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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Hydrologic connectivity and dynamics of solute transport in a mountain stream: Insights from a long-term tracer test and multiscale transport modeling informed by machine learning

The movement of solutes in a watershed is a complex process with multiple interactions and feedbacks across spatial and temporal scales. Modeling the dynamics of solute transport along diverse hydrologic pathways within watersheds – from hillslopes to stream channels and in and out of the hyporheic zones – is challenging but critically important, as these processes integrate and contribute to the biogeochemical functioning of the river corridor up to the river network scale. Here we use results from a long-term network-scale tracer test at the H.J. Andrews experimental forest in western Cascade Mountains, Oregon, USA to inform a multiscale framework for transport in stream corridors. The framework uses a Lagrangian-based subgrid model to represent the effects of hyporheic exchange flow and advective transport at stream network scales. The spatially and temporally resolved stream discharge needed for the transport model is imputed across the river system by an entity-aware long short-term memory network. Modeled concentrations show good agreements with the observations and exhibit power scaling laws indicative of a very wide range of timescales over which hyporheic exchange flow occurs. Our results demonstrate a data-informed modeling framework that links dynamical processes occurring at small scales to a network context to help understand how changes at reach scale cascade into network-scale effects, providing a useful tool for sustainable river basin management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Enhancing SWAT with mechanistic plant hydraulics: development and application in the Hanjiang River Basin

Plant transpiration plays a critical role in global water and energy cycles, requiring better process understanding as climate change intensifies drought stress and alters plant responses. Most hydrological models such as the widely-used SWAT lack representation of plant hydraulics, the mechanistic processes controlling plant water regulation and transpiration. Here, this study developed SWAT-PHS by integrating a plant hydraulics scheme (PHS) into SWAT hydrological model, enabling explicit simulation of root water uptake, sap flow, storage and transpiration at 30-minute timescales for watershed-scale modeling. In the Hanjiang River Basin, SWAT-PHS mitigated overestimation of runoff during the rainy season and underestimation during the dry season, reducing the overall simulation error by 29% across the entire simulation period. The model can simulate reasonable plant water dynamics, including diurnal transpiration patterns and drought responses showing declining transpiration flux, hydraulic buffering through stem water storage, and depth-dependent root water uptake strategies. Sensitivity analysis shows that SWAT-PHS captured mechanistic relationships between plant hydraulic traits and transpiration, with root distribution and stem capacitance positively affecting annual transpiration while vulnerability parameters showed negative effects. This work provides a pathway for improving hydrologic modeling and water resource management by better representing plant water regulation under climate change and expected intensifying water stress conditions.

China↗
DOE OSTI2021

Spectroscopic and computational investigations of organometallic complexation of group 12 transition metals by methanobactins from Methylocystis sp. SB2

Methanotrophic bacteria catalyze the aerobic oxidation of methane to methanol using Cu-containing enzymes, thereby exerting a modulating influence on the global methane cycle. To facilitate the acquisition of Cu ions, some methanotrophic bacteria secrete small modified peptides known as “methanobactins,” which strongly bind Cu and function as an extracellular Cu recruitment relay, analogous to siderophores and Fe. In addition to Cu, methanobactins form complexes with other late transition metals, including the Group 12 transition metals Zn, Cd, and Hg, although the interplay among solution-phase configurations, metal interactions, and the spectroscopic signatures of methanobactin-metal complexes remains ambiguous. In this study, the complexation of Zn, Cd, and Hg by methanobactin from Methylocystis sp. strain SB2 was studied using a combination of absorbance, fluorescence, extended x-ray absorption fine structure (EXAFS) spectroscopy, and time-dependent density functional theory (TD-DFT) calculations. We report changes in sample absorbance and fluorescence spectral dynamics, which occur on a wide range of experimental timescales and characterize a clear stoichiometric complexation dependence. Mercury L3-edge EXAFS and TD-DFT calculations suggest a linear model for Hg--S coordination, and TD-DFT suggests a tetrahedral model for Zn 2+ and Cd 2+ . We observed an enhancement in the fluorescence of methanobactin upon interaction with transition metals and propose a mechanism of complexation-hindered isomerization drawing inspiration from the wild-type Green Fluorescent Protein active site. Collectively, our results represent the first combined computational and experimental spectroscopy study of methanobactins and shed new light on molecular interactions and dynamics that characterize complexes of methanobactins with Group 12 transition metals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

