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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Tendencies of Soil Microbial NO Emissions During HI‐SCALE as Predicted by a Nitrification/Denitrification Scheme

Many atmospheric chemical processes, including the formation of secondary organic aerosol (SOA), are strongly modulated by the reactions of NO and NO 2 (NO x ). Though NO x is controlled by anthropogenic emissions near urban areas, in rural areas soil microbes can be a significant contribution to NO emission globally. The relative rates of emissions of different nitrogen-containing species (e.g., NO, N 2 O, HONO, and N 2 ) are strong functions of soil properties such as temperature, moisture content, pH, and soil carbon and nitrogen pools. However, typical large-scale biogeochemical models either express these emissions simplistically, or not at all. Here we investigate the potential impact of soil NO emissions on atmospheric chemistry and SOA formation over regional and monthly time scales, specifically the 2016 spring and summer Intensive Observational Periods (IOPs) of the Holistic Interactions of Shallow Clouds, Aerosols and Land Ecosystems (HI-SCALE) field campaign. We implement the soil NO nitrification/denitrification parameterization of Rasool et al. (2019) into the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem), supplemented by a 1-km soil moisture analysis. We then simulate both IOPs over the U.S. Great Plains, evaluating against ground stations and flight data. We show that soil NO emissions can account for a large fraction of total NO x and locally increase O 3 concentrations by up to 25%, while alleviating negative biases of gases and aerosols toward observations. Soil moisture and temperature changes between IOP1 and IOP2 lead to overall differences in emissions, but with large regional variability due to heterogeneous surface characteristics.

Atmoshpheric Chemistry↗
DOE OSTI2026

Urban Land Surface Effects on Summertime Clouds and Moist Convection in Houston Under Different Synoptic Conditions

Urban landscapes modify cloud formation and convection through complex thermodynamic and aerodynamic processes; however, their influence under different synoptic regimes remains poorly understood. This study investigates the impact of the Houston metropolitan area on summertime cloud cover and convective cell characteristics using a combination of satellite observations, radar data, and high-resolution process-based modeling. We isolate urban effects by comparing model simulations with realistic urban land cover against hypothetical scenarios where all urban areas are replaced by rural vegetation. Results reveal that Houston's land cover consistently enhances cloud fraction and convective activity relative to surrounding rural areas, altered by large-scale meteorological forcing. Under weakly forced conditions, enhanced surface heat flux primarily contributes to driving low-level convergence and vertical ascent, leading to over 8% cloud fraction increase between 2 and 6 km over the city. Under strongly forced conditions, urban influences manifest differently depending on cloud type. For non-convective clouds, the city acts as a barrier that decelerates and lifts moist southerly inflow, increasing low cloud cover over the urban core, while decreasing it downwind the city. For convective clouds, both synoptic ascent and urbanization modulate moisture redistribution and cloud structure, producing modest cloud enhancement over the city and slight suppression over the downwind area. Urbanization exerts small changes in the intensity of the convective cells; however, it significantly decreases their duration and traveling distance. This work highlights the importance of accounting for land surface heterogeneity in modeling clouds and precipitation and demonstrates that urban impacts on clouds are highly regime-dependent.

Liu, Ye [Pacific Northwest National Laboratory (PN↗
DOE OSTI2025

Impacts of Bulk Microphysics Scheme Structural Choices on Simulations of Rain Initiation Through Drop Coalescence

This study examines how different structural choices in bulk microphysics schemes impact the simulation of warm rain initiation. A single liquid category (SLC) approach prognosing up to four moments of a single drop size distribution (DSD) is compared to the traditional two-category, two-moment approach with separate DSDs for cloud and rain (four total prognostic variables). Different methods for calculating tendencies of the prognostic variables from drop collision-coalescence are also tested: a discretized numerical-integration approach, machine learning via neural networks, lookup tables, and traditional power law fits. Relative to simulations using a bin microphysics model, SLC gives smaller error overall than the two-category approach when numerical integration is used to calculate the collision-coalescence tendencies for both. Replacing the numerical integration with a pre-computed lookup table reduces computational cost with little loss of accuracy. However, using fitted power laws with SLC to represent the collision-coalescence tendencies substantially reduces accuracy and leads to an order of magnitude increase in error. It is also demonstrated that with SLC, reasonably accurate solutions are obtained using only three prognostic moments, while a two-moment SLC scheme leads to substantial error. Overall, both the choice of prognostic moments (e.g., SLC vs. two-category) and method to calculate the collision-coalescence tendencies are important to consider for minimizing errors in bulk schemes. SLC with a sufficiently detailed calculation of the collision-coalescence tendencies provides accurate solutions for a reasonable computational cost, providing a viable alternative to the traditional two-category, two-moment approach for bulk microphysics.

