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NASA NTRS2002

SOHO/CDS Measurements of Coronal EUV Polarization above the Limb

Attempts to measure polarization in coronal extreme ultraviolet (EUV) emission above the solar limb have been made using the SOHO/CDS normal-incidence spectrometer which has a polarization sensitivity of about 50%, a property that causes variations in intensity response as a function of the spacecraft's roll angle for polarized light. Such observations were made on the disk and up to 0.22 solar radii above the solar limb in a number of EUV lines during two special roll-maneuvers of the SOHO spacecraft. Measurements of intensity gradients were made above a modestly active equatorial region in 1997 and above a relatively cool polar region in 2001. Observed emission lines include He I 584 A, He II 304 A, O IV 555+610 A, O V 630 A, Mg IX 368 A, Mg X 610+625 A, and Si XI 303 A, formed at temperatures that evenly cover the range in log T from 4.1 to 6.2. Near the disk, measured intensities of all lines fall off exponentially at different rates that can be used to determine the density scale-heights of the emitting plasma, since this emission is dominated by collisional excitation with an Ne-squared dependence. Assuming hydrostatic equilibrium, the intensity gradient for each line can then be converted into a 'scale-height temperature', which is found to be closely related to the ionization temperature of each line over the wide range of lines and solar conditions observed. Thus the large-scale corona is remarkably uniform, even though clearly displaying a great deal of structure and non-uniformity on smaller spatial scales. Beyond a certain distance, intensity gradients of the cooler lines switch over to a flatter exponential slope, suggesting that this radiation is dominated by resonance scattering which varies as Ne to the first power. Such radiation should also be linearly polarized in the plane containing the line-of-sight and the solar center, a signature that would strongly confirm this interpretation.

Thomas, Roger J.↗

DOE OSTI2024

Weakly solvating ester electrolyte for high voltage sodium-ion batteries

Ethyl acetate (EA) was identified as a promising electrolyte solvent for sodium-ion batteries (SIBs), exhibiting low viscosity, cost-effectiveness, and low toxicity. Despite a significant portion of aggregation being linked to the weak solvation of Na + /EA as revealed by molecular dynamics (MD) simulations, pulsed-field gradient nuclear magnetic resonance (pfg-NMR) analysis identified a noteworthy Na+ diffusion coefficient of 3.95×10 -10 m 2 s -1 at 25°C in the presence of 1 m NaPF 6 salt. Employing fluoroethylene carbonate (FEC) as a film-forming additive to create electrode-electrolyte interphase, this electrolyte surprisingly made ~210 mAh Na 0.97 Ca 0.03 [Mn 0.39 Fe 0.31 Ni 0.22 Zn 0.08 ]O 2 (NCMFNZO)/hard carbon (HC) pouch cells achieve a lengthy cycling lifetime of 250 cycles with ~80 % capacity retention, cycled up to 4.0 V at 40°C. X-ray photoelectron spectroscopy (XPS) revealed increasing interphasial organic species over cycling, augmenting charge transfer resistance on both cathode and anode, particularly during fast charging or low temperatures (<10°C), promoting Na plating. Finally, gas chromatography-mass spectrometry combined with density functional theory identified CO 2 as the major gas generated from charged cathode/electrolyte interactions, exhibiting temperature/voltage dependence.

25 ENERGY STORAGE↗

DOE OSTI2025

Atomic ionization: sd energy imbalance and Perdew–Zunger self-interaction correction energy penalty in 3d atoms

To accurately describe the energetics of transition metal systems, density functional approximations (DFAs) must provide a balanced description of s- and d- electrons. One measure of this is the sd transfer error, which has previously been defined as E ( 3 d n − 1 4 s 1 ) − E ( 3 d n − 2 4 s 2 ) . Theoretical concerns have been raised about this definition due to its evaluation of excited-state energies using ground-state DFAs. A more serious concern appears to be strong correlation in the 4s 2 configuration. Here, we define a ground-state measure of the sd energy imbalance, based on the errors of s- and d-electron second ionization energies of the 3d atoms, that effectively circumvents the aforementioned problems. We find an improved performance as we move from the local spin density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) to the regularized and restored Strongly Constrained and Appropriately Normed (r 2 SCAN) meta-GGA for first-row transition metal atoms. However, we find large (∼2 eV) ground-state sd energy imbalances when applying a Perdew–Zunger 1981 self-interaction correction. This is attributed to an “energy penalty” associated with the noded 3d orbitals. A local scaling of the self-interaction correction to LSDA results in a balance of s- and d-errors.

