DOE OSTI2026

Canted antiferromagnetism and spin reorientation in corner-shared single chain quasi-one-dimensional Ba 2 ⁢FeSe 3

Here, we report the canted antiferromagnetic (AFM) structure together with a spin reorientation in a single chain quasi-one-dimensional (Q-1D) iron chalcogenide Ba 2⁢ FeSe 3 . Ba 2 ⁢FeSe 3 crystallizes in Pnma (No. 62) orthorhombic structure with linear single iron chains consisting of corner-shared distorted FeSe 4 tetrahedra along the 𝑏 axis. Ba 2 ⁢FeSe 3 is a narrow-gap semiconductor and orders AFM below 60 K. Modeling of neutron powder diffraction data reveals a canted AFM ground state of magnetic space group 𝑃⁢𝑎⁢21/𝑐 (BNS No. 14.80) with commensurate propagation vector 𝐤 =(0, $\frac{1}{2}$, 0), where the Fe ion spins are AFM aligned with up-down-up-down (↑−↓−↑−↓) sequence along the Q-1D chain direction of the 𝑏 axis. In the magnetically ordered state, the canting of magnetic moments reorients from the 𝑎⁢𝑐 plane to the 𝑎⁢𝑏 plane below 30 K, with a 10° tilting angle toward the 𝑎 axis, and the magnetic moment does not induce a net moment in either orientation. The density functional theory results indicate that an ↑−↓−↑−↓ AFM state is stabilized along the chain direction. In this work, we elucidate the unique canted AFM of the iron chalcogenide and pave the way for searching exotic physics in Q-1D Ba 2⁢ FeSe 3 .

Gao, Fei [Univ. of Texas at Dallas, Richardson, TX↗
DOE OSTI2023

Developing rapid electrochemical relithiation protocols for scalable relithiation of lithium-ion battery cathode materials

The recent and ongoing boom in electric vehicle sales has caused the circularity of the supply chain for electric vehicle battery materials to come under a great deal of scrutiny. Innovative recycling processes, or direct recycling, that offer the possibility of reducing the cost of recycling are one possible solution to regaining resources from end-of-life (EoL) electric vehicle batteries. Electrochemically shuttling lithium back into the cathode, or electrochemical relithiation, is a possible technique for restoring lithium content to NMC materials (EoL) in a direct recycling process. This study provides essential understanding towards developing an electrochemical relithiation protocol that will restore lithium loss in intercalation cathode materials that reach EoL by loss of lithium inventory (LLI) as opposed to other degradation mechanisms like loss of active material (LAM), cation mixing or phase transition. Electrochemically aged NMC cathode materials have been prepared and characterized to establish the extent of EoL material structural degradation and lithium loss. A model-informed experimental process is used to identify the optimal electrochemical relithiation protocol to minimize the time taken to relithiate EoL materials and maximize the amount of lithium restored. Protocols were evaluated based on their ability to enable rapid lithium intercalation, maintain structural uniformity in the EoL material and fully restore lithium content. An optimal protocol was identified at elevated temperatures utilizing a novel scanning voltage step.

25 ENERGY STORAGE↗
DOE OSTI2020

The Role of Innovation in the Circularity of EV Lithium-Ion Batteries

This case study analysis highlights the role of innovations in EV battery design (cells, modules, and packs), reverse supply chain, and recycling processes in yielding value for the economics of recycling (and have the largest impact on the circularity of LIBs). Part of the assessment of value will be a semi-quantitative evaluation of the value of resilience in the rapidly evolving LIB market – i.e., there are a variety of risks that recyclers would face in making a financial commitment to a recycling facility including; the possibility that batteries would not be collected in sufficient quantities, the market for key constituents (e.g., cobalt) might decrease because of changes in battery chemistry, battery manufacturers may not be willing to pay as much for recycled material, etc. The analysis would be semi-quantitative in that two simple models would be used to assess 1. material flows using a previously developed excel-based reverse supply chain flows model, and 2. A LIB recycling process material and energy balance cost model that will be used to qualitatively assess the cost impacts of process innovations and changes in feed streams. Both sets of models are highly speculative in that they rely on a multitude of assumptions and input values (e.g., EV adoption rates) that vary widely in the literature. Additionally, the initial process flow diagrams and equipment lists for the recycling cost model are based on the Argonne EverBatt model, which is still under development. However, in combination with a critical review of the literature, economic modeling can yield valuable insights into the role of innovation in the circularity of LIBs and high-technology (“energy relevant”) products in general.

