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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electron Configuration Modulation Induced Stabilized 1T-MoS 2 for Enhanced Sodium Ion Storage

1T-MoS 2 has become an ideal anode for sodium-ion batteries (SIBs). However, the metastable feature of 1T-MoS 2 makes it difficult to directly synthesize under normal conditions. In addition, it easily transforms into 2H phase via restacking, resulting in inferior electrochemical performance. Here, the electron configuration of Mo 4d orbitals is modulated and the stable 1T-MoS 2 is constructed by nickel (Ni) introduction (1T-Ni-MoS 2 ). The original electron configuration of Mo 4d orbitals is changed via the electron injection by Ni, which triggers the phase transition from 2H to 1T phase, thus improving the electrical conductivity and accelerating the redox kinetics of the material. Consequently, 1T-Ni-MoS 2 exhibits superior rate capability (266.8 mAh g -1 at 10 A g -1 ) and excellent cycle life (358.7 mAh g -1 at 1 A g -1 after 350 cycles). In addition, the assembled Na 3 V 2 (PO 4 ) 3 /C||1T-Ni-MoS 2 full cells deliver excellent electrochemical properties and show great prospects in energy storage devices.

1T-MoS2↗
DOE OSTI2022

Operando X-ray Absorption Spectroscopy Study of SnO 2 Nanoparticles for Electrochemical Reduction of CO 2 to Formate

Tin–based electrocatalysts exhibit a remarkable ability to catalyze CO 2 to formate selectively. Understanding the size-property relationships and exploring the evolutions of active size still lack complete understanding. Herein, we prepared SnO 2 nanoparticles (NPs) with controllable size supported on commercial carbon spheres (SnO 2 /C–n, n=1,2,3) by a simple low-temperature annealing method. The transmission electron microscopy(TEM)/scanning transmission electron microscope (STEM) images and fitting results of the small angle X-ray scattering (SAXS) profile confirm the increased size of SnO 2 NPs as the increase of SnO 2 loading. The catalytic performance of SnO 2 has proved the size-dependent effect during CO 2 reduction reaction process. The as-prepared SnO 2 /C–1 displayed the maximum Faradic efficiency of formate (FE HCOO– ) of 82.7% at –1.0 V vs. RHE. In contrast, SnO 2 /C–2 and SnO 2 /C–3 with larger particle sizes achieved lower maximum FE HCOO– and larger overpotential. Moreover, we employed operando XAS to study the evolution of the oxidation state and local coordination environment of SnO 2 under working conditions. In addition to the observed the shifts of rising edge of Sn K-edge X-ray absorption near edge structure (XANES) spectra to lower energy side as the applied voltage decreases, the decreased coordination number of Sn in the Sn-O scattering path and the presence of Sn mental contribution in extended X-ray absorption fine structure (EXAFS) spectra verify the reduction of SnO 2 to SnO x and metallic Sn.

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

Hydrogen Evolution on Restructured B-Rich WB: Metastable Surface States and Isolated Active Sites

Borides have been recently identified to be a class of earth-abundant and low-cost materials that are surprisingly active toward oxidative dehydrogenation and hydrogen evolution reaction (HER) catalysis. Here, we explain from first-principles calculations the HER activity of WB, an industrial material known for its superior physical properties and chemical inertness. We find that, compared to bulk termination, a major surface reconstruction takes place, leading to the off-stoichiometric B-rich surface termination that contains the active sites. The hydrogen adsorbate configurations are further investigated under various adsorbate coverages. Many competing configurations appear to be accessible in reaction conditions, and thus, a grand canonical ensemble is established to describe the catalytic system. A phase diagram of adsorbate coverages is constructed as a function of pH and the applied potential. A complex reaction network is presented based on the ensemble-averaged reaction rates, and the electrocatalytic activities are evaluated under different overpotentials. Here, the major contributors to the activity are found to be a few metastable surface states with a distinct electronic structure that are only accessible at high adsorbate coverages in reaction conditions. In addition, while the activity of the dominant active site is nearly the same as that on the unreconstructed WB, the B-rich formations play an important role of isolating the active sites and preventing the passivation of the surface with H 2 bubble formation.

