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DOE OSTI2024

Integrating Tide‐Driven Wetland Soil Redox and Biogeochemical Interactions Into a Land Surface Model

Abstract Redox processes, aqueous and solid‐phase chemistry, and pH dynamics are key drivers of subsurface biogeochemical cycling and methanogenesis in terrestrial and wetland ecosystems but are typically not included in terrestrial carbon cycle models. These omissions may introduce errors when simulating systems where redox interactions and pH fluctuations are important, such as wetlands where saturation of soils can produce anoxic conditions and coastal systems where sulfate inputs from seawater can influence biogeochemistry. Integrating cycling of redox‐sensitive elements could therefore allow models to better represent key elements of carbon cycling and greenhouse gas production. We describe a model framework that couples the Energy Exascale Earth System Model (E3SM) Land Model (ELM) with PFLOTRAN biogeochemistry, allowing geochemical processes and redox interactions to be integrated with land surface model simulations. We implemented a reaction network including aerobic decomposition, fermentation, sulfate reduction, sulfide oxidation, methanogenesis, and methanotrophy as well as pH dynamics along with iron oxide and iron sulfide mineral precipitation and dissolution. We simulated biogeochemical cycling in tidal wetlands subject to either saltwater or freshwater inputs driven by tidal hydrological dynamics. In simulations with saltwater tidal inputs, sulfate reduction led to accumulation of sulfide, higher dissolved inorganic carbon concentrations, lower dissolved organic carbon concentrations, and lower methane emissions than simulations with freshwater tidal inputs. Model simulations compared well with measured porewater concentrations and surface gas emissions from coastal wetlands in the Northeastern United States. These results demonstrate how simulating geochemical reaction networks can improve land surface model simulations of subsurface biogeochemistry and carbon cycling.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Spin and orbital excitations through the metal-to-insulator transition in Cd 2 Os 2 O 7 probed with high-resolution resonant inelastic x-ray scattering

Here, high-resolution resonant inelastic x-ray scattering measurements (ΔE=46meV) have been performed on Cd 2 Os 2 O 7 through the metal-to-insulator transition (MIT). A magnetic excitation at 125 meV evolves continuously through the MIT, in agreement with recent Raman-scattering results, and provides further confirmation for an all-in all-out magnetic ground state. Asymmetry of this feature is likely a result of coupling between the electronic and the magnetic degrees of freedom. We also observe a broad continuum of interband excitations centered at 0.3 eV energy loss. This is indicative of significant hybridization between Os 5d and O 2p states and the concurrent itinerant nature of the system. In turn, this suggests a possible breakdown of the free-ion model for Cd 2 Os 2 O 7 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Octahedral oxide glass network in ambient pressure neodymium titanate

Abstract Rare-earth titanates form very fragile liquids that can be made into glasses with useful optical properties. We investigate the atomic structure of 83TiO 2 -17Nd 2 O 3 glass using pair distribution function (PDF) analysis of X-ray and neutron diffraction with double isotope substitutions for both Ti and Nd. Six total structure factors are analyzed (5 neutron + 1 X-ray) to obtain complementary sensitivities to O and Ti/Nd scattering, and an empirical potential structure refinement (EPSR) provides a structural model consistent with the experimental measurements. Glass density is estimated as 4.72(13) g cm −3 , consistent with direct measurements. The EPSR model indicates nearest neighbor interactions for Ti-O at $$\overline{r}_{TiO}$$ r ¯ TiO = 1.984(11) Å with coordination of $$n_{TiO}$$ n TiO = 5.72(6) and for Nd-O at $$\overline{r}_{NdO}$$ r ¯ NdO = 2.598(22) Å with coordination of $$n_{NdO}$$ n NdO = 7.70(26), in reasonable agreement with neutron first order difference functions for Ti and Nd. The titanate glass network comprises a mixture of distorted Ti-O 5 and Ti-O 6 polyhedra connected via 71% corner-sharing and 23% edge-sharing. The O-Ti coordination environments include 15% nonbridging O-Ti 1 , 51% bridging O-Ti 2 , and 32% tricluster O-Ti 3 . This structure is highly unusual for oxide glasses melt-quenched at ambient pressure, as it consists of Ti-O x predominantly in octahedral (with nearly no tetrahedral) coordination.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Restoration of color images by multichannel Kalman filtering