First-principles-derived transport properties of Molten chloride salts

Molten salts have many applications ranging from a heat transfer medium in both generation IV nuclear reactor designs and the solar industry to thermal storage systems. While molten salts show promising properties for these applications, there still exists a knowledge gap for the transport properties of molten salts at elevated temperatures. This work uses ab initio Molecular Dynamics to investigate the transport properties of KCl, LiCl, KCl-LiCl eutectic, NaCl, MgCl 2 , and NaCl-MgCl 2 eutectic molten salt systems. Further, the properties presented here are the diffusion coefficient, viscosity, and isochoric heat capacity. These properties are compared to experimental data where available and other computational work in cases where no experimental data is available. This is the first work to explore timescales over 100 ps via AIMD for the determination of transport properties in molten salts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Synthesis and characterization of the dinuclear cobalt(III) complex: [(C 2 F 5 ) 3 Co(μ-F)] 2 2–

Here, reaction of the versatile tris(perfluoroethyl) cobalt(III) precursor [fac-(MeCN) 3 Co(C 2 F 5 ) 3 ] with [NMe 4 ]F and [PPh 4 ]Cl in THF formed the unexpected cobalt(III) bridging fluoride dimer ([(C 2 F 5 ) 3 Co(μ-F)] 2 2– . The new fluoro-organometallic cobalt(III) complex was characterized by NMR and UV-vis spectroscopies, X-ray crystallography, cyclic voltammetry, and by computational methods. In the strongly coordinating solvent MeCN, ([(C 2 F 5 ) 3 Co(μ-F)] 2 2– exhibits dynamic processes on the NMR timescale which are consistent with solvent coordination. However, in the weakly coordinating solvent CH 2 Cl 2 , a more static structure is observed suggesting that the dimer retains its structure in solution state. An electrochemical analysis of ([(C 2 F 5 ) 3 Co(μ-F)] 2 2– was performed, and the data are compared to previously reported cobalt(III) perfluoroethyl complexes.

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

JUST-R metrics for considering energy justice in early-stage energy research

We report achieving sustainable decarbonization of the energy sector requires implementing and improving energy technologies while simultaneously managing sources of social inequity in the energy system. Centering energy justice, which has "the goal of achieving equity in both the social and economic participation in the energy system, while also remediating social, economic, and health burdens on those historically harmed by the energy system," in the transition to clean energy has become an increasingly urgent priority for social scientists, policymakers, and community activists alike. However, late-stage consideration of social impacts of energy technologies may result in identifying inequities only after substantial time, money, and effort have been expended on research and development (R&D). This issue is exemplified by concerns over environmental and human health impacts related to cobalt in lithium-ion batteries, which has spurred research into alternatives only after decades of R&D and the establishment of supply chains, infrastructure, and markets for cobalt-containing chemistries. Other examples include issues with land use and resource consumption related to first-generation biofuel feedstocks as well as occupational hazards and pollution associated with photovoltaics manufacturing. In all these cases, subsequent R&D to improve technologies or processes cannot undo the effects already experienced. Incorporating energy justice from the earliest stage of R&D will enable more just technology implementation, but integrating justice considerations into early-stage research is a challenge due to a lack of tools to assess and manage them. To fill this gap, we center early-stage research to develop the Justice Underpinning Science and Technology Research (JUST-R) metrics framework - energy justice metrics specifically targeted at early-stage researchers to assess their work on an immediate timescale. By applying these metrics to a case study focused on materials for next-generation photovoltaics, we highlight potential benefits and barriers to implementing this framework in early-stage research and discuss necessary institutional and individual actions needed for researchers to effectively leverage the tool to incorporate justice-focused criteria into R&D decision making.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