320 (cloud physics and chemistry)↗
DOE OSTI2026

Root Dynamics Mitigate Warm and Dry Biases over the Central United States

The central United States frequently exhibits warm and dry biases in simulations of summertime conditions, a persistent feature that remains unresolved. While previous studies linked these biases to misrepresented surface energy exchanges, the role of belowground processes remains poorly understood. Here, we demonstrate that inadequate representation of root water uptake in land surface models contributes to this bias. Using both offline Noah-MP and coupled WRF-Noah-MP simulations with static and dynamic root water uptake schemes, we show that the inclusion of dynamic root processes reduces 2-m air temperature biases and enhances precipitation, primarily by increasing the rain rate of convective systems. Offline and coupled simulations further reveal that the cooling effects and precipitation increases are amplified through positive land-atmosphere feedback, active only in the coupled model. These findings highlight an important role of root in modulating land-atmosphere interactions and underscore the need to refine root-zone processes to improve regional atmospheric simulations.

Yang, Zhao (ORCID:0000000288027130)↗
DOE OSTI2022

Keyhole fluctuation and pore formation mechanisms during laser powder bed fusion additive manufacturing

Keyhole porosity is a key concern in laser powder-bed fusion (LPBF), potentially impacting component fatigue life. However, some keyhole porosity formation mechanisms, e.g., keyhole fluctuation, collapse and bubble growth and shrinkage, remain unclear. Using synchrotron X-ray imaging we reveal keyhole and bubble behaviour, quantifying their formation dynamics. The findings support the hypotheses that: (i) keyhole porosity can initiate not only in unstable, but also in the transition keyhole regimes created by high laser power-velocity conditions, causing fast radial keyhole fluctuations (2.5-10 kHz); (ii) transition regime collapse tends to occur part way up the rear-wall; and (iii) immediately after keyhole collapse, bubbles undergo rapid growth due to pressure equilibration, then shrink due to metal-vapour condensation. Concurrent with condensation, hydrogen diffusion into the bubble slows the shrinkage and stabilises the bubble size. The keyhole fluctuation and bubble evolution mechanisms revealed here may guide the development of control systems for minimising porosity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Enhanced polarization and abnormal flexural deformation in bent freestanding perovskite oxides

Abstract Recent realizations of ultrathin freestanding perovskite oxides offer a unique platform to probe novel properties in two-dimensional oxides. Here, we observe a giant flexoelectric response in freestanding BiFeO 3 and SrTiO 3 in their bent state arising from strain gradients up to 3.5 × 10 7 m −1 , suggesting a promising approach for realizing ultra-large polarizations. Additionally, a substantial change in membrane thickness is discovered in bent freestanding BiFeO 3 , which implies an unusual bending-expansion/shrinkage effect in the ferroelectric membrane that has never been seen before in crystalline materials. Our theoretical model reveals that this unprecedented flexural deformation within the membrane is attributable to a flexoelectricity–piezoelectricity interplay. The finding unveils intriguing nanoscale electromechanical properties and provides guidance for their practical applications in flexible nanoelectromechanical systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Dirac-fermion-assisted interfacial superconductivity in epitaxial topological-insulator/iron-chalcogenide heterostructures