A Kalman filter for optimal restoration of multichannel images is presented. This filter is derived using a multichannel semicausal image model that includes between-channel degradation. Both stationary and nonstationary image models are developed. This filter is implemented in the Fourier domain and computation is reduced from O(Lambda3N3M4) to O(Lambda3N3M2) for an M x M N-channel image with degradation length Lambda. Color (red, green, and blue (RGB)) images are used as examples of multichannel images, and restoration in the RGB and YIQ domains is investigated. Simulations are presented in which the effectiveness of this filter is tested for different types of degradation and different image model estimates.

Galatsanos, Nikolas P.↗

NASA NTRS1994

A Monte Carlo simulation of the effect of ion self-collisions on the ion velocity distribution function in the high-latitude F-region

Non-Maxwellian ion velocity distribution functions have been theoretically predicted and confirmed by observations, to occur at high latitudes. These distributions deviate from Maxwellian due to the combined effect of the E x B drift and ion-neutral collisions. At high altitude and/or for solar maximum conditions, the ion-to-neutral density ratio increases and, hence, the role of ion self-collisions becomes appreciable. A Monte Carlo simulation was used to investigate the behavior of O(+) ions that are E x B-drifting through a background of neutral O, with the effect of O(+) (Coulomb) self-collisions included. Wide ranges of the ion-to-neutral density ratio n(sub i)/n(sub n) and the electrostatic field E were considered in order to investigate the change of ion behavior with solar cycle and with altitude. For low altitudes and/or solar minimum (n(sub i)/n(sub n) less than or equal to 10(exp -5)), the effect of self-collisions is negligible. For higher values of n(sub i)/n(sub n), the effect of self-collisions becomes significant and, hence, the non-Maxwellian features of the O(+) distribution are reduced. The Monte Carlo results were compared to those that used simplified collision models in order to assess their validity. In general, the simple collision models tend to be more accurate for low E and for high n(sub i)/n(sub n).

Barghouthi, I. A.↗

DOE OSTI2024

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

To address the challenge of performance portability and facilitate the implementation of electronic structure solvers, we developed the basic matrix library (BML) and Parallel, Rapid O(N), and Graph-based Recursive Electronic Structure Solver (PROGRESS) library. The BML implements linear algebra operations necessary for electronic structure kernels using a unified user interface for various matrix formats (dense and sparse) and architectures (CPUs and GPUs). Focusing on density functional theory and tight-binding models, PROGRESS implements several solvers for computing the single-particle density matrix and relies on BML. In this paper, we describe the general strategies used for these implementations on various computer architectures, using OpenMP target functionalities on GPUs, in conjunction with third-party libraries to handle performance critical numerical kernels. In this study, we demonstrate the portability of this approach and its performance in benchmark problems.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Complex Fluorine Chemical Potential Effects on the Shape and Compositional Heterogeneity of KTa 1– x Nb x O 3 Nanoparticles

When kinetic conditions dominate and dictate the growth in a nanoparticle synthesis, properties of the synthesis environment can have considerable effects on the properties of the products. Such effects were studied here, where the solution environment was changed via the addition of KF to the hydrothermal syntheses of KTa 1– x Nb x O 3 and KTaO 3 . One result demonstrated the straightforward cause-and-effect relationship between the solution and reaction kinetics: KF directly increased the solution stability of the Ta species and therefore decreased its reaction rate, resulting in a change in composition heterogeneity of Ta and Nb in the KTa 1– x Nb x O 3 particles. However, not all effects are so simple; changing the chemical potential of the solution with KF can also promote the formation of particles with anisotropic defect enhanced kinetic Wulff shapes instead of cuboidal shapes. The increased F chemical potential in the solution enabled the formation of planar defects in the bulk, which accelerated growth in-plane to form particles characterized by flat rectangular flake geometries. In this work, thermodynamic modeling with density functional theory calculations confirmed that sufficient KF concentrations can drive the formation of a defect phase K n +1 Ta n O 3 n F.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Benchmarking near-term quantum devices with the variational quantum eigensolver and the Lipkin-Meshkov-Glick model