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

Bioaerosol Emission Characteristics from Laboratory Burns

Combustion processes can aerosolize and transport particles both from nonbiological and biological origin, with the latter termed bioaerosol particle (BAP). Previous work has shown an increase in the level of BAP in smoke plumes. The mechanism of their emission, whether from combustion of biological material or coemission with dust and soil from fire-driven winds, has yet to be examined. Here, we carried out a series of controlled combustion experiments to understand the role of vegetation type and combustion conditions in the direct emission of BAP. The fuels we used included broadleaf, evergreen, and grass. We measured the emitted fluorescent BAP using a wideband integrated bioaerosol system (WIBS), and we measured the viability of filter-collected BAP using flow cytometry. Our measurements showed that the size and absolute concentration of the fluorescent BAP, and the viability of the BAP emitted during combustion, depend on the combustion conditions. In addition, the type of fuel impacted the type of emitted fluorescent BAP fraction relative to the total concentration of the emitted aerosol.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Nanotechnology for Sulfur Cathodes

The field of lithium-sulfur batteries has benefited enormously from the advances in nanotechnology. At each step of technological improvement, lithium-sulfur batteries have relied upon techniques and methodologies brought upon by nanotechnology. Nanoporous material, heterogeneous nanocomposite, and hierarchical electrode developments have all been well-established as critical milestones for lithium-sulfur batteries. Overall, this review will briefly discuss the specific major roles of nanotechnology in lithium-sulfur batteries regarding practically relevant testing conditions in addition to research trends and future directions for electrocatalysis.

25 ENERGY STORAGE↗
DOE OSTI2020

Interfacial Electromechanics Predicts Phase Behavior of 2D Hybrid Halide Perovskites

Quasi-two-dimensional (2D) mixed-cation hybrid halide perovskites (A' 2 A N–1 M N X 3N+1 ; A' = large organic molecule with cationic group, A = [Cs + , CH 3 NH 3 + , HC(NH 2 ) 2 + ], M = [Pb, Sn, Ge], X = [I – , Br – , Cl – ]) have rapidly emerged as candidates to improve the structural stability and device lifetime of 3D perovskite semiconductor devices under operating conditions. The addition of the large A' cation to the traditional AMX 3 structure introduces several synthetic degrees of freedom and breaks M–X bonds, giving rise to peculiar critical phase behavior in the phase space of these complex materials. In this work, we propose a thermodynamic model parametrized by first-principles calculations to generate the phase diagram of 2D and quasi-2D perovskites (q-2DPKs) based on the mechanics and electrostatics of the interface between the A' cations and the metal halide octahedral network. Focusing on the most commonly studied methylammonium lead iodide system where A' is n-butylammonium (BA; CH 3 (CH 2 ) 3 NH 3 + ), we find that the apparent difficulty in synthesizing phase-pure samples with a stoichiometric index N > 5 can be attributed to the energetic competition between repulsion of opposing interfacial dipole layers and mechanical relaxation induced by interfacial stress. Our model shows quantitative agreement with experimental observations of the maximum phase-pure stoichiometric index (N crit ) and explains the nonmonotonic evolution of the lattice parameters with increasing stoichiometric index (N). This model is generalizable to the entire family of q-2DPKs and can guide the design of photovoltaic and optical materials that combine the structural stability of the q-2DPKs while retaining the charge carrier properties of their 3D counterparts.

14 SOLAR ENERGY↗
DOE OSTI2021

Physics-Informed Neural Network Method for Forward and Backward Advection-Dispersion Equations

Advection-dispersion equations (ADEs) are commonly used to describe transport phenomena in porous media. Even though mature discretization-based numerical methods for ADEs exist, some challenges still remain, especially when it comes to solving advection-dominated forward ADEs and diffusion-dominated backward ADEs. The latter problem usually arises in the source identification context and leads to numerically unstable grid-based solutions that require a form of regularization or should be treated as an inverse problem that is computationally more expensive because it requires solving the forward problem multiple times. In this study, we propose a discretization-free approach based on the physics-informed neural network (PINN) method for solving coupled ADE and Darcy flow equations with space-dependent hydraulic conductivity. In this approach, the hydraulic conductivity, hydraulic head, and concentration fields are approximated with deep neural networks (DNNs). We assume that the conductivity field is given by its values on a grid, and we use these values to train the conductivity DNN. The head and concentration DNNs are trained by minimizing the residuals of the flow equation and ADE and using the initial and boundary conditions as additional constraints. The PINN method is applied to one- and two-dimensional forward ADE problems, where its performance for various P\'{e}clet numbers ($Pe$) is compared with the analytical and numerical solutions. We find that the PINN method is accurate with errors of less than 1\% and outperforms some conventional discretization-based methods for $Pe$ larger that 100. Next, we demonstrate that the PINN method remains accurate for the backward ADEs, with the relative errors in most cases staying under 5\% compared to the reference concentration field. Finally, we show that when available, the concentration measurements can be easily incorporated in the PINN method and significantly improve (by more than 50\% in the considered cases) the accuracy of the PINN solution of the backward ADE.