Abstract Over the last decade, the possibility of realizing topological superconductivity (TSC) has generated much excitement. TSC can be created in electronic systems where the topological and superconducting orders coexist, motivating the continued exploration of candidate material platforms to this end. Here, we use molecular beam epitaxy (MBE) to synthesize heterostructures that host emergent interfacial superconductivity when a non-superconducting antiferromagnet (FeTe) is interfaced with a topological insulator (TI) (Bi, Sb) 2 Te 3 . By performing in-vacuo angle-resolved photoemission spectroscopy (ARPES) and ex-situ electrical transport measurements, we find that the superconducting transition temperature and the upper critical magnetic field are suppressed when the chemical potential approaches the Dirac point. We provide evidence to show that the observed interfacial superconductivity and its chemical potential dependence is the result of the competition between the Ruderman-Kittel-Kasuya-Yosida-type ferromagnetic coupling mediated by Dirac surface states and antiferromagnetic exchange couplings that generate the bicollinear antiferromagnetic order in the FeTe layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Atomic-scale probing of short-range order and its impact on electrochemical properties in cation-disordered oxide cathodes

Abstract Chemical short-range-order has been widely noticed to dictate the electrochemical properties of Li-excess cation-disordered rocksalt oxides, a class of cathode based on earth abundant elements for next-generation high-energy-density batteries. Existence of short-range-order is normally evidenced by a diffused intensity pattern in reciprocal space, however, derivation of local atomic arrangements of short-range-order in real space is hardly possible. Here, by a combination of aberration-corrected scanning transmission electron microscopy, electron diffraction, and cluster-expansion Monte Carlo simulations, we reveal the short-range-order is a convolution of three basic types: tetrahedron, octahedron, and cube. We discover that short-range-order directly correlates with Li percolation channels, which correspondingly affects Li transport behavior. We further demonstrate that short-range-order can be effectively manipulated by anion doping or post-synthesis thermal treatment, creating new avenues for tailoring the electrochemical properties. Our results provide fundamental insights for decoding the complex relationship between local chemical ordering and properties of crystalline compounds.

25 ENERGY STORAGE↗
DOE OSTI2024

Solvation-property relationship of lithium-sulphur battery electrolytes

Abstract The Li-S battery is a promising next-generation battery chemistry that offers high energy density and low cost. The Li-S battery has a unique chemistry with intermediate sulphur species readily solvated in electrolytes, and understanding their implications is important from both practical and fundamental perspectives. In this study, we utilise the solvation free energy of electrolytes as a metric to formulate solvation-property relationships in various electrolytes and investigate their impact on the solvated lithium polysulphides. We find that solvation free energy influences Li-S battery voltage profile, lithium polysulphide solubility, Li-S battery cyclability and the Li metal anode; weaker solvation leads to lower 1 st plateau voltage, higher 2 nd plateau voltage, lower lithium polysulphide solubility, and superior cyclability of Li-S full cells and Li metal anodes. We believe that relationships delineated in this study can guide the design of high-performance electrolytes for Li-S batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Many-body enhancement of high-harmonic generation in monolayer MoS2

Abstract Many-body effects play an important role in enhancing and modifying optical absorption and other excited-state properties of solids in the perturbative regime, but their role in high harmonic generation (HHG) and other nonlinear response beyond the perturbative regime is not well-understood. We develop here an ab initio many-body method to study nonperturbative HHG based on the real-time propagation of the non-equilibrium Green’s function with the GW self energy. We calculate the HHG of monolayer MoS 2 and obtain good agreement with experiment, including the reproduction of characteristic patterns of monotonic and nonmonotonic harmonic yield in the parallel and perpendicular responses, respectively. Here, we show that many-body effects are especially important to accurately reproduce the spectral features in the perpendicular response, which reflect a complex interplay of electron-hole interactions (or exciton effects) in tandem with the many-body renormalization and Berry curvature of the independent quasiparticle bandstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interconnected nanoconfining pore networks enhance catalyst CO 2 interaction in electrified reactive capture