28 EE - Advanced Manufacturing Office (EE-5A)↗
DOE OSTI2021

Chemiresistor sensor based on ion-imprinted polymer (IIP)-functionalized rGO for Cd(II) ions in water

This study reports the design and development of a novel chemiresistor (CR) sensor using ion imprinted polymer (IIP)-functionalized reduced graphene oxide (rGO) [IIP/rGO-CR] for cadmium ions (Cd(II)) determination in water. The sensor consisted of a CR transducer made of rGO channel bridging source and drain electrodes prepared by self-assembly and thermal reduction of graphene oxide (GO) on Au interdigitated electrodes chip fabricated on Si/SiO 2 substrate. The IIP was then grafted on rGO using surface-initiated reversible addition-fragmentation chain transfer (RAFT) polymerization with polyethylenimine (PEI) and methylacrylic acid (MAA) as dual functional monomers and Cd(II) ions as template through UV light-initiated copolymerization. The IIP functionalized on rGO acted as an effective recognition element that modulated the resistance of rGO-CR upon binding of Cd(II), enabling Cd(II) detection at ppb level in aqueous solutions. The prepared IIP/rGO-CR sensor worked effectively in the linear range of 2~200ppb and achieved a limit of detection (LOD) of 0.83 ppb, which is lower than the World Health Organization guidelines of 3ppb for drinking water quality. The developed sensor of IIP/rGO-CR showed a high selectivity against a variety of trace and heavy metal ions found in water and good stability for up to 60 days when stored at room temperature for Cd(II) determination in water. Further, the sensor was successfully applied to analyzing Cd(II) spiked in tap, lake and river waters with a 94.5%–113.5% recovery, demonstrating a high degree of accuracy even in complex water samples. Finally, our results illustrated that the CR sensor of IIP functionalized rGO provides a potential platform for sensitive, robust and low-cost environmental analysis of Cd(II) in water.

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

Electrochemical Oxidation and Functionalization of Low‐Density Polyethylene

Abstract Plastic waste is a serious environmental issue, and polyethylene (PE) is a significant component. The chemically inert nature of PE makes its recycling/upcycling process challenging. Thus, a novel method was demonstrated that enables the selective electrochemical functionalization and deconstruction of low‐density polyethylene (LDPE) by using low‐cost transition metal electrocatalysts at room temperature (23±2 °C) and low cell voltage (±1 V). Three different electrode and electrolyte combinations were studied for the oxidation of LDPE: copper metal/copper (II) ions, nickel metal/nickel (II) ions, and stainless steel/iron (II) and (III) ions. The copper and nickel electrode/electrolyte pairs showed a promising capability for oxidation and chain‐scission of LDPE. In contrast, the stainless‐steel and iron electrode/electrolyte pair showed no activity towards LDPE oxidation or depolymerization. The electrolysis of LDPE offers a new vista for the depolymerization and upcycling of plastics, further understanding of the process is needed.

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

Unraveling the Effects of Cobalt on Crystal Growth and Solution Behavior of Nb 6 P 2 W 12 -based Dimeric Clusters

We report the synthesis, characterization, and solution self-assembly of plenary Nb 6 P 2 W 12 -based transition-metal substituted polyoxometalate, which is obtained by simply adding transition metals (Co 2+ ) into aqueous solution containing cluster [(NbO 2 ) 6 P 2 W 12 O 56 ] 12- , which is obtained by an in situ synthetic method. The incorporation of Co 2+ ions significantly affects the crystal structure, resulting in the formation of a 1D chain-like crystal and the first example of a niobotungstate-based cobalt derivative cluster. The behavior and stability of this cluster in solution are confirmed by time-resolved static light scattering, dynamic light scattering, small-angle X-ray scattering, and electrospray mass spectrometry studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Theoretical microwave spectral constants for C3H/+/ and C4H/+/

A number of linear conjugated carbon chain molecules have been observed in the interstellar gas. It has been suggested that ion molecule chemistry schemes may explain the formation of these compounds. In the present paper, theoretical bond lengths and rotation constants are obtained for C3H(+) and C4H(+). Calculations for C3 are used to assess the accuracy of the former. Recent results for C2H(+) are examined.