The variational quantum eigensolver is a promising algorithm for noisy intermediate scale quantum (NISQ) computation. Verification and validation of NISQ algorithms' performance on NISQ devices is an important task. Here, we consider the exactly diagonalizable Lipkin-Meshkov-Glick (LMG) model as a candidate for benchmarking NISQ computers. We use the Bethe Ansatz to construct eigenstates of the trigonometric LMG model using quantum circuits inspired by the LMG's underlying algebraic structure. We construct circuits with depth $\mathcal{O}$(N) and $\mathcal{O}$(log 2 N) that can prepare any trigonometric LMG eigenstate of N particles. The number of gates required for both circuits is $\mathcal{O}$(N). The energies of the eigenstates can then be measured and compared to the exactly known answers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1987

Diatomic molecules in the solar infrared spectrum from ATMOS-SL 3 high resolution observations

The ATMOS Fourier Transform Spectrometer has observed, for the first time, the solar infrared spectrum, from 2 to 16 microns, free of any telluric absorption. A very large number of molecular lines are present on these high quality spectra: vibration-rotation lines of CO (Delta-v = 1 and 2; including the isotopic species C-13, O-18 and O-17), CH, NH, OH and pure rotation lines of OH. The analysis of these lines will allow to derive accurate values for the solar abundances of C, N and O and the isotopic ratios C-13/C-12, O-18/O-16, and O-17/O-16, to test the photospheric model from high to deep layers, to test the electric dipole moment functions of the different molecules and to derive much better molecular constants for CH.

Grevesse, Nicolas↗

NASA NTRS1991

Discovery of a fast radiative shock wave in the Cygnus Loop using the Hopkins Ultraviolet Telescope

Observations of the far-ultraviolet spectrum of a bright radiative filament on the eastern edge of the Cygnus Loop supernova remnant are described which were made through the Hopkins Ultraviolet Telescope aboard the Astro-1 Space Shuttle mission in December 1990. Observations include strong emission lines of C III 977, N III 991, and O VI 032, 1038 and many fainter lines. A comparison of this spectrum with shock model calculations indicates that the emission at this position in the Cygnus Loop is dominated by 170 km/s shock wave.

Blair, William P.↗

NASA NTRS1993

A Study of Pioneer Venus Nightglow Spectra

The work performed during the 12-month period of this contract involved: (1) further analysis of latitudinal variations in the Venusian NO nightglow intensity from PVOUVS data; (2) corrections made to the input data for the VTGCM model, relating specifically to a factor of three increase in the three-body recombination rate coefficient of N + O; (3) consideration of limits on the rate of reaction of N-atoms with CO2; (4) consideration of the Venusian equivalent of the terrestrial hot N-atom reaction for NO production; and (5) successful location of video images of meteor trails from space, for the purpose of making a comparison with the meteor trail that we have hypothesized as an explanation of intense UV spectra observed on a particular Pioneer Venus (PV) orbit.