Science & Technology - Other Topics↗

NASA NTRS2005

An Ensemble Approach to Building Mercer Kernels with Prior Information

This paper presents a new methodology for automatic knowledge driven data mining based on the theory of Mercer Kernels, which are highly nonlinear symmetric positive definite mappings from the original image space to a very high, possibly dimensional feature space. we describe a new method called Mixture Density Mercer Kernels to learn kernel function directly from data, rather than using pre-defined kernels. These data adaptive kernels can encode prior knowledge in the kernel using a Bayesian formulation, thus allowing for physical information to be encoded in the model. Specifically, we demonstrate the use of the algorithm in situations with extremely small samples of data. We compare the results with existing algorithms on data from the Sloan Digital Sky Survey (SDSS) and demonstrate the method's superior performance against standard methods. The code for these experiments has been generated with the AUTOBAYES tool, which automatically generates efficient and documented C/C++ code from abstract statistical model specifications. The core of the system is a schema library which contains templates for learning and knowledge discovery algorithms like different versions of EM, or numeric optimization methods like conjugate gradient methods. The template instantiation is supported by symbolic-algebraic computations, which allows AUTOBAYES to find closed-form solutions and, where possible, to integrate them into the code.

Srivastava, Ashok N.↗

NASA NTRS2015

Compact Assumption Applied to the Monopole Term of Farassat's Formulations

Farassat's formulations provide an acoustic prediction at an observer location provided a source surface, including motion and flow conditions. This paper presents compact forms for the monopole term of several of Farassat's formulations. When the physical surface is elongated, such as the case of a high aspect ratio rotorcraft blade, compact forms can be derived which are shown to be a function of the blade cross sectional area by reducing the computation from a surface integral to a line integral. The compact forms of all formulations are applied to two example cases: a short span wing with constant airfoil cross section moving at three forward flight Mach numbers and a rotor at two advance ratios. Acoustic pressure time histories and power spectral densities of monopole noise predicted from the compact forms of all the formulations at several observer positions are shown to compare very closely to the predictions from their non-compact counterparts. A study on the influence of rotorcraft blade shape on the high frequency portion of the power spectral density shows that there is a direct correlation between the aspect ratio of the airfoil and the error incurred by using the compact form. Finally, a prediction of pressure gradient from the non-compact and compact forms of the thickness term of Formulation G1A shows that using the compact forms results in a 99.6% improvement in computation time, which will be critical when noise is incorporated into a design environment.

Lopes, Leonard V.↗

NASA NTRS2009

Open-Access, Low-Magnetic-Field MRI System for Lung Research

An open-access magnetic resonance imaging (MRI) system is being developed for use in research on orientational/gravitational effects on lung physiology and function. The open-access geometry enables study of human subjects in diverse orientations. This system operates at a magnetic flux density, considerably smaller than the flux densities of typical other MRI systems, that can be generated by resistive electromagnet coils (instead of the more-expensive superconducting coils of the other systems). The human subject inhales air containing He-3 or Xe-129 atoms, the nuclear spins of which have been polarized by use of a laser beam to obtain a magnetic resonance that enables high-resolution gas space imaging at the low applied magnetic field. The system includes a bi-planar, constant-current, four-coil electromagnet assembly and associated electronic circuitry to apply a static magnetic field of 6.5 mT throughout the lung volume; planar coils and associated circuitry to apply a pulsed magnetic-field-gradient for each spatial dimension; a single, detachable radio-frequency coil and associated circuitry for inducing and detecting MRI signals; a table for supporting a horizontal subject; and electromagnetic shielding surrounding the electromagnet coils.