He, Qizhi↗
DOE OSTI2020

A defect-resistant Co–Ni superalloy for 3D printing

Abstract Additive manufacturing promises a major transformation of the production of high economic value metallic materials, enabling innovative, geometrically complex designs with minimal material waste. The overarching challenge is to design alloys that are compatible with the unique additive processing conditions while maintaining material properties sufficient for the challenging environments encountered in energy, space, and nuclear applications. Here we describe a class of high strength, defect-resistant 3D printable superalloys containing approximately equal parts of Co and Ni along with Al, Cr, Ta and W that possess strengths in excess of 1.1 GPa in as-printed and post-processed forms and tensile ductilities of greater than 13% at room temperature. These alloys are amenable to crack-free 3D printing via electron beam melting (EBM) with preheat as well as selective laser melting (SLM) with limited preheat. Alloy design principles are described along with the structure and properties of EBM and SLM CoNi-base materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Complete polarization of electronic spins in OLEDs

At low temperatures and high magnetic fields, electron and hole spins in an organic light-emitting diode become polarized so that recombination preferentially forms molecular triplet excited-state species. For low device currents, magnetoelectroluminescence perfectly follows Boltzmann activation, implying a virtually complete polarization outcome. As the current increases, the magnetoelectroluminescence effect is reduced because spin polarization is suppressed by the reduction in carrier residence time within the device. Under these conditions, an additional field-dependent process affecting the spin-dependent recombination emerges, possibly related to the build-up of triplet excitons and their interaction with free charge carriers. Suppression of the EL alone does not prove electronic spin polarization. We therefore probe changes in the spin statistics of recombination directly in a dual singlet-triplet emitting material, which shows a concomitant rise in phosphorescence intensity as fluorescence is suppressed. Finite spin-orbit coupling in these materials gives rise to a microscopic distribution in effective g-factors of electrons and holes, Δg, i.e., a distribution in Larmor frequencies. This Δg effect in the pair, which mixes singlet and triplet, further suppresses singlet-exciton formation at high fields in addition to thermal spin polarization of the individual carriers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Automated classification of big X-ray diffraction data using deep learning models

Abstract In current in situ X-ray diffraction (XRD) techniques, data generation surpasses human analytical capabilities, potentially leading to the loss of insights. Automated techniques require human intervention, and lack the performance and adaptability required for material exploration. Given the critical need for high-throughput automated XRD pattern analysis, we present a generalized deep learning model to classify a diverse set of materials’ crystal systems and space groups. In our approach, we generate training data with a holistic representation of patterns that emerge from varying experimental conditions and crystal properties. We also employ an expedited learning technique to refine our model’s expertise to experimental conditions. In addition, we optimize model architecture to elicit classification based on Bragg’s Law and use evaluation data to interpret our model’s decision-making. We evaluate our models using experimental data, materials unseen in training, and altered cubic crystals, where we observe state-of-the-art performance and even greater advances in space group classification.

Chemistry↗
DOE OSTI2025

CAMELSH: A Large-Sample Hourly Hydrometeorological Dataset and Attributes at Watershed-Scale for CONUS

We present CAMELSH (Catchment Attributes and Hourly HydroMeteorology for Large-Sample Studies), the first large-sample hydrometeorological dataset at the hourly scale for the contiguous United States. CAMELSH intergrates hourly meteorological time series, catchment attributes and boundaries from GAGES-II and HydroATLAS for 9,008 catchments across diverse climatic, hydrological, and anthropogenic conditions. In addition, hourly streamflow time series is provided for 3,166 catchments. The dataset spans 45 years (1980–2024) with 11 meteorological variables from the NLDAS-2 forcing dataset, from which we compute nine climate indices related to precipitation, evapotranspiration, seasonality, and snow fraction. Additionally, CAMELSH includes two sets of catchment attributes: 439 from GAGES-II and 195 derived from HydroATLAS. These attributes include factors related to climate, geology, hydrology, river/stream morphology, landscape, nutrient, soil, topography, and anthropogenic influences. Developed in accordance with FAIR (Findability, Accessibility, Interoperability, and Reusability) principles, CAMELSH is the first large-sample dataset at an hourly timescale, supporting machine learning applications for short-term streamflow (flood) prediction and advancing data-driven hydrological research across multiple timescales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Mangrove peat and algae leachates elicit rapid and contrasting molecular and microbial responses in coastal waters

