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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Development of an ERT‐Based Framework for Bentonite Buffers Monitoring From Laboratory Tests: 1. Characterizing Thermal–Hydrological–Mechanical Processes

Abstract Bentonite clay is widely used in engineered barrier systems for the permanent disposal of high‐level radioactive waste due to its low permeability, high swelling capacity, and thermal stability. However, the complex thermal‐hydrological‐mechanical (THM) processes induced by heating from decaying radioactive waste and hydration from surrounding rock can lead to heterogeneous changes that are difficult to measure and predict. This study develops an Electrical Resistivity Tomography (ERT)‐based framework for monitoring THM processes, progressing from sample‐scale to bench‐scale tests, to inform field‐scale applications. Sample‐scale tests analyzed small bentonite samples under controlled variations in water content, temperature, and porosity to establish fundamental resistivity relationships. Bench‐scale tests involved larger bentonite columns subjected to heating (up to 200°C) and hydration under controlled pressure, simulating repository conditions. ERT measurements, complemented by X‐ray CT imaging, temperature monitoring, and tracing sensors, revealed coupled THM processes, such as hydration‐induced compression, swelling, and thermal gradients, leading to complex resistivity patterns. The results demonstrate the potential of ERT for capturing THM‐induced resistivity changes, though challenges remain in upscaling and quantitative analysis. This study evaluates laboratory test capabilities and proposes future improvements for understanding THM‐induced resistivity responses. A conceptual framework for ERT implementation in field‐scale monitoring is presented, synthesizing findings from both scales and exploring how ERT data can inform long‐term modeling and reduce prediction uncertainties. Overall, this ERT‐based framework offers a robust method for monitoring bentonite buffers, aiding in early issue detection and supporting the safe long‐term disposal of radioactive waste in geological repositories, while highlighting the need for future development. Plain Language Summary Bentonite clay is crucial in engineered barrier systems (EBS) for containing high‐level radioactive waste due to its ability to absorb water, swell, seal and remain stable under high temperatures. When bentonite absorbs water and heats up from radioactive decay, it experiences complex changes in its physical and mechanical properties. Understanding these changes is important for ensuring the long‐term safety and effectiveness of EBS. This study used Electrical Resistivity Tomography (ERT), a non‐invasive method that measures electrical conductivity to monitor these changes during laboratory experiments. The ERT data revealed significant variations in resistivity corresponding to changes in water content, temperature, and density, providing detailed spatial and temporal insights into the behavior of bentonite. These findings enhance our ability to predict the long‐term performance of bentonite barriers, ensuring the safe containment of radioactive waste. By improving our understanding of bentonite's behavior, this research supports the development of more reliable and effective barrier systems for radioactive waste disposal, protecting the environment and public health. Key Points ERT monitoring was employed to capture resistivity changes in bentonite during controlled heating and hydration experiments, providing insights into THM processes ERT data reveal significant resistivity changes correlated with water content, temperature, and mechanical effects, enhancing the understanding of THM dynamics in bentonite This study explores the potential of the framework for application in field‐scale EBS monitoring, emphasizing the need for integrating additional geophysical methods for comprehensive subsurface imaging

Chen, Hang↗
DOE OSTI2021

Superconductivity in the doped quantum spin liquid on the triangular lattice

Abstract Broad interest in quantum spin liquid (QSL) phases was triggered by the notion that they can be viewed as insulating phases with preexisting electron pairs, such that upon light doping they might automatically yield high temperature superconductivity. Yet despite intense experimental and numerical efforts, definitive evidence showing that doping QSLs leads to superconductivity has been lacking. We address the problem of a lightly doped QSL through a large-scale density-matrix renormalization group study of the t - J model on finite-circumference triangular cylinders with a small but nonzero concentration of doped holes. We provide direct evidences that doping QSL can naturally give rise to d -wave superconductivity. Specifically, we find power-law superconducting correlations with a Luttinger exponent, K s c ≈ 1, which is consistent with a strongly diverging superconducting susceptibility, $${\chi }_{sc} \,\sim\, {T}^{-(2\,-\,{K}_{sc})}$$ χ s c ~ T − ( 2 − K s c ) as the temperature T → 0. The spin–spin correlations—as in the undoped QSL state—fall exponentially which suggests that the superconducting pair-pair correlations evolve smoothly from the insulating parent state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Nitrogen acquisition and retention pathways in sustainable perennial bioenergy grass cropping systems

