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At least 811 records · Page 45

Conservative model reduction for finite-volume models

Here, this work proposes a method for model reduction of finite-volume models that guarantees the resulting reduced-order model is conservative, thereby preserving the structure intrinsic to finite-volume discretizations. The proposed reduced-order models associate with optimization problems characterized by a minimum-residual objective function and nonlinear equality constraints that explicitly enforce conservation over subdomains. Conservative Galerkin projection arises from formulating this optimization problem at the time-continuous level, while conservative least-squares Petrov–Galerkin (LSPG) projection associates with a time-discrete formulation. We equip these approaches with hyper-reduction techniques in the case of nonlinear flux and source terms, and also provide approaches for handling infeasibility. In addition, we perform analyses that include deriving conditions under which conservative Galerkin and conservative LSPG are equivalent, as well as deriving a posteriori error bounds. Numerical experiments performed on a parameterized quasi-1D Euler equation demonstrate the ability of the proposed method to ensure not only global conservation, but also significantly lower state-space errors than nonconservative reduced-order models such as standard Galerkin and LSPG projection.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A geostatistical analysis of small-scale spatial variability in bacterial abundance and community structure in salt marsh creek bank sediments

Small-scale variations in bacterial abundance and community structure were examined in salt marsh sediments from Virginia's eastern shore. Samples were collected at 5 cm intervals (horizontally) along a 50 cm elevation gradient, over a 215 cm horizontal transect. For each sample, bacterial abundance was determined using acridine orange direct counts and community structure was analyzed using randomly amplified polymorphic DNA fingerprinting of whole-community DNA extracts. A geostatistical analysis was used to determine the degree of spatial autocorrelation among the samples, for each variable and each direction (horizontal and vertical). The proportion of variance in bacterial abundance that could be accounted for by the spatial model was quite high (vertical: 60%, horizontal: 73%); significant autocorrelation was found among samples separated by 25 cm in the vertical direction and up to 115 cm horizontally. In contrast, most of the variability in community structure was not accounted for by simply considering the spatial separation of samples (vertical: 11%, horizontal: 22%), and must reflect variability from other parameters (e.g., variation at other spatial scales, experimental error, or environmental heterogeneity). Microbial community patch size based upon overall similarity in community structure varied between 17 cm (vertical) and 35 cm (horizontal). Overall, variability due to horizontal position (distance from the creek bank) was much smaller than that due to vertical position (elevation) for both community properties assayed. This suggests that processes more correlated with elevation (e.g., drainage and redox potential) vary at a smaller scale (therefore producing smaller patch sizes) than processes controlled by distance from the creek bank. c2002 Federation of European Microbiological Societies. Published by Elsevier Science B.V. All rights reserved.

Non-NASA Center↗

Blinded challenge for precision cosmology with large-scale structure: Results from effective field theory for the redshift-space galaxy power spectrum

An accurate theoretical template for the galaxy power spectrum is key for the success of ongoing and future spectroscopic surveys. We examine to what extent the effective field theory (EFT) of large-scale structure is able to provide such a template and correctly estimate cosmological parameters. To that end, we initiate a blinded challenge to infer cosmological parameters from the redshift-space power spectrum of high-resolution mock catalogs mimicking the BOSS galaxy sample but covering a 100 times larger cumulative volume. This gigantic simulation volume allows us to separate systematic bias due to theoretical modeling from the statistical error due to sample variance. The challenge is to measure three unknown input parameters used in the simulation: the Hubble constant, the matter density fraction, and the clustering amplitude. We present analyses done by two independent teams, who have fitted the mock simulation data generated by yet another independent group. This allows us to avoid any confirmation bias by analyzers and to pin down possible tuning of the specific EFT implementations. Both independent teams have recovered the true values of the input parameters within subpercent statistical errors corresponding to the total simulation volume.

79 ASTRONOMY AND ASTROPHYSICS↗

Machine learning for accuracy in density functional approximations

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the predictive power of computationally efficient electronic structure methods, such as density functional theory, to chemical accuracy and to correct for fundamental errors in density functional approaches. In this paper, recent progress in applying machine learning to improve the accuracy of density functional and related approximations is reviewed. Promises and challenges in devising machine learning models transferable between different chemistries and materials classes are discussed with the help of examples applying promising models to systems far outside their training sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Operator inference with roll outs for learning reduced models from scarce and low-quality data

Data-driven modeling has become a key building block in computational science and engineering. However, data that are available in science and engineering are typically scarce, often polluted with noise and affected by measurement errors and other perturbations, which makes learning the dynamics of systems challenging. Here, in this work, we propose to combine data-driven modeling via operator inference with the dynamic training via roll outs of neural ordinary differential equations. Operator inference with roll outs inherits interpretability, scalability, and structure preservation of traditional operator inference while leveraging the dynamic training via roll outs over multiple time steps to increase stability and robustness for learning from low-quality and noisy data. Numerical experiments with data describing shallow water waves and surface quasi-geostrophic dynamics demonstrate that operator inference with roll outs provides predictive models from training trajectories even if data are sampled sparsely in time and polluted with noise of up to 10%.