The nature of dynamic local order in CH 3 NH 3 PbI 3 and CH 3 NH 3 PbBr 3

Hybrid organic-inorganic lead-halide perovskites (LHPs) are a class of semiconductors with remarkable properties relevant to optoelectronic applications. The structure-property-function relationship in LHPs, however, is poorly understood, leading to incomplete descriptions of optoelectronic properties and a persistent problem of device degradation due to ion migration. Here, we reveal the true structure to contain an assembly of dynamic, two-dimensional short-range structural correlations in the lead-halide octahedral sublattice, with additional correlations between organic molecules. Here, we propose that these correlations are the origin of large-amplitude halide displacements, which govern charge carrier mobility and the sharpness of the absorption edge. Correlations between organic molecules may introduce regions of transient ferroelectricity or antiferroelectricity, which increase charge carrier lifetime. Finally, the correlations introduce an ion diffusion barrier that is static on the timescale of diffusive jumps.

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

The phantom menace of dynamic soft-shorts in solid-state battery research

Solid-state batteries with lithium metal anodes present the highest energy density batteries for applications in electric vehicles, leading to massive R&D investments over the past decade. Although most research focuses on preventing lithium metal dendrites that eventually short the battery, the nature of these shorts remains elusive. Soft-shorts, in particular, receive little attention or are not recognized, even in published data. Here, in this study, we present a comprehensive outline of the detection and analysis of soft -shorts in solid-state lithium metal cells with composite polymer electrolytes as well as a fundamental understanding of the dynamics of soft -shorts. Transient un-shorting of soft -shorts that occurs on the micro-to-millisecond timescale-driven by joule heating, chemical reactivity, and other processes-limits one's ability to determine whether the cell was or is still shorted. We provide numerous experimental methods to detect and analyze soft-shorts in any battery type as a resource to all battery researchers.

25 ENERGY STORAGE↗
DOE OSTI2024

Advancing electrochemical impedance analysis through innovations in the distribution of relaxation times method

Electrochemical impedance spectroscopy (EIS) is a key tool across various scientific disciplines, including energy sciences, chemistry, and biology, enabling the analysis of electrochemical systems. However, conventional methods for interpreting EIS data are often complex and model dependent. The distribution of relaxation times (DRT) offers a non-parametric approach that simplifies the interpretation process by providing a timescale interpretation of EIS data. This article provides a comprehensive review of current methods for DRT inversion. Additionally, a survey of practitioners highlights key challenges in the field. Here, the findings underscore the need for standardized DRT analysis and benchmarks, as well as the development of automated analysis tools. These advancements would improve the usability and interpretability of EIS data. Ultimately, implementing these improvements could not only propel the field forward but also expand the application of DRT in scientific research by making it accessible to a broader range of researchers, including those without specialized expertise in programming or statistics.

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

A decade of insights: Delving into calendar aging trends and implications

Lithium-ion batteries remain at rest for extended periods and experience calendar aging. Although lithium-ion batteries are expected to perform for over 10 years at room temperature, long-term calendar aging data are seldom reported over such timescales. We present a dataset from 232 commercial cells across eight cell types and five manufacturers that underwent calendar aging across various temperatures and states of charge (SOCs) for up to 13 years. We analyze calendar aging across these conditions by tracking capacity loss and resistance growth as the cells degrade. This dataset is used to validate simple models, primarily the Arrhenius law and the power law, which explain the temperature and storage time on calendar aging. Certain applications of Arrhenius and power law fail to describe the dependence of capacity loss on temperature and resistance growth on storage time. Through this dataset, we demonstrate the complexity of calendar aging and the challenges in reducing trends into phenomenological models.