Mair, Ross W.↗

DOE OSTI2022

Propagation of viral genomes by replicating ammonia-oxidising archaea during soil nitrification

Ammonia-oxidising archaea (AOA) are a ubiquitous component of microbial communities and dominate the first stage of nitrification in some soils. While we are beginning to understand soil virus dynamics, we have no knowledge of the composition or activity of those infecting nitrifiers or their potential to influence processes. This study aimed to characterise viruses having infected autotrophic AOA in two nitrifying soils of contrasting pH by following transfer of assimilated CO 2 -derived 13 C from host to virus via DNA stable-isotope probing and metagenomic analysis. Incorporation of 13 C into low GC mol% AOA and virus genomes increased DNA buoyant density in CsCl gradients but resulted in co-migration with dominant non-enriched high GC mol% genomes, reducing sequencing depth and contig assembly. We therefore developed a hybrid approach where AOA and virus genomes were assembled from low buoyant density DNA with subsequent mapping of 13 C isotopically enriched high buoyant density DNA reads to identify activity of AOA. Metagenome-assembled genomes were different between the two soils and represented a broad diversity of active populations. Sixty-four AOA-infecting viral operational taxonomic units (vOTUs) were identified with no clear relatedness to previously characterised prokaryote viruses. These vOTUs were also distinct between soils, with 42% enriched in 13 C derived from hosts. The majority were predicted as capable of lysogeny and auxiliary metabolic genes included an AOA-specific multicopper oxidase suggesting infection may augment copper uptake essential for central metabolic functioning. These findings indicate virus infection of AOA may be a frequent process during nitrification with potential to influence host physiology and activity.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2021

East–West Proton Flux Anisotropy Observed with the PAMELA Mission

We present a study of the east–west anisotropy of trapped-proton fluxes in low-Earth orbit based on the measurements of the Payload for Antimatter Matter Exploration and Light-nuclei Astrophysics(PAMELA)experiment. The differential intensities of eastward- and westward-traveling protons detected in the South Atlantic Anomaly region were estimated as a function of equatorial pitch angle and drift shell, for six energy bins between80 MeV and 2 GeV. We found that, as a consequence of the strong atmospheric gradient coupled with the large gyro radius in this energy range, the intensities of eastward fluxes exceed those of westward fluxes by a factor of∼10–20. However, the reported directional asymmetry also depends on the sign of the local flux gradient, resulting in more intense westward fluxes beyond the radial distances where the inner belt peaks. PAMELA observations can be used to improve the description of the near-Earth radiation environment at lowest altitudes and highest trapping energies, where current theoretical and empirical models are affected by the largest uncertainties. Unified Astronomy Thesaurus concepts: Cosmic rays(329);Van Allen radiation belts(1758)1. Introduction Low-altitude inner-belt protons are strongly influenced by the density distribution of Earth’s atmosphere, mostly through interactions with its neutral constituents, which induce significant flux anisotropies. In prim is, the atmospheric loss cone results in a steep pitch-angle distribution, which becomes narrower for lower drift shells. A further, azimuthal anisotropy originates from finite gyro radius effects at proton energies in excess of a few tens of MeV(Haerendel1962; Lenchek & Singer1962). In fact, for a given spacecraft position, protons with the same pitch angle but different gyro phase—the azimuth angle associated with the gyration motion—have their guiding centers on different drift shells. In particular, protons from the west and from the east gyrate around magnetic field lines located at higher and lower altitudes, respectively. The guiding-center separationΔhincreaseswith increasing energy, so that protons moving eastward will encounter progressively lower drift-averaged densities, thus experiencing less atmospheric absorption; the opposite situation will occur for protons traveling westward, resulting in an east–west asymmetry of flux intensities whenΔhbecomes comparable to or larger than the flux scale height(Garmire1963; Heckman &Nakano1963).The trapped-flux anisotropy is a relevant aspect of the modeling of the low Earth orbit(LEO)radiation environment, given the significant engineering implications, especially for The Astrophysical Journal,919:114(6pp), 2021 October 1https://doi.org/10.3847/1538-4357/ac1677© 2021. The American Astronomical Society.