Slanger, Tom G.↗

DOE OSTI2023

Plasma Properties in the Earth's Magnetosheath Near the Subsolar Magnetopause: Implications for Geocoronal Density Estimates

Combined in situ ion measurements and remote sensing of energetic neutral atoms are used to determine the geocoronal Hydrogen density at large (∼10 R E ) distances from the Earth. This method for determining the geocoronal density requires global magnetospheric modeling. Observations in the Earth's subsolar magnetosheath from the Magnetospheric Multiscale mission are used to determine the accuracy of using global models to predict the geocoronal density. On average, gas dynamic and magnetohydrodynamic (MHD) models and observations are in reasonable agreement, with differences <25%. In addition, the MHD model subsolar magnetopause is about 0.5 R E sunward of the observed location. However, variations around averages are large (up to a factor of 2), indicating that global models introduce relatively large uncertainties in geocoronal density estimates. Finally, the critical ion flux in the Interstellar Boundary Explorer IBEX‐Hi energy range is often minimally affected by fluctuations of a factor of 2 in the density.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Numerical Water Tracers in the Atmospheric Component of the Energy Exascale Earth System Model: Implementation and Changes in Moisture Origin

Numerical water tracers are implemented in the Energy Exascale Earth System Model version 2. Simulations performed with the water‐tag‐enabled model for both pre‐industrial and future greenhouse gas concentrations reveal a marked increase in the role of mid‐latitude and southern subtropical regions as exporters of atmospheric moisture—to the extratropical upper troposphere and the tropical free troposphere. For the latter, the northward shift of the Intertropical Convergence Zone increases cross‐hemispheric transport of subtropical water vapor to the Northern Hemisphere. In the polar regions, most of the lower tropospheric moistening instead arises from increases in local evaporation. These findings illustrate the utility of the water tags, underscore critical changes in global hydrologic cycle, and provide insight into atmospheric dynamics under future climate scenarios. For applications when a global grid is desired, we additionally propose a novel statistical reconstruction, based on copula modeling, of the joint distribution of origin of water vapor, which reduces the number of tracers from order $\mathcal{O}\left({n}^{2}\right)$to order $\mathcal{O}(n)$, substantially ameliorating the considerable computational cost of water tracers. This statistical reconstruction is particularly beneficial to the interpretation of the relationship between latitude and longitude of origin of moisture over the tropical oceans and in the lower troposphere over land.

copula modeling↗

DOE OSTI2020

How Noninnocent Spectator Species Improve the Oxygen Reduction Activity of Single-Atom Catalysts: Microkinetic Models from First-Principles Calculations

Graphene-based single-atom catalysts are promising alternatives to platinum-based catalysts for fuel cell applications. Different transition metals have been screened using electronic structure methods by estimating onset potentials from the most endergonic elementary reaction step. Here, we calculate onset potentials for the oxygen reduction reaction on metal atoms embedded in N-substituted graphene di-vacancies by virtue of first-principles-informed microkinetic analysis. We find that for more oxophilic metals (Cr, Fe, Mn, and Ru), purely thermodynamic models systematically underestimate onset potentials. Furthermore, the oxophilic metals (Cr, Fe, Mn, and Ru) are oxidized under reaction conditions, leading to an increase in activity compared to their reduced state. Importantly, coadsorbed O m H n species actively participate in the reaction, which requires a dynamic treatment of spectator species. These findings highlight the limitations of thermodynamic analyses for electrocatalytic processes, which commonly assume the same oxidation state for each metal, and show that deviations between computational and experimental onset potentials cannot be solely attributed to the shortcomings of the electronic structure methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

A multi model ensemble reveals net climate benefits from regenerative practices in US Midwest croplands