Abstract Perennial tall grasses show promise as bioenergy crops due to high productivity and efficient nutrient use. Ongoing research on bioenergy grasses seeks to reduce their reliance on synthetic nitrogen (N) fertilizer, the manufacture of which relies on fossil fuel combustion. Excessive use of fertilizers also causes adverse environmental consequences and leads to the evolutionary loss of plant traits beneficial to sustainable N cycle. Notably, perennial tall grasses have exhibited the potential to maintain high biomass yield without the need for N fertilizer or causing soil N depletion. Perennial grasses can be adept at interacting with their microbial partners to facilitate N acquisition and retention via mechanisms such as biological N fixation and nitrification inhibition. These inherent N management traits should be preserved and optimized at the this early stage of bioenergy grass breeding programs. This review examines the impact of external N on bioenergy grass production and explores the potential of leveraging advantageous N‐cycling attributes of perennial tall grasses, laying groundwork for future management and research efforts. With minimized dependency on external N input, the cultivation of perennial energy grasses will pave the way toward more resilient agricultural systems and play a significant role in addressing key global energy and environmental challenges.

Agriculture↗
DOE OSTI2021

Separating $${^{39}\hbox {Ar}}$$ from $${^{40}\hbox {Ar}}$$ by cryogenic distillation with Aria for dark-matter searches

Abstract Aria is a plant hosting a $${350}\,\hbox {m}$$ 350 m cryogenic isotopic distillation column, the tallest ever built, which is being installed in a mine shaft at Carbosulcis S.p.A., Nuraxi-Figus (SU), Italy. Aria is one of the pillars of the argon dark-matter search experimental program, lead by the Global Argon Dark Matter Collaboration. It was designed to reduce the isotopic abundance of $${^{39}\hbox {Ar}}$$ 39 Ar in argon extracted from underground sources, called Underground Argon (UAr), which is used for dark-matter searches. Indeed, $${^{39}\hbox {Ar}}$$ 39 Ar is a $$\beta $$ β -emitter of cosmogenic origin, whose activity poses background and pile-up concerns in the detectors. In this paper, we discuss the requirements, design, construction, tests, and projected performance of the plant for the isotopic cryogenic distillation of argon. We also present the successful results of the isotopic cryogenic distillation of nitrogen with a prototype plant.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Broadening of Cloud Droplet Spectra through Eddy Hopping: Turbulent Adiabatic Parcel Simulations

Abstract This paper investigates spectral broadening of droplet size distributions through a mechanism referred to as the eddy hopping. The key idea, suggested a quarter century ago, is that droplets arriving at a given location within a turbulent cloud follow different trajectories and thus experience different growth histories and that this leads to a significant spectral broadening. In this study, the adiabatic parcel model with superdroplets is used to contrast droplet growth with and without turbulence. Turbulence inside the parcel is described by two parameters: (i) the dissipation rate of the turbulent kinetic energy ε and (ii) the linear extent of the parcel L. As expected, an adiabatic parcel without turbulence produces extremely narrow droplet spectra. In the turbulent parcel, a stochastic scheme is used to account for vertical velocity fluctuations that lead to local supersaturation fluctuations for each superdroplet. These fluctuations mimic the impact of droplets hopping turbulent eddies in a natural cloud. For L smaller than a few meters, noticeable spectral broadening is possible only for strong turbulence—say, ε > 100 cm2 s−3. For L typical for grid lengths of large-eddy simulation (LES) models (say, L between 10 and 100 m), the impact is significant even with relatively modest turbulence intensities. The impact increases with both L and ε. The representation of eddy hopping developed in this paper can be included in a straightforward way in the subgrid-scale scheme of a Lagrangian LES cloud model and may lead to a significant acceleration of simulated rain development through collision–coalescence.

Grabowski, Wojciech W.↗
DOE OSTI2024

Toward “super-scintillation” with nanomaterials and nanophotonics

Abstract Following the discovery of X-rays, scintillators are commonly used as high-energy radiation sensors in diagnostic medical imaging, high-energy physics, astrophysics, environmental radiation monitoring, and security inspections. Conventional scintillators face intrinsic limitations including a low extraction efficiency of scintillated light and a low emission rate, leading to efficiencies that are less than 10 % for commercial scintillators. Overcoming these limitations will require new materials including scintillating nanomaterials (“nanoscintillators”), as well as new photonic approaches that increase the efficiency of the scintillation process, increase the emission rate of materials, and control the directivity of the scintillated light. In this perspective, we describe emerging nanoscintillating materials and three nanophotonic platforms: (i) plasmonic nanoresonators, (ii) photonic crystals, and (iii) high-Q metasurfaces that could enable high performance scintillators. We further discuss how a combination of nanoscintillators and photonic structures can yield a “super scintillator” enabling ultimate spatio-temporal resolution while enabling a significant boost in the extracted scintillation emission.