A. Bruno↗

DOE OSTI2022

Two-dimensional parametric design of short pulse laser driven iron opacity experiments

High intensity short pulse lasers are commonly used to create high temperature and high density plasmas. These plasmas are used to study fundamental properties such as the equation of state and opacity. The targets often use small-diameter, thin buried layers of the materials of interest, surrounded by a tamper of low atomic number material such as plastic. Computational modeling is used to design and interpret experiments with short pulse lasers. Most of the modeling to date has assumed one-dimensional plane-parallel geometry. In this paper, the effects of radial gradients in the irradiation of thin planar targets are studied with one- and two-dimensional radiation/hydrodynamic simulations. It is found that the main effect of radial gradients is the averaging of plasma conditions and x-ray emission over the pattern of irradiation. Additionally, differences between one- and two-dimensional simulations arise because the plasma conditions and x-ray emission are, in general, nonlinear functions of the temperature of the plasma and thereby also nonlinear functions of the irradiation intensity. The differences increase with the ratio of the buried layer radius to the laser spot radius. The root mean square difference in the inferred iron L-shell opacity is less than 30% when the ratio is less than 1.0 and about 70% when the ratio is 1.5.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

An Improved Model For Determining Salinity Recharge Time for Deep Borehole Disposal - 20405

In a previous publication (K. P. Travis, D. Burley and F. G. F. Gibb, WM2017 Conference, Phoenix Arizona paper no. 17480) we introduced a numerical model to estimate the time it would take for a pressure perturbation to subside following its creation from the construction of a deep geological borehole in water-saturated rock. The model was based on the notion of a point source of momentum - a solution of the time-dependent pressure-diffusion equation. Using the model, we estimated that it would take on the order of 10 k years for physical equilibrium to become re-established following the sinking of a 5 km borehole in granite. The significance of such a model is that it places an upper bound on the lifetime required of a borehole sealing system - a necessary input to a borehole post-closure safety case assessment. No engineered sealing system has ever been devised which is capable of retaining its sealing properties for 10 half-lives of long-lived radioisotopes in spent fuel or high-level waste. One of the key advantages of disposing of nuclear waste via Deep Borehole Disposal (DBD) is the natural sealing provided by density stratified groundwater. Upon sinking of a borehole, and subsequent filling with fresh water, brine or drilling mud, this natural barrier may be temporarily damaged. Over time, fresh brine from the far-field will flow towards or away from the hole (driven by a pressure gradient) and will eventually re-establish the original salinity gradient. It follows that the engineered seals need last only as long as the time required for this salinity gradient to reset itself. One of the limitations of our previous model was the use of a static boundary condition on the borehole wall. The model used a boundary pressure which varied quadratically with depth (arising from differences between the pressure of a column of fresh water in the borehole and that of a column of brine in the host rock). However as brine replaces fresh water in the borehole (driven by a pressure gradient), the boundary function must change with time. We now introduce an improved model which takes this time dependent boundary condition into account. The model also takes into account the time taken for a mixture of brine and fresh water to re-establish chemical equilibrium through the process of diffusion. The paper contains the mathematical details of our new iterative model as well as results showing the time taken to reach steady state, and concentration profiles for the components of the brine-filled borehole as a function of time together with a discussion on the implications of the results for developing a post-closure safety assessment for DBD. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Quantitative nanoscale tracking of oxygen vacancy diffusion inside single ceria grains by in situ transmission electron microscopy