Abstract As sea level rises, previously sequestered blue carbon can be exported offshore as particulate or dissolved organic matter where it may be re-mineralized or sequestered. The priming effect, or interactive effects of organic matter turnover with a mixed substrate, is well described in soils, but still debated in aquatic systems. Priming may contribute to enhanced blue carbon re-mineralization in coastal environments. Here we examined mangrove-derived dissolved organic matter turnover in a lab incubation, with leachates from mangrove peat, 13 C-labeled algae, and peat+algae (primed). Particulate and dissolved organic matter were assessed; microbial metatranscriptomes were evaluated; and dissolved organic matter was characterized with high resolution mass spectrometry. Stable isotopes indicated rapid allocation of algal-derived dissolved organic matter into particulate organic matter. The algal treatment had the greatest increase in carbon dioxide, but primed and peat treatments had the greatest loss of dissolved organic carbon, greater RNA concentrations, and similar changes in total carbon dioxide. This suggests that, while total carbon dioxide did not increase under priming conditions, the addition of a peat substrate may promote microbial biomass production relative to carbon dioxide production. This work highlights that more targeted studies investigating the specific mechanisms of priming are necessary to address the molecular and microbial transformations associated with priming in aquatic systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Preventing leaching from lead water pipes with electrochemistry: an exploratory study

Toxic levels of lead leaching from ageing water distribution infrastructure affect over 5000 public drinking water systems in the US. Pipe replacement, the most effective solution to this problem, is prohibitively expensive. Additionally, chemical conditioning of drinking water using orthophosphates, although cost-effective, does not quickly stop lead leaching once it has started. We propose a novel approach to stop lead leaching: to rapidly form an insoluble scale within lead pipes using an external power supply. We report on the feasibility of this approach by first anodizing lead coupons and lead pipes reclaimed from a local water distribution using a phosphate electrolyte and different potentials, pH values, and phosphate concentrations. We subsequently exposed these anodized lead coupons and pipes to synthetic tap water to evaluate their lead leaching rates. We found that polarizing lead coupons in the presence of a 0.05 M phosphate solution decreased lead leaching by up to a 100-fold, relative to leaching from polished bare lead. Similarly, polarizing the reclaimed lead pipes (with a preexisting scale) decreased lead leaching from an average of 36 ppb to 7 ppb. These results were observed when applying potentials that favor Pb(IV) formation, which resulted in the buildup of PbO 2 and Pb 5 (PO 4 ) 3 OH in both lead coupons and pipes. Our findings indicate that this novel technology has the potential to rapidly decrease equilibrium lead levels in tap water below the EPA action limit of 15 ppb, and thus deserves further exploration.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Scalable mechanochemical synthesis of high-quality Prussian blue analogues for high-energy and durable potassium-ion batteries

Prussian blue analogues (PBAs) are recognized as promising cathode materials for potassium-ion batteries (PIBs), particularly the low-cost and high-energy K 2 Mn[Fe(CN) 6 ](KMnF). However, conventional solution-based synthesis inevitably introduces [Fe(CN) 6 ] 4− defects and lattice water while suffering low synthesis efficiency, unfavorable to the improvement of electrochemical performance and scalability. Here, in this work, we report a simple solvent-free mechanochemical strategy for the synthesis of a wide variety of K 2 M[Fe(CN) 6 ] (M = Mn, Mg, Ca, etc.) with negligible defects and water, and it is unprecedented to achieve kilogram-level products of high-quality KMnF within just 10 minutes. The as-prepared KMnF delivers a high energy density of 590 Wh kg −1 at 0.2 C and exhibits an astonishing stability over 10 000 cycles and rate ability up to 50 C in a potassium metal half-cell. Encouragingly, a high-areal-capacity pouch cell with 2.2 mAh cm −2 (16.5 mg cm −2 ) exhibits a capacity retention of 80.7% after 500 cycles. Furthermore, systematic in situ characterization reveals underlying mechanism insights into structure–performance relationships. Specifically, the fully coordinated Mn–N 6 octahedral configuration effectively suppresses Mn 3+ Jahn–Teller distortion, enabling reversible phase transitions under both high-voltage and long-term cycling conditions. In addition, minimal defects provide sufficient redox centers, while the continuous three-dimensional framework facilitates rapid K + diffusion kinetics. This work provides a new opportunity for the ultrafast, universal and scalable synthesis of high-quality PBAs, facilitating the practical application of PIBs while enabling precise structural and compositional design of novel PBAs.