Carr Delgado, Hamish↗
DOE OSTI2022

Atomically Precise Single Metal Oxide Cluster Catalyst with Oxygen–Controlled Activity

Single cluster catalysts (SCCs) consisting of atomically precise metal nanoclusters dispersed on supports represent a new frontier of heterogeneous catalysis. However, the ability to synthesize SCCs with high loading and to precisely introduce non-metal atoms to further tune their catalytic activity and reaction scope of SCCs have been longstanding challenges. In this work, a new interface confinement strategy is developed for the synthesis of a high density of atomically precise Ru oxide nanoclusters (Ru 3 O 2 ) on reduced graphene oxide (rGO), attributed to the suppression of diffusion-induced metal cluster aggregation. Ru 3 O 2 /rGO exhibits a significantly enhanced activity for oxidative dehydrogenation of 1,2,3,4-tetrahydroquinoline (THQ) to quinoline with a high yield (≈86%) and selectivity (≈99%), superior to Ru and RuO 2 nanoparticles, and homogeneous single/multiple-site Ru catalysts. In addition, Ru 3 O 2 /rGO is also capable of efficiently catalyzing more complex oxidative reactions involving three reactants. The theoretical calculations reveal that the presence of two oxygen atoms in the Ru 3 O 2 motif not only leads to a weak hydrogen bonding interaction between the THQ reactant and the active site, but also dramatically depletes the density of states near the Fermi level, which is attributed to the increased positive valence state of Ru and the enhanced oxidative activity of the Ru 3 O 2 cluster for hydrogen abstraction.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Riddle of Dark LLZO: Cobalt Diffusion in Garnet Separators of Solid‐State Lithium Batteries

Abstract Solid‐state batteries (SSBs) with a Li 7 La 3 Zr 2 O 12 (LLZO) garnet electrolyte are attracting much attention as robust and safe alternative to conventional lithium‐ion batteries. Technical challenges in the practical implementation of garnet SSBs are related to the need for high‐temperature sintering, which often leads to undesirable chemical reactions with the cathode material. While these reactions are well understood for composite cathodes, very little is known about similar processes between cathode and separator during battery fabrication. This work focuses on understanding the processes between the composite LiCoO 2 ‐LLZO cathode and the LLZO separator and how they affect the battery performance. The extensive diffusion of Co‐ions within LLZO, which leads to the often‐observed LLZO darkening, is shown to have a significant impact on ionic conductivity, electronic conductivity, and dendrite stability of the separator. Experimental data coupled with large‐scale molecular dynamics simulations uncover the diffusion mechanism for Co‐ions and identify secondary phases that form during these interactions. In addition to extensive Co‐ion diffusion within the grains, a non‐uniform segregation of Co‐ions at grain boundaries is found leading to the formation of three distinct Co‐containing phases. This work offers a general approach to studying the fundamental ion diffusion processes that occur during the fabrication of oxide SSBs.

electrochemical properties↗
DOE OSTI2024

Factors Influencing Gas Evolution from High‐Nickel Layered Oxide Cathodes in Lithium‐Based Batteries

Abstract Gas evolution from high‐nickel layered oxide cathodes (>90% Ni) remains a major issue for their practical application. Gaseous species, such as CO 2 , O 2 , and CO, that are evolved at high states of charge (SOC) worsen the overall safety of batteries, as pressure build‐up within the cell may lead to cell rupture. Since these gasses are produced during cathode degradation, tracking the formation of gasses is also important in diagnosing cathode failure. Online electrochemical mass spectrometry (OEMS) is a powerful in situ technique to study gas evolution from the cathode during high‐voltage charge. However, the differences in the OEMS experimental setups between different groups make it challenging to compare results between groups. In this perspective, the various factors that influence gas evolution based on the OEMS results collected in this group are presented. The focus is on the conditions that lead to gas release, with a particular emphasis on reactive oxygen formation and subsequent chemical reactions with the electrolyte. Promising strategies, such as electrolytes, compositional tuning, and surface coatings that are effective at suppressing gas evolution from the cathode are highlighted. Critical insights into mitigating cathode degradation and gas evolution are provided to guide the development of safer, high‐energy batteries.