Wilson, S.↗
NASA NTRS1990

The formation and structure of circumstellar and interstellar dust

The intriguing abundance of long linear carbon chain molecules in some dark clouds and in circumstellar shells is still not well understood. Recent laboratory studies which have probed this problem indicate that when carbon vapor nucleates to form particles, linear chains and hollow cage molecules (fullerenes) also form at more-or-less the same time. The results have consequences for the formation, structures and spectroscopic properties of the molecular and dust components ejected from cool carbon-rich stars. A most interesting result of the experimental observations relates to the probability that a third character in addition to the chains and grains, the C(sub 60) molecule probably in the form of the ion C(sub 60)(sup +) in the less shielded regions, is present and perhaps responsible for some of the ubiquitously observed interstellar spectroscopic features such as the Diffuse Interstellar Features, the 2170A UV Absorption or perhaps some of the Unidentified Infrared Bands. Further study of small carbon particles which form in the gas phase has resulted in the discovery that they have quasi-icosahedral spiral shell structures. The role that such species may play in the interstellar medium as well as that played by C(sub 60) (or C sub 60 sup +) should soon be accessible to verification by a combination of laboratory experiment and astronomical spectroscopy.

Kroto, H. W.↗
NASA NTRS1992

The rhodopsins: structure and function. Introduction

Nature makes use of the propensity of retinal for light-dependent double-bond isomerization in a number of systems and in a variety of ways. The common theme for light receptors based on this kind of chemistry is that (1) the retinal is bound in most cases to a small membrane protein via a protonated lysine-retinal Schiff base, (2) the absorption maximum in the visible is tuned to a suitable wavelength largely by electrostatic interaction with polar protein residues, and (3) the light-induced bond rotations and strains in the retinal set off reaction chains during which at least part of the excess free energy acquired is transferred to the protein and causes pK shifts of acidic residues and/or backbone conformational changes. The physiological consequence of the process initiated by absorption of light is either the activation of an information transfer chain (sensory and visual rhodopsins) or energy transduction which drives the electrogenic movement of ions across the membrane (ion-motive rhodopsins). Rhodopsins with these functions occur in bacteria and in higher organisms; from an evolutionary standpoint they are not related to one another. Nevertheless, all of these proteins are remarkably similar and form a distinct family.

NASA Discipline Number 52-30↗
DOE OSTI2023

Integrated Ion-Exchange Membrane Resin Wafer Assemblies for Aromatic Organic Acid Separations Using Electrodeionization

Aromatic acids, such as p-coumaric acid, are valuable chemical intermediates that are used in the specialty chemical industries because they are precursors to phenylpropanoid compounds. The separation of p-coumaric acid from fermentation broths is a critical step in the biochemical production process and more broadly the circular carbon economy. Electrodeionization (EDI) has been applied toward separations of low-carbon chain acids, but purifying p-coumaric acid has been challenging due to fouling and irreversible binding with ion-exchange membranes and resins. Here, we report a new membrane wafer assembly (MWA) consisting of laminated ion exchange membranes to porous ionomer-binder resin wafers for EDI. The MWAs in an EDI stack showed a 7-fold increase in p-coumaric acid capture while also using 70% less specific energy consumption when benchmarked against state-of-the-art resin wafer EDI modules. The more efficient p-coumaric acid recovery was ascribed to (i) the 38% reduction in interfacial transport resistance between the membrane and resin wafer and (ii) using imidazolium anion exchange membranes and ionomer binders in the MWA. MD simulations revealed enhanced transport rates for p-coumarate in imidazolium ionomers through π–π interactions. As a result, adopting the new MWA significantly reduced the amount of ion-exchange membranes in EDI and may lead to drastic capital cost savings.

42 ENGINEERING↗
DOE OSTI2026

Humins-Derived Hard Carbon as a Low-Cost Material for Sodium-Ion Battery Anodes

The growing demand for sodium-ion batteries (SIBs) in grid storage underscores the need for electrode materials that balance performance and cost, including sustainable and robust carbon sources. The equitable and abundant distribution of materials for SIBs, along with their superior low-temperature performance, safety, and fast-charging capability, further distinguishes them from lithium-ion batteries (LIBs). Hard carbon (HC) is the state-of-the-art anode for SIBs, but current commercial HC production is localized mostly to one region of the world, raising concerns about supply chain vulnerability, critical material dependency, and environmental aspects. Here, the first demonstration of humins, an abundant biorefinery byproduct, as a precursor for HC anodes for sodium-ion storage is reported. Humins were carbonized at 1100 degrees C-1300 degrees C, and the resulting materials were subjected to comprehensive materials and electrochemical characterization. Among the temperatures studied, humins-derived hard carbon synthesized at 1200 degrees C delivers an initial reversible capacity 270mA h g-1 , with stable cycling performance up to 500 cycles and excellent rate capability, representing the optimal performance. This study establishes humins as a promising and low-cost carbon source that provides a route to mitigate supply chain risks and valorizes an underutilized biorefinery waste stream for high-performance SIB anodes.