Mechanochemical method↗
DOE OSTI2021

Two-color, intracavity pump–probe, cavity ringdown spectroscopy

Here, we report a proof-of-principle demonstration of intracavity pump–probe, cavity ringdown (CRD) detection in a three-mirror, traveling-wave cavity. With cavity-enhanced pump power and probe absorption path length, the technique is a generally applicable, high-sensitivity, high-selectivity detection method. In our experiments, the pump radiation is switched off during every other probe ringdown, which allows uncorrelated measurements of analyte and background cavity decay rates. The net, two-color signal from the difference between the pump-on and pump-off decay rates is immune to empty-CRD drifts and spectral overlaps from non-target molecular transitions. The immunity to the ringdown drifts allows longer signal-averaging and, thus, higher detection sensitivity. The ability to compensate for the background absorption enhances the detection selectivity in spectrally congested regions. Our technique is well-suited for trace-detection in the mid-IR region, where pump–probe schemes based on strong rovibrational transitions can be applied. In this work, two-color CRD detection is implemented on a ladder-type, three-level system based on the N 2 O, ν 3 = 1 ← 0, P(19) (pump) and ν 3 = 2 ← 1, R(18) (probe), rovibrational transitions. By frequency-locking two-quantum cascade lasers to the p-polarization (pump, Finesse = 5280) and s-polarization (probe, Finesse = 67 700) cavity modes, we achieve high intracavity pump power (36 W) and high probe ringdown rates (>2 kHz). The observed two-color spectra are simulated by a density-matrix, three-level system model that is solved under the constraints of the cavity resonance conditions. In addition to its background compensation capability, experimental flexibility in the selection of pump–probe schemes and signal insensitivity to intracavity laser power are further features that enhance the utility of our technique for mid-IR trace-detection.

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

Effects of local order parameter dependent transport coefficient in diblock copolymers under applied electric fields

In this work, we present an approach for constructing thermodynamically consistent time-dependent models relevant to thin films of diblock copolymers in applied electric fields. The approach is based on the principles of linear irreversible thermodynamics, and, in this work, it is applied to study the effects of electric fields on thin films of incompressible diblock copolymers. Enforcement of local incompressibility constraint at all times leads to a local order parameter dependent transport coefficient in the model for the diblock copolymers. The dependence of the transport coefficient on the local order parameter is used to relate it with the diffusion constant of Rouse chains and leads to sensitivity of the model to initial conditions. In addition, transient behavior is found to be affected when compared with an ad hoc model assuming a constant transport coefficient. Numerical results such as electric field induced alignment of lamellae domains due to the field are found to be in qualitative agreement with experiments. This approach opens up a systematic way of developing kinetic models for simulating effects of electrolytes added to thin films containing diblock copolymers in the presence of applied electric fields.

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

Accuracy of Kohn–Sham density functional theory for warm- and hot-dense matter equation of state

We study the accuracy of Kohn–Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with temperature-independent local/semilocal density functionals to determine the equations of state at compression ratios of 3x–7x and temperatures near 1 MK. We find very good agreement with path integral Monte Carlo benchmarks, while having significantly smaller error bars and smoother data, demonstrating the accuracy of DFT for the study of WDM and HDM at such conditions. In addition, using a Δ-machine learned force field scheme, we confirm that the DFT results are insensitive to the choice of exchange-correlation functional, whether local, semilocal, or nonlocal.

Suryanarayana, Phanish (ORCID:0000000151720049)↗
DOE OSTI2024

Sheath constraints on turbulent magnetised plasmas

Abstract A solid target in contact with a plasma charges (negatively) to reflect the more mobile species (electrons) and thus keep the bulk plasma quasineutral. To shield the bulk plasma from the charged target, there is an oppositely (positively) charged sheath with a sharp electrostatic potential variation on the Debye length scale λ D . In magnetised plasmas where the magnetic field is inclined at an oblique angle α with the target, some of the sheath potential variation occurs also on the ion sound gyroradius length scale ρ S cos ⁡ α , caused by finite ion gyro-orbit distortion and losses. We consider a collisionless and steady-state magnetised plasma sheath whose thickness l ms ∼ max ( λ D , ρ S cos ⁡ α ) is smaller than the characteristic length scale L of spatial fluctuations in the bulk plasma, such that the limit l ms / L → 0 is appropriate. Spatial structures are assumed to be magnetic field-aligned. In the case of small magnetic field angle α ∼ δ ≡ ρ S / L ≪ 1 , electric fields tangential to the target transport ions towards the target via E × B drifts at a rate comparable to the one from parallel streaming. A generalised form of the kinetic Bohm–Chodura criterion at the sheath entrance is derived by requiring that the sheath electric field have a monotonic spatial decay far from the target. The criterion depends on tangential gradients of potential and ion distribution function, with additional nontrivial conditions.

kinetic Bohm–Chodura condition↗