25 ENERGY STORAGE↗
DOE OSTI2020

Structural and spectroscopic characterization of photoactive yellow protein and photoswitchable fluorescent protein constructs containing heavy atoms

Photo-induced structural rearrangements of chromophore-containing proteins are essential for various light-dependent signaling pathways and optogenetic applications. Ultrafast structural and spectroscopic methods have offered insights into these structural rearrangements across many timescales. However, questions still remain about exact mechanistic details, especially regarding photoisomerization of the chromophore within these proteins femtoseconds to picoseconds after photoexcitation. Instrumentation advancements for time-resolved crystallography and ultrafast electron diffraction provide a promising opportunity to study these reactions, but achieving enough signal-to-noise is a constant challenge. In this work, we present four new photoactive yellow protein constructs and one new fluorescent protein construct that contain heavy atoms either within or around the chromophore and can be expressed with high yields. Structural characterization of these constructs, most at atomic resolution, show minimal perturbation caused by the heavy atoms compared to wild-type structures. Spectroscopic studies report the effects of the heavy atom identity and location on the chromophore’s photophysical properties. None of the substitutions prevent photoisomerization, although certain rates within the photocycle may be affected. Overall, these new proteins containing heavy atoms are ideal samples for state-of-the-art time-resolved crystallography and electron diffraction experiments to elucidate crucial mechanistic information of photoisomerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Feedforward-feedback ammonia control at a water resource recovery facility based on a digital twin with hybrid model

Ammonia-based aeration control (ABAC) at full-scale Water Resource Recovery Facilities (WRRFs) can be challenged by diurnal loading and transport delays. This work addressed these challenges using a hybrid feedforward–feedback controller built on Activated Sludge Model 1 (ASM1), marking the first full-scale deployment to pair a mechanistic feedforward core with data-driven corrections. The objectives were to improve ammonia setpoint tracking, assess performance of the mechanistic model when enhanced with data-driven corrections, and document full-scale operation. The hybrid model incorporates two data-driven components: (1) a Mechanistic Error Forecasting Engine (MEFE), consisting of a multivariate linear regressor and a long short-term memory (LSTM) ensemble. Defying expectations, low-parameter models outperformed more complex alternatives, reducing the mechanistic error by 71%. (2) A Residual Oscillation Forecasting Engine (ROFE), based on Fast Fourier Transform, reduced the remaining error by another 35%. Two proportional–integral (PI) feedback loops further (i) trim the feedforward output and (ii) eliminate residual controller error in the final aerobic zone. In full-scale operation, the controller reduced mean-squared error (MSE) by 94% over the baseline and produced more stable dissolved oxygen (DO) setpoints. Overall, it was proven that layering multi-timescale data-driven models on a mechanistic core can yield reliable ABAC performance at WRRFs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Crystallization of potassium-zeolites in organic-free media

A ubiquitous phenomenon in zeolite synthesis is the generation of polymorphs leading to either single or multi-phase products. The use of organic structure-directing agents (OSDAs) often ensures a high degree of phase purity for a desired zeolite; however, OSDAs can be economically and environmentally prohibitive. The use of alkali metals as inorganic structure-directing agents (ISDAs) is a common alternative, although reductions in polymorph specificity and/or purity in organic-free media are significant limitations. Developing more controlled, facile synthesis strategies without the aid of OSDAs relies on understanding how zeolite growth conditions impact polymorph selection and alter the physicochemical properties of crystalline products. Relatively few studies of organic-free syntheses have systematically explored potassium growth media. Here, in this study, we examine synthesis conditions that promote the formation of five K-zeolites: CHA, LTL, MER, EDI, and BPH frameworks. Time-resolved analyses reveal distinct trends in crystallization kinetics and interzeolite transformations for potassium compared to prior studies that have largely focused on Na-zeolites. We also highlight methods to achieve nanosized crystals and markedly reduce crystallization times for zeolites, such as chabazite, which are notoriously difficult to synthesize in organic-free media at reasonable timescales. Collectively, these findings identify routes to control K-zeolite polymorphism and provide general design strategies to tailor their crystallization.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural basis of TFIIIC-dependent RNA polymerase III transcription initiation