Oxygen vacancy formation and migration in ceria is critical to its electrochemical and catalytic properties in systems for chemical and energy transformation, but its quantification is rather challenging especially at atomic-scale because of disordered distribution. Here we report a rational approach to track oxygen vacancy diffusion in single grains of pure and Sm-doped ceria at -20 °C to 160 °C using in situ (scanning) transmission electron microscopy ((S)TEM). To create a gradient in oxygen vacancy concentration, a small region (~30 nm in diameter) inside a ceria grain is reduced to the C-type CeO 1.68 phase by the ionization or radiolysis effect of a high-energy electron beam. The evolution in oxygen vacancy concentration is then mapped through lattice expansion measurement using scanning nano-beam diffraction or 4D STEM at a spatial resolution better than 2 nm; this allows direct determination of local oxygen vacancy diffusion coefficients in a very small domain inside pure and Sm-doped ceria at different temperatures. Further, the activation energies for oxygen transport are determined to be 0.59, 0.66, 1.12, and 1.27 eV for pure CeO 2 , Ce 0.94 Sm 0.06 O 1.97 , Ce 0.89 Sm 0.11 O 1.945 , and Ce 0.8 Sm 0.2 O 1.9 , respectively, implying that activation energy increases due to impurity scattering. The results are qualitatively supported by density functional theory (DFT) calculations. In addition, our in situ TEM investigation reveals that dislocations impede oxygen vacancy diffusion by absorbing oxygen vacancies from the surrounding areas and pinning them locally. With more oxygen vacancies absorbed, dislocations show extended strain fields with local tensile zone sandwiched between the compressed ones. Therefore, dislocation density should be reduced in order to minimize the resistance to oxygen vacancy diffusion at low temperatures.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Cryogenic thermal modeling of microwave high density signaling

Superconducting quantum computers require microwave control lines running from room temperature to the mixing chamber of a dilution refrigerator. Adding more lines without preliminary thermal modeling to make predictions risks overwhelming the cooling power at each thermal stage. In this paper, we investigate the thermal load of SC-086/50-SCN-CN semi-rigid coaxial cable, which is commonly used for the control and readout lines of a superconducting quantum computer, as we increase the number of lines to a quantum processor. We investigate the makeup of the coaxial cables, verify the materials and dimensions, and experimentally measure the total thermal conductivity of a single cable as a function of the temperature from cryogenic to room temperature values. We also measure the cryogenic DC electrical resistance of the inner conductor as a function of temperature, allowing for the calculation of active thermal loads due to Ohmic heating. Fitting this data produces a numerical thermal conductivity function used to calculate the static heat loads due to thermal transfer within the wires resulting from a temperature gradient. The resistivity data is used to calculate active heat loads, and we use these fits in a cryogenic model of a superconducting quantum processor in a typical Bluefors XLD1000-SL dilution refrigerator, investigating how the thermal load increases with processor sizes ranging from 100 to 225 qubits. We conclude that the theoretical upper limit of the described architecture is approximately 200 qubits. However, including an engineering margin in the cooling power and the available space for microwave readout circuitry at the mixing chamber, the practical limit is approximately 140 qubits.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Hot gas in the cold dark matter scenario: X-ray clusters from a high-resolution numerical simulation