Systems that sequentially capture and upgrade CO 2 from air to fuels/fuel-intermediates, such as syngas and ethylene, rely on an energy-intensive CO 2 release process. Electrified reactive capture systems transform CO 2 obtained directly from carbonate capture liquid into products. Previous reactive capture systems show a decline in Faradaic efficiencies (FE) at current densities above 200 mA/cm 2 . Here we show the chemical origins of this problem, finding that prior electrocatalyst designs failed to arrest, activate, and reduce in situ-generated CO 2 (i-CO 2 ) before it traversed the catalyst layer and entered the tailgas stream. We develop a templated synthesis to define pore structures and the sites of Ni single atoms, and find that carbon-nitrogen-based nanopores are effective in accumulating i-CO 2 via short-range, non-electrostatic interactions between CO 2 molecules and the nanochannel walls. These interactions confine and enrich i-CO 2 within the pores, enhancing its binding and activation. We report as a result carbonate electrolysis at 300 mA/cm 2 with FE to CO of 50% ± 3%, and with <1% CO 2 in the tailgas outlet stream. This corresponds to a projected energy efficiency (EE) to 2:1 syngas of 46% at 300 mA/cm 2 when H 2 is added using a water electrolyzer.

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

Insights on the corrosion thermodynamics of chromium in molten LiF-NaF-KF eutectic salts

The thermodynamic stability of chromium in the Cr 0 , Cr 2+ , and Cr 3+ oxidation states considering various F - ion coordination compounds was investigated in molten LiF–NaF-KF (FLiNaK) eutectic salt. Potential fluoride ion activity (F - and CrF 3 - ) diagrams were constructed to predict the most stable Cr oxidation states as a function of anion activity, solvation state of chromium ions and potential at 600 °C. The Gibbs free energies of these compounds were estimated by utilizing a combined cyclic voltammetry – Nernst theory analysis approach in FLiNaK salt. To verify the constructed diagrams, X-ray diffraction was utilized after exposure of Cr at various applied potentials to determine whether compounds detected in solidified FLiNaK salts agreed with thermodynamic calculations. This work aims to identify key thermodynamic factors that are significant to chromium corrosion for molten salt nuclear reactor applications. The F - stability region spans the entire region where spontaneous corrosion of Cr occurs. Cr may be oxidized to Cr 2+ and Cr 3+ in the presence HF (due to moisture as an impurity) spontaneously except some conditions of p 1/2 H 2 /a HF etc. This situation is not changed qualitatively for various states of solvation between oxidized Cr solute in F - solvent and this aspect is substantially similar for the two cases (pair 1: Cr 0 /CrF 3 - / CrF 6 3- ; pair 2: Cr 0 /CrF 4 2- /CrF 5 2- ) considered in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Uncovering the re-distribution mechanism of Ni in a de-alloyed Ni-Cr alloy in molten fluorinated salts

A mechanism of Ni redeposition during dealloying corrosion of Ni-Cr is investigated. A model Ni20Cr (wt%) metal alloy was exposed to molten LiF-NaF-KF eutectic (FLiNaK) at 600 °C and at an applied potential of +2.1 VK+/K, above the critical potential for onset of dealloying. Upon extended exposure times (up to 12 h), prominent salt-filled corrosion channels emerge along grain boundaries. A unique grain boundary corrosion mechanism, with respect to the exposed faces of the grains, a central focus of this investigation, is intrinsically connected to the formation of high purity Ni-rich de-alloyed regions within the salt-filled channel. We implement microscale techniques such as energy dispersive spectroscopy (EDS) and electron backscatter diffraction (EBSD) to uncover morphological and compositional variations in relevance to the formation of bicontinuous porosity from corrosion dealloying. To rationalize our findings, a phase-field model is developed and discovers a mechanism in which dissolved Ni from one grain can be redeposited on an adjacent grain at a given difference in interfacial energies. The interaction of chemical and structural factors at the grain boundaries plays a central role in elucidating the dynamics of this phenomenon and its implications towards corrosion.