97 MATHEMATICS AND COMPUTING↗

Assessment of DFT methods for the prediction of detachment energies and electronic structures of complex and multiply charged anions

Here, in this work, we assess the ability of different density functional theory methods to reproduce the vertical/adiabatic detachment energies (VDEs/ADEs) of a series of 40 anions, including monoanion versus multiply charged anions (MCAs) and covalent versus noncovalent interaction. The statistical analysis of errors is firstly performed by comparing the theoretical values with the experimental benchmark data obtained from the negative ion photoelectron spectroscopy (NIPES). The proposed optimally tuned range-separated (OTRS) functionals are proved to not only well reproduce the experimental VDEs/ADEs, but also simulate experimental NIPES. The result implies a more serious issue of delocalization error for MCAs and a balanced description of electron-rich/- deficient region of anions is necessary. The radius of the spherically symmetric average electron localization function (ELF) region is demonstrated as a useful descriptor for the characterization of electronic structure of anionic systems and a quasilinear fitting model is proposed to efficiently obtain their OTRS parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Illumination of Thunderclouds by Lightning: 3. Retrieving Optical Source Altitude

Abstract Optical space‐based lightning sensors such as the Geostationary Lightning Mapper (GLM) detect and geolocate lightning by recording rapid changes in cloud top illumination. While lightning locations can be determined to within a pixel on the GLM imaging array, these instruments are not individually able to natively report lightning altitude. It has previously been shown that thunderclouds are illuminated differently based on the altitude of the optical source. In this study, we examine how altitude information can be extracted from the spatial distributions of GLM energy recorded from each optical pulse. We match GLM “groups” with Lightning Mapping Array (LMA) source data that accurately report the 3‐D positions of coincident Radio‐Frequency (RF) emitters. We then use machine learning methods to predict the mean LMA source altitudes matched to GLM groups using metrics from the optical data that describe the amplitude, breadth, and texture of the group spatial energy distribution. The resulting model can predict the LMA mean source altitude from GLM group data with a median absolute error of <1.5 km, which is sufficient to determine the location of the charge layer where the optical energy originated. This model is able to capture changes to the source altitude distribution in response to convective processes in the thunderstorm, and the GLM predictions can reveal the vertical structure of individual flashes ‐ enabling 3‐D flash geolocation with GLM for the first time. Future work will account for differences in thunderstorm charge/precipitation structures and viewing angle across the GLM Field of View.

54 ENVIRONMENTAL SCIENCES↗

Space Trajectories Error Analysis (STEAP) Programs. Volume 1: Analytic manual, update

Manual revisions are presented for the modified and expanded STEAP series. The STEAP 2 is composed of three independent but related programs: NOMAL for the generation of n-body nominal trajectories performing a number of deterministic guidance events; ERRAN for the linear error analysis and generalized covariance analysis along specific targeted trajectories; and SIMUL for testing the mathematical models used in the navigation and guidance process. The analytic manual provides general problem description, formulation, and solution and the detailed analysis of subroutines. The programmers' manual gives descriptions of the overall structure of the programs as well as the computational flow and analysis of the individual subroutines. The user's manual provides information on the input and output quantities of the programs. These are updates to N69-36472 and N69-36473.

Source record↗

Empirical model of global thermospheric temperature and composition based on data from the OGO-6 quadrupole mass spectrometer

An empirical global model for magnetically quiet conditions has been derived from longitudinally averaged N2, O, and He densities by means of an expansion in spherical harmonics. The data were obtained by the OGO-6 neutral mass spectrometer and cover the altitude range 400 to 600 km for the period 27 June 1969 to 13 May 1971. The accuracy of the analytical description is of the order of the experimental error for He and O and about three times experimental error for N2, thus providing a reasonable overall representation of the satellite observations. Two model schemes are used: one representing densities extrapolated to 450 km and one representing densities extrapolated to 120 km with exospheric temperatures inferred from N2 densities. Using the best fit model parameters the global thermospheric structure is presented in the form of a number of contour plots.

Hedin, A. E.↗

Numerical analysis of discrete fractional integrodifferential structural dampers

This paper develops solution algorithms enabling the handling of the dynamic response of nonlinear structures contained discretely attached dampers modeled by fractional integrodifferential operators of the Grunwald-Liouville-Riemann type. The development consists of two levels of formulation, namely: (1) numerical approximations of fractional operators and, (2) the establishment of global level implicit schemes enabling the solution to nonlinear structural formulations. To generalize the overall results, error estimates are derived for the fractional operator approximation algorithm. These enable an ongoing optimization of solution efficiency for a given error tolerance. To benchmark the scheme, the results of several numerical experiments are presented. These illustrate the numerical characteristics of the overall formulation.