A new, three-dimensional, shock-capturing hydrodynamic code is utilized to determine the distribution of hot gas in a standard cold dark matter (CDM) model of the universe. Periodic boundary conditions are assumed: a box with size 85 h(exp -1) Mpc having cell size 0.31 h(exp -1) Mpc is followed in a simulation with 270(exp 3) = 10(exp 7.3) cells. Adopting standard parameters determined from COBE and light-element nucleosynthesis, sigma(sub 8) = 1.05, omega(sub b) = 0.06, and assuming h = 0.5, we find the X-ray-emitting clusters and compute the luminosity function at several wavelengths, the temperature distribution, and estimated sizes, as well as the evolution of these quantities with redshift. We find that most of the total X-ray emissivity in our box originates in a relatively small number of identifiable clusters which occupy approximately 10(exp -3) of the box volume. This standard CDM model, normalized to COBE, produces approximately 5 times too much emission from clusters having L(sub x) is greater than 10(exp 43) ergs/s, a not-unexpected result. If all other parameters were unchanged, we would expect adequate agreement for sigma(sub 8) = 0.6. This provides a new and independent argument for lower small-scale power than standard CDM at the 8 h(exp -1) Mpc scale. The background radiation field at 1 keV due to clusters in this model is approximately one-third of the observed background, which, after correction for numerical effects, again indicates approximately 5 times too much emission and the appropriateness of sigma(sub 8) = 0.6. If we have used the observed ratio of gas to total mass in clusters, rather than basing the mean density on light-element nucleosynthesis, then the computed luminosity of each cluster would have increased still further, by a factor of approximately 10. The number density of clusters increases to z approximately 1, but the luminosity per typical cluster decreases, with the result that evolution in the number density of bright clusters is moderate in this redshift range, showing a broad peak near z = 0.7, and then a rapid decline above redshift z = 3. Detailed computations of the luminosity functions in the range L(sub x) = 10(exp 40) - 10(exp 44) ergs/s in various energy bands are presented for both cluster central regions and total luminosities to be used in comparison with ROSAT and other observational data sets. The quantitative results found disagree significantly with those found by other investigators using semianalytic techniques. We find little dependence of core radius on cluster luminosity and a dependence of temperature on luminosity given by log kT(sub x) = A + B log L(sub x), which is slightly steeper (B = 0.38) than is indicated by observations. Computed temperatures are somewhat higher than observed, as expected, in that COBE-normalized CDM has too much power on the relevant scales. A modest average temperature gradient is found, with temperatures dropping to 90% of central values at 0.4 h(exp -1) Mpc and 70% of central values at 0.9 h(exp -1) Mpc. Examining the ratio of gas to total mass in the clusters normalized to Omega(sub B) h(exp 2) = 0.015, and comparing with observations, we conclude, in agreement with White (1991), that the cluster observations argue for an open universe.

Kang, Hyesung↗

DOE OSTI2022

HT-SIP: a semi-automated stable isotope probing pipeline identifies cross-kingdom interactions in the hyphosphere of arbuscular mycorrhizal fungi

Abstract Background Linking the identity of wild microbes with their ecophysiological traits and environmental functions is a key ambition for microbial ecologists. Of many techniques that strive for this goal, Stable-isotope probing—SIP—remains among the most comprehensive for studying whole microbial communities in situ. In DNA-SIP, actively growing microorganisms that take up an isotopically heavy substrate build heavier DNA, which can be partitioned by density into multiple fractions and sequenced. However, SIP is relatively low throughput and requires significant hands-on labor. We designed and tested a semi-automated, high-throughput SIP (HT-SIP) pipeline to support well-replicated, temporally resolved amplicon and metagenomics experiments. We applied this pipeline to a soil microhabitat with significant ecological importance—the hyphosphere zone surrounding arbuscular mycorrhizal fungal (AMF) hyphae. AMF form symbiotic relationships with most plant species and play key roles in terrestrial nutrient and carbon cycling. Results Our HT-SIP pipeline for fractionation, cleanup, and nucleic acid quantification of density gradients requires one-sixth of the hands-on labor compared to manual SIP and allows 16 samples to be processed simultaneously. Automated density fractionation increased the reproducibility of SIP gradients compared to manual fractionation, and we show adding a non-ionic detergent to the gradient buffer improved SIP DNA recovery. We applied HT-SIP to 13 C-AMF hyphosphere DNA from a 13 CO 2 plant labeling study and created metagenome-assembled genomes (MAGs) using high-resolution SIP metagenomics (14 metagenomes per gradient). SIP confirmed the AMF Rhizophagus intraradices and associated MAGs were highly enriched (10–33 atom% 13 C), even though the soils’ overall enrichment was low (1.8 atom% 13 C). We assembled 212 13 C-hyphosphere MAGs; the hyphosphere taxa that assimilated the most AMF-derived 13 C were from the phyla Myxococcota, Fibrobacterota, Verrucomicrobiota, and the ammonia-oxidizing archaeon genus Nitrososphaera . Conclusions Our semi-automated HT-SIP approach decreases operator time and improves reproducibility by targeting the most labor-intensive steps of SIP—fraction collection and cleanup. We illustrate this approach in a unique and understudied soil microhabitat—generating MAGs of actively growing microbes living in the AMF hyphosphere (without plant roots). The MAGs’ phylogenetic composition and gene content suggest predation, decomposition, and ammonia oxidation may be key processes in hyphosphere nutrient cycling.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Subspace Methods in Multi-Parameter Seismic Full Waveform Inversion