25 ENERGY STORAGE↗
DOE OSTI2021

Factors Influencing Preferential Anion Interactions during Solvation of Multivalent Cations in Ethereal Solvents

Most multivalent secondary batteries have employed electrolytes composed of cyclic ether solvents such as tetrahydrofuran or linear glycol ether solvents (glymes) such as 1,2-dimethoxyethane (G1). A robust understanding of multivalent cation solvation tendencies in these classes of solvents provides insight into corresponding structure–property relationships which, in turn, promotes the design and discovery of improved electrolytes. In this work, our goal is to systematically address how electrolyte constituent properties, namely, ether solvent structure and dication size, direct the solvation interactions of divalent electrolytes and their resultant properties. This study utilizes pulsed-field gradient (PFG) nuclear magnetic resonance (NMR) spectroscopy in conjunction with Raman spectroscopy and ionic conductivity measurements to elucidate the preferential interactions between multivalent cations, anions, and solvent molecules along with their correlated ion dynamics. These investigations incorporate two representative divalent cations (Ca 2+ and Zn 2+ ) as well as two ethereal solvent representatives from both the cyclic ether and glyme structural classes. The results reveal that anions coordinate more readily with divalent cations in cyclic ethers than in glymes. Furthermore, the coordination of the anions with Ca 2+ , i.e., contact-ion pair (CIP) formation is more pronounced than with Zn 2+ in a glyme solvent of limited chain length (G1), providing insight into cation size effects that are important for translating solvation behavior across various multivalent electrolytes. Importantly, we find that specific anion coordination is more strongly controlled by solvent structure than by salt concentration in the practical range of 0.1–0.5 M. However, simply reducing these inner-sphere inter-ionic interactions by changing solvent structure does not necessarily de-correlate ionic motion. Instead, concentration-dependent changes in molar ionic conductivity suggest that second-shell interactions, i.e., solvent separated ion pairs (SSIPs), are prevalent in these electrolytes and that the solution dielectric constant, which is increased by the presence of dipolar ion pairs, is critical for controlling these interactions. These findings thus provide a basis for understanding the physical chemistry of multivalent battery electrolytes.

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

Structure of the D1-Val185Asn mutated photosystem II complex with slow O–O bond formation reveals changes in the Cl1 water channel

During photosynthesis, the photosystem II (PSII) enzyme catalyzes the light-driven oxidation of water, fueling life on Earth by storing light energy and releasing O 2 as a byproduct. Determining the molecular mechanism for this water oxidation reaction has been of significant interest for the development of synthetic catalysts, but many details remain elusive. One of the open questions is how protons are strategically removed from the active site, a Mn 4 CaO 5 cluster called the oxygen-evolving complex (OEC), during the reaction cycle via conserved water channels, and how proton transfer contributes to O–O bond formation energetics. Site-directed mutagenesis studies have investigated the role of conserved amino acid side chains in facilitating proton transfer. One of the most influential mutations is the Val185Asn substitution on the D1 subunit, which substantially slows O 2 release kinetics without abolishing catalytic activity. Forming a molecular understanding of how this mutation affects the active site will provide insight into the water oxidation reaction mechanism. Here, we investigated the structural basis of the Val185Asn substitution by determining a 1.99 Å-resolution cryo-EM structure. We observed that Asn185 orients away from the OEC and donates a H-bond to Cl1, a conserved chloride ion. We furthermore observed an alternative D2-Glu312-facing conformation of the D2-Lys317 side chain in the Cl1 water channel, a conformation that is consistent with recent models for proton transfer. These changes also produce perturbations to the hydrogen-bonding network. Overall, these finding provide insight into proton transfer in the Cl1 channel and its effect on the water oxidation reaction mechanism.

cryo-EM↗