RNA polymerase III (Pol III) is responsible for transcribing 5S ribosomal RNA (5S rRNA), tRNAs, and other short non-coding RNAs. Its recruitment to the 5S rRNA promoter requires transcription factors TFIIIA, TFIIIC, and TFIIIB. Here, we use cryoelectron microscopy (cryo-EM) to visualize the S. cerevisiae complex of TFIIIA and TFIIIC bound to the promoter. Gene-specific factor TFIIIA interacts with DNA and acts as an adaptor for TFIIIC-promoter interactions. We also visualize DNA binding of TFIIIB subunits, Brf1 and TBP (TATA-box binding protein), which results in the full-length 5S rRNA gene wrapping around the complex. Our smFRET study reveals that the DNA within the complex undergoes both sharp bending and partial dissociation on a slow timescale, consistent with the model predicted from our cryo-EM results. Our findings provide new insights into the transcription initiation complex assembly on the 5S rRNA promoter and allow us to directly compare Pol III and Pol II transcription adaptations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Ink-substrate interactions during 3D printing revealed by time-resolved coherent X-ray scattering

Additive printing techniques are regarded as revolutionary and versatile methods of advanced device manufacturing, stemming from the possibility to pattern materials on a custom-based approach and the potential to create novel microstructures and achieve new functionalities. Despite these advantages, the inherent anisotropy of the printing process is a source of property gradients within the printed materials, often associated with variable and/or poor performance. Up to date, the evolutionary pathways associated with printing have largely remained unaddressed, mainly owing to the difficulty to study the transformations induced in the material during processing. Time-resolved coherent X-ray scattering techniques, such as X-ray photon correlation spectroscopy, enable the in situ study of transient nanoscale and mesoscale states in a large variety of materials, including amorphous ones, by directly accessing the most relevant timescales and length scales of their nanoscale and mesoscale dynamics, self-assembly, and mesostructure evolution. In this work, we conduct in operando studies of continuous-flow direct writing with colloidal inks, focusing on how the ink formulation and ink-substrate interactions affect the processes that determine the macroscopic properties of the printed materials. We find fundamental differences in the ink structural relaxations emerging from the primary colloid properties (monodisperse versus aggregated colloids) and the substrates surface energy and mechanical properties. Our work helps to reveal and quantify the basic science governing the evolution of 3D-printed materials during processing, ultimately improving engineering criteria for the design of printable materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Disorder-induced proximate quantum spin ice phase in Pr2Sn2O7

We report a comprehensive bulk characterization and neutron scattering investigation of single-crystalline Pr2Sn2O7, a magnetic pyrochlore synthesized via a flux-growth method. Unpolarized neutron diffuse scattering reveals the emergence of spin-ice correlations below T ∼ 1 K, evidenced by the development of anisotropic pinch-point features that are consistent with quantum-spin-ice (QSI) behavior. A.C. susceptibility measurements indicate a progressive slowing of spin dynamics in this regime, culminating in complete spin freezing below Tf ≈ 0.15 K. Inelastic neutron scattering at T = 0.5 K reveals a broad spectrum of quasi-elastic magnetic excitations, with intensity in the low-energy range [0, 0.2] meV significantly suppressed below Tf. Meanwhile, an incipient (100)-type magnetic order begins to nucleate, and a gapped excitation centered at ℏω = 0.23 meV persists. We further identify two distinct dynamical timescales above Tf , a slow component τ_slow ∼ 10^−5 s and a fast component τ_fast ∼ 10^−10 s, in quantitative agreement with theoretical predictions for QSI systems. Taken together, these results indicate that Pr2Sn2O7 enters a disorder-induced spin-frozen phase below Tf , lying in close proximity to a U(1) quantum spin liquid

Luo, Yi [ORNL] (ORCID:000900048710428X)↗