Process-based cropping systems models (CSMs) are key components of measurement, monitoring, reporting, and verification frameworks of carbon markets, but model-specific differences limit their applicability across diverse pedo-climatic conditions and agronomic practices. Multi-model ensemble (MME) provides an opportunity to better estimate changes in soil organic carbon (SOC) and nitrous oxide (N 2 O) emissions from agronomic practices at scale. We used an MME across 46 million hectares of US Midwest cropland at a resolution of 4-km 2 to assess the aggregate ability of different regenerative practices to sequester SOC and N 2 O emissions compared to their counterfactual dynamic baselines. MME was validated against long-term trials and compared to its constituent CSMs, showing greater accuracy and lower uncertainty. The results show that adopting no-till combined with cover crops increased SOC stocks by 0.36 ± 0.12 Mg ha -1 yr -1 , corresponding to a net regional SOC gain of 16.4 Tg C yr -1 compared to business-as-usual baselines. These benefits are halved when each management is practiced individually, and the SOC gains are only fully realized with low initial carbon stock. By including N 2 O emissions, we can assess the overall climate mitigation potential, specifically, the extent to which carbon sequestration can offset direct N 2 O emissions. The magnitude of this potential varies depending on management practices and geographic location with net climate benefits on average ranging from 0 to 3 Mg CO 2 -eq ha -1 yr -1 . High-resolution MME results allow for robust estimates of climate mitigation, reducing barriers to carbon market participation and supporting regenerative agriculture initiatives at scale.

carbon credits↗

DOE OSTI2023

Radiation Transport Two-temperature GRMHD Simulations of Warped Accretion Disks

In many black hole (BH) systems, the accretion disk is expected to be misaligned with respect to the BH spin axis. If the scale height of the disk is much smaller than the misalignment angle, the spin of the BH can tear the disk into multiple, independently precessing "sub-disks." This is most likely to happen during outbursts in black hole X-Ray binaries (BHXRBs) and in active galactic nuclei (AGNs) accreting above a few percent of the Eddington limit, because the disk becomes razor-thin. Disk tearing has the potential to explain variability phenomena including quasi-periodic oscillations in BHXRBs and changing-look phenomena in AGNs. Here, we present the first radiative two-temperature general relativistic magnetohydrodynamic (GRMHD) simulation of a strongly tilted (65°) accretion disk around an M BH = 10 M ⊙ BH, which tears and precesses. This leads to luminosity swings between a few percent and 50% of the Eddington limit on sub-viscous timescales. Surprisingly, even where the disk is radiation-pressure-dominated, the accretion disk is thermally stable over t ≳ 14,000 r g /c. This suggests warps play an important role in stabilizing the disk against thermal collapse. The disk forms two nozzle shocks perpendicular to the line of nodes where the scale height of the disk decreases tenfold and the electron temperature reaches T e ~ 10 8 –10 9 K. In addition, optically thin gas crossing the tear between the inner and outer disk gets heated to T e ~ 108 K. This suggests that warped disks may emit a Comptonized spectrum that deviates substantially from idealized models.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1992

X-ray observations of sunspot penumbral structure

High-resolution coronal observations with the Normal Incidence X-ray Telescope (NIXT) reveal previously unobserved structure in the magnetic fields above a sunspot. The X-ray images are precisely aligned with a continuum photospheric image taken at the same time. The X-ray brightness traces magnetic field lines and shows: (1) that none of the bright loops originate in the spot umbra and (2) that some field lines emerging from the inner penumbra connect to regions far away from the spot. Such large-scale structures must remain distinct from the shallowly inclined fields in the outer penumbra. In particular, they cannot be involved in any interchange between the bright and dark filaments. This imposes constraints on models of penumbral convection.

Sams, B. J., III↗

NASA NTRS2011

Maritime Aerosol Network as a Component of AERONET - First Results and Comparison with Global Aerosol Models and Satellite Retrievals

The Maritime Aerosol Network (MAN) has been collecting data over the oceans since November 2006. Over 80 cruises were completed through early 2010 with deployments continuing. Measurement areas included various parts of the Atlantic Ocean, the Northern and Southern Pacific Ocean, the South Indian Ocean, the Southern Ocean, the Arctic Ocean and inland seas. MAN deploys Microtops handheld sunphotometers and utilizes a calibration procedure and data processing traceable to AERONET. Data collection included areas that previously had no aerosol optical depth (AOD) coverage at all, particularly vast areas of the Southern Ocean. The MAN data archive provides a valuable resource for aerosol studies in maritime environments. In the current paper we present results of AOD measurements over the oceans, and make a comparison with satellite AOD retrievals and model simulations.

Smirnov, A.↗