In full waveform inversion (FWI) high-resolution subsurface model parameters are sought. FWI is normally treated as a nonlinear least-squares inverse problem, in which the minimum of the corresponding misfit function is found by updating the model parameters. When multiple elastic or acoustic properties are solved for, simple gradient methods tend to confuse parameter classes. This is referred to as parameter cross-talk; it leads to incorrect model solutions, poor convergence and strong dependence on the scaling of the different parameter types. Determining step lengths in a subspace domain, rather than directly in terms of gradients of different parameters, is a potentially valuable approach to address this problem. The particular subspace used can be defined over a span of different sets of data or different parameter classes, provided it involves a small number of vectors compared to those contained in the whole model space. Additionally, in a subspace method, the basis vectors are defined first, and a local minimum is found in the space spanned by these. We examine the application of the subspace method within acoustic FWI in determining simultaneously updates for velocity and density. We first discuss the choice of basis vectors to construct the spanned space, from linear updates by distinguishing only the contributions of different parameter classes towards nonlinear updates by adding the contributions of higher-order perturbations of each parameter class. The numerical character of FWI solutions generated via subspace methods involving different basis vectors is then analyzed and compared with traditional FWI methods. The subspace methods can provide better reconstructions of the model, especially for the velocity, as well as improved convergence rates, while the computational costs are still comparable with the traditional FWI methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Improved loss functions for machine-learned atomic potentials

Machine learning (ML) has become an invaluable tool across a wide array of domains in science as researchers find new ways to leverage its predictive power. This is especially true in chemistry, where ML is used to fit chemical properties or desirable attributes to the local structure of molecules and materials. In the pursuit of greater accuracy, it is relatively simple to increase the size or complexity of such models, although this often requires simultaneously seeking larger datasets in order to both fit and interpret the larger number of parameters. However, it is equally important to assess the quality and relative importance of the data and how these factors impact the training process. We, therefore, investigate the impact of using different loss functions for training neural network potentials (NNPs), as the loss function defines the error and parameter gradients used to train the NNP. In particular, we test the mean-squared error and Huber loss functions and, using insight from these functions, derive a new loss function based on the Asinh function, which yields significant improvement in the accuracy and generality of NNPs. We show that by discounting/minimizing errors and anomalies in the optimization process, both the Huber and Asinh loss functions improve the training of NNPs, leading to a final potential with a greater effective dimensionality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach

In this work, we present a new assessment of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) approach with an emphasis on its performance for predicting energies as a function of fractional occupation numbers (FONs) for various multielectron systems. Our approach is implemented in the massively parallelized NWChem quantum chemistry software package and has been benchmarked on the prediction of total energies, atomization energies, and ionization potentials of small molecules and relatively large aromatic systems. Within our study, we also derive an alternate expression for the FLO-SIC energy gradient expressed in terms of gradients of the Fermi-orbital eigenvalues and revisit how the FLO-SIC methodology can be seen as a constrained unitary transformation of the canonical Kohn–Sham orbitals. Finally, we conclude with calculations of energies as a function of FONs using various SIC-scaling methods to test the limits of the FLO-SIC formalism on a variety of multielectron systems. We find that these relatively simple scaling methods do improve the prediction of total energies of atomic systems as well as enhance the accuracy of energies as a function of FONs for other multielectron chemical species.

fractional occupation number↗