Chemistry↗
DOE OSTI2023

Macrocyclic β‐Sheets Stabilized by Hydrogen Bond Surrogates

Abstract Mimics of protein secondary and tertiary structure offer rationally‐designed inhibitors of biomolecular interactions. β‐Sheet mimics have a storied history in bioorganic chemistry and are typically designed with synthetic or natural turn segments. We hypothesized that replacement of terminal inter‐β‐strand hydrogen bonds with hydrogen bond surrogates (HBS) may lead to conformationally‐defined macrocyclic β‐sheets without the requirement for natural or synthetic β‐turns, thereby providing a minimal mimic of a protein β‐sheet. To access turn‐less antiparallel β‐sheet mimics, we developed a facile solid phase synthesis protocol. We surveyed a dataset of protein β‐sheets for naturally observed interstrand side chain interactions. This bioinformatics survey highlighted an over‐abundance of aromatic–aromatic, cation‐π and ionic interactions in β‐sheets. In correspondence with natural β‐sheets, we find that minimal HBS mimics show robust β‐sheet formation when specific amino acid residue pairings are incorporated. In isolated β‐sheets, aromatic interactions endow superior conformational stability over ionic or cation‐π interactions. Circular dichroism and NMR spectroscopies, along with high‐resolution X‐ray crystallography, support our design principles.

Chemistry↗
DOE OSTI2015

Solvent induced synthesis, structure and properties of coordination polymers based on 5-hydroxyisophthalic acid as linker and 1,10-phenanthroline as auxiliary ligand

Three new coordination polymers [Mn(hip)(phen) (H{sub 2}O)]{sub n} (1), [Co(hip)(phen) (H{sub 2}O)]{sub n} (2), and [Cd(hip) (phen) (H{sub 2}O)]{sub n} (3) (H{sub 2}hip=5-hydroxyisophthalic acid; phen=1,10-phenanthroline) have been synthesized by solvo-hydrothermal method using diethyl formamide-water (DEF-H{sub 2}O) as solvent system. Single-crystal X-ray diffraction analysis reveals that all three coordination polymers 1, 2 and 3 crystallize in monoclinic space group P2/n. Metal ions are inter-connected by hydroxyisophthalate anions forming zig-zag 1D chain. 1D chains are further inter-connected by hydrogen bonding and π–π stacking interactions leading to 3D supramolecular architecture. Hydrogen-bonding and π–π stacking provide thermal stability to polymers. Compounds 1 and 2 are paramagnetic at room temperature and variable temperature magnetic moment measurements revealed weak ferromagnetic interactions between metal ions at low temperature. Compound 3 exhibits excellent photoluminescence with large Stokes shift. - Graphical abstract: 1D helical chains of coordination polymers were synthesized by solvo-hydrothermal reaction of 5-hydroxyisopthalic acid and 1,10-phenanthroline with MnCl{sub 2}·4H{sub 2}O / CoCl{sub 2}·6H{sub 2}O / Cd(NO{sub 3}){sub 2}·6H{sub 2}O. - Highlights: • Solvent induced synthesis of three coordination polymers with 1D zig-zag structure. • Crystal structures of coordination polymers are reported and discussed. • 1,10-Phenanthroline influences magnetic and luminescent properties of polymers. • Coordination polymer of Cd is luminescent exhibiting large Stokes shift.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Synthesis and characterization of heterometallic uranyl pyridinedicarboxylate compounds

The incorporation of transition metals into hybrid uranyl materials can result in more diverse structural topologies and variations in physical and chemical properties. To explore the impact of transition metals on the uranyl cation, five uranium containing bimetallic chain compounds, [(UO{sub 2})M(PDC){sub 2}(H{sub 2}O){sub 4}]·4(H{sub 2}O) (PDC = 2,6 pyridinedicarboxylate; M = Ni{sup 2+}, Co{sup 2+}, Fe{sup 2+}, Zn{sup 2+,} and Cu{sup 2+}) were synthesized by evaporation of aqueous solutions at room temperature. The uranyl cation is complex by two PDC ligands and the transition metal cations bond to the complex to form a one-dimensional chain topology. The presence of the transition metal leads to the presence of a stronger uranyl oxo bonds as shown by the single-crystal X-ray diffraction data and the Raman spectra. Solid state diffuse reflectance UV/Visible spectra confirmed the presence of the transition metals in the structure by the broad bands that appeared at relevant wavelengths. - Graphical abstract: Synthesis and characterization of [(UO{sub 2})M(2,6 pyridinedicarboxylate)(H{sub 2}O){sub 4}]·4(H{sub 2}O) [M = Ni{sup 2+}, Co{sup 2+}, Fe{sup 2+}, Zn{sup 2+}, and Cu{sup 2+}] compounds reveals impact of transition metals in uranyl hybrid systems. Display Omitted - Highlights: • 5 heterometallic uranyl PDC compounds were synthesized and characterized by X-ray diffraction and spectroscopic techniques. • Uranyl PDC 1-D chain complexes that were linked via transition metal cations were further linked through π- πinteractions. • Structural data denotes shorter uranyl bonds in the presence of the transition metals and this is confirmed by Raman shifts. • Solid-state UV/Vis spectroscopy confirms the presence of transition metals in this system.