Mills, Sean H↗
DOE OSTI2025

Modification of Ni-20Cr corrosion dealloying behavior in molten fluorides via cold work induced plastic deformation

The corrosion dealloying behavior of cold-worked (CW) Ni20Cr alloy (wt%) was studied in molten LiF-NaF-KF (or FLiNaK) salts at 600 °C, equal to a homologous temperature (TH) of 0.52. Alloys were cold-rolled to achieve reductions of thickness of 10%, 30%, and 50% introducing plastic deformation and a high density of dislocations. Potentiostatic holds (Eapplied) were applied in two different electrode potential regimes. At 1.75VK+/K$${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$, Cr dealloying to Cr(II) and Cr(III) is predominant, while at 1.90 VK+/K$${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$, both Ni and Cr are oxidized in molten FLiNaK at 600 °C. In these potential regimes, dealloyed Ni20Cr displayed bicontinuous porosity within the grain interior and at grain boundaries, driven by the high driving force for Cr dissolution and sustained by defect mediated outward solid state diffusion of Cr in parallel with surface diffusion of Ni. The bicontinuous porous structure developed was observed to undergo further coarsening and densification of the Ni-rich ligaments at a higher electrode potential. The main effect of CW observed is the introduction of plastic deformation and dislocation substructures that serve as short-circuit paths for Cr solid state diffusion to surfaces exposed to FLiNaK. This modified the evolution of the bicontinuous porous structure which increased with CW substantially. Kinetic analysis reveals that the Cr dealloying at +1.75 VK+/K$${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$ and 1.90 VK+/K$${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$ is initially charge transfer controlled, except for the 50% CW condition at 1.90 VK+/K$${\text{V}}_{{\text{K}}^{+}/{\text{K}}}$$, where the process becomes limited by slow Cr defect mediated bulk diffusion. The rate determining factors are explored and compared to experimental results.

Chan, Ho Lun↗
DOE OSTI2025

Abundant ammonia and nitrogen-rich soluble organic matter in samples from asteroid (101955) Bennu

Organic matter in meteorites reveals clues about early Solar System chemistry and the origin of molecules important to life, but terrestrial exposure complicates interpretation. Samples returned from the B-type asteroid Bennu by the Origins, Spectral Interpretation, Resource Identification, and Security–Regolith Explorer mission enabled us to study pristine carbonaceous astromaterial without uncontrolled exposure to Earth’s biosphere. Here we show that Bennu samples are volatile rich, with more carbon, nitrogen and ammonia than samples from asteroid Ryugu and most meteorites. Nitrogen-15 isotopic enrichments indicate that ammonia and other N-containing soluble molecules formed in a cold molecular cloud or the outer protoplanetary disk. We detected amino acids (including 14 of the 20 used in terrestrial biology), amines, formaldehyde, carboxylic acids, polycyclic aromatic hydrocarbons and N-heterocycles (including all five nucleobases found in DNA and RNA), along with ~10,000 N-bearing chemical species. All chiral non-protein amino acids were racemic or nearly so, implying that terrestrial life’s left-handed chirality may not be due to bias in prebiotic molecules delivered by impacts. The relative abundances of amino acids and other soluble organics suggest formation and alteration by low-temperature reactions, possibly in NH 3 -rich fluids. Bennu’s parent asteroid developed in or accreted ices from a reservoir in the outer Solar System where ammonia ice was stable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

An underestimated negative cloud feedback from cloud lifetime changes

As the atmosphere warms, part of the cloud population shifts from ice and mixed phase (“cold”) to liquid (“warm”) clouds. Because warm clouds are more reflective and longerlived, this phase change reduces the solar flux absorbed by Earth and constitutes a negative radiative feedback. This cooling feedback is weaker in CMIP6 than in CMIP5, contributing to greater greenhouse warming. While this change is often attributed to improvements in simulated cloud phase, another model bias persists: warm clouds precipitate too readily, potentially leading to underestimated negative lifetime feedbacks. In this work, we modify a climate model to better simulate warm rain probability and find it exhibits a cloud lifetime feedback nearly three times larger than the default model. This suggests model errors in cloud-precipitation processes may bias cloud feedbacks as much as CMIP5–CMIP6 climate sensitivity differences. Reliable climate model projections therefore require improved cloud process realism guided by process-oriented observations and observational constraints.

54 ENVIRONMENTAL SCIENCES↗