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

Spin-exchange carrier multiplication in manganese-doped colloidal quantum dots

Abstract Carrier multiplication is a process whereby a kinetic energy of a carrier relaxes via generation of additional electron–hole pairs (excitons). This effect has been extensively studied in the context of advanced photoconversion as it could boost the yield of generated excitons. Carrier multiplication is driven by carrier–carrier interactions that lead to excitation of a valence-band electron to the conduction band. Normally, the rate of phonon-assisted relaxation exceeds that of Coulombic collisions, which limits the carrier multiplication yield. Here we show that this limitation can be overcome by exploiting not ‘direct’ but ‘spin-exchange’ Coulomb interactions in manganese-doped core/shell PbSe/CdSe quantum dots. In these structures, carrier multiplication occurs via two spin-exchange steps. First, an exciton generated in the CdSe shell is rapidly transferred to a Mn dopant. Then, the excited Mn ion undergoes spin-flip relaxation via a spin-conserving pathway, which creates two excitons in the PbSe core. Due to the extremely fast, subpicosecond timescales of spin-exchange interactions, the Mn-doped quantum dots exhibit an up-to-threefold enhancement of the multiexciton yield versus the undoped samples, which points towards the considerable potential of spin-exchange carrier multiplication in advanced photoconversion.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Economic and environmental bottlenecks in the industrial‐scale production of lipid‐derived biofuels from oleaginous yeasts: A review of the current trends and future prospects

Abstract Concerns about climate change and the reliance on fossil fuel reserves have motivated researchers to identify new renewable sources of energy. Biomass holds the potential to replace fossil‐derived products with biofuels and bio‐based chemicals. Plant‐derived lipids are promising sources of biofuels; however, the production of plant oil often leads to the release of massive amounts of carbon dioxide due to deforestation and land‐use change. The production of biofuels via plant oils (such as soybean) also competes with food production and in turn, impacts biodiversity. To mitigate these issues, the production of lipids from oleaginous yeasts could be an excellent alternative by incorporating these microbes into biorefineries utilizing agricultural or forest residues. Eventually, these microbial lipids could be potential sources for producing lipid‐derived biofuels. However, the current conventional methods for the production and recovery of lipids from oleaginous microbes suffer from economic and ecological challenges that affect its industrial‐scale expansion. This review highlights the major economic and environmental bottlenecks for the production of lipid‐derived biofuels from oleaginous yeasts. It also provides perspectives on the strategies that could be adapted on economic and ecological fronts to assist the expansion of the production of microbial lipid‐derived biofuels at an industrial scale.

Agriculture↗
DOE OSTI2023

Insights into ENSO Diversity from an Intermediate Coupled Model. Part I: Uniqueness and Sensitivity of the ENSO Mode

Abstract The basic dynamics of the spatiotemporal diversity for El Niño–Southern Oscillation (ENSO) has been the subject of extensive research and, while several hypotheses have been proposed, remains elusive. One promising line of studies suggests that the observed eastern Pacific (EP) and central Pacific (CP) ENSO may originate from two coexisting leading ENSO modes. We show that the coexistence of unstable EP-like and CP-like modes in these studies arises from contaminated linear stability analysis due to unnoticed numerical scheme caveats. In this two-part study, we further investigate the dynamics of ENSO diversity within a Cane–Zebiak-type model. We first revisit the linear stability issue to demonstrate that only one ENSO-like linear leading mode exists under realistic climate conditions. This single leading ENSO mode can be linked to either a coupled recharge-oscillator (RO) mode favored by the thermocline feedback or a wave-oscillator (WO) mode favored by the zonal advective feedback at the weak air–sea coupling end. Strong competition between the RO and WO modes for their prominence in shaping this ENSO mode into a generalized RO mode makes it sensitive to moderate changes in these two key feedbacks. Modulations of climate conditions yield corresponding modulations in spatial pattern, amplitude, and period associated with this ENSO mode. However, the ENSO behavior undergoing this linear climate condition modulations alone does not seem consistent with the observed ENSO diversity, suggesting the inadequacy of linear dynamics in explaining ENSO diversity. A nonlinear mechanism for ENSO diversity will be proposed and discussed in Part II.

Geng, Licheng↗