Padovan, Joseph↗

An optimization-based integrated controls-structures design methodology for flexible space structures

An approach for an optimization-based integrated controls-structures design is presented for a class of flexible spacecraft that require fine attitude pointing and vibration suppression. The integrated design problem is posed in the form of simultaneous optimization of both structural and control design variables. The approach is demonstrated by application to the integrated design of a generic space platform and to a model of a ground-based flexible structure. The numerical results obtained indicate that the integrated design approach can yield spacecraft designs that have substantially superior performance over a conventional design wherein the structural and control designs are performed sequentially. For example, a 40-percent reduction in the pointing error is observed along with a slight reduction in mass, or an almost twofold increase in the controlled performance is indicated with more than a 5-percent reduction in the overall mass of the spacecraft (a reduction of hundreds of kilograms).

Maghami, Peiman G.↗

A LEO Satellite Navigation Algorithm Based on GPS and Magnetometer Data

The Global Position System (GPS) has become a standard method for low cost onboard satellite orbit determination. The use of GPS as an attitude and rate sensor has also been developed in the recent past. Additionally, focus has been given to attitude and orbit estimation using the magnetometer, a low cost, reliable sensor. Combining measurements from both GPS and a magnetometer can provide a robust navigation system which takes advantage of the estimation qualities of both measurements. Ultimately a low cost, accurate navigation system can result, potentially eliminating the need for more costly sensors, including gyroscopes. This work presents the development and preliminary testing of a unified navigation algorithm which produces estimates of attitude, angular rate, position, and velocity for a low earth orbit (LEO) spacecraft. The system relies on GPS phase, range, and range rate data as well as magnetometer data. The algorithm used is an extended Kalman filter (EKF) developed to provide LEO attitude, orbit, and rate estimates using magnetometer and sun sensor data. Incorporating sun sensor data into the EKF improved the attitude and rate estimates. For many LEO spacecraft the sun data is available during only a portion of the orbit. However, GPS data is available continuously throughout the orbit. GPS can produce accurate orbit estimates and combining GPS and magnetometer data improves the attitude and rate estimates. The magnetometer based EKF can converge from large initial errors in position, velocity, and 3 attitude . Combining the magnetometer and GPS data into a single EKF will provide a more robust and accurate system. The EKF is based on an existing EKF. The GPS measurement models for phase, range, and range rate are incorporated into the existing structure of the filter. The original EKF produced the orbit estimates in terms of Keplerian elements. Due to the nature of the GPS measurements and ease of computation, the orbit estimates are converted to the Cartesian position and velocity. The measurement model for the magnetometer is adjusted for this change in the state and the measurements. Preliminary test results based on simulated GPS and magnetometer data are included.

Deutschmann, Julie↗

ICER-3D: A Progressive Wavelet-Based Compressor for Hyperspectral Images

ICER-3D is a progressive, wavelet-based compressor for hyperspectral images. ICER-3D is derived from the ICER image compressor. ICER-3D can provide lossless and lossy compression, and incorporates an error-containment scheme to limit the effects of data loss during transmission. The three-dimensional wavelet decomposition structure used by ICER-3D exploits correlations in all three dimensions of hyperspectral data sets, while facilitating elimination of spectral ringing artifacts. Correlation is further exploited by a context modeler that effectively exploits spectral dependencies in the wavelet-transformed hyperspectral data. Performance results illustrating the benefits of these features are presented.

Kiely, A.↗

STEPs-SOL, a Peptoid Force Field Parameterization to Include Solvent Effects

As peptoids (N-substituted glycines) continue to gain popularity as a class of biomimetic polymers, the importance and demand for accurate force fields in molecular simulations also grow. Building on the vacuum-optimized Systematic and Extensible Force Field for Peptoids (STEPs) force field, here we present STEPs-SOL, a novel peptoid force field parametrization that effectively incorporates solvent effects to enhance the accuracy of peptoid simulations. The development of STEPs-SOL is based on the need for precise electrostatic modeling achieved through solvent-specific partial charge optimization. Here, our systematic approach significantly improves agreement with experimental measurements, reducing the mean absolute error in cis/trans ratio predictions (ΔG c/t ) by an average of 38% across multiple peptoid residues and solvent environments. This improved parametrization addresses computational challenges associated with nonbonded energies while maintaining a workflow that relies on high-level quantum mechanical data rather than depending solely on limited experimental equilibrium properties. By evaluating the effects of conformational bias in restrained electrostatic potential (RESP) charge generation and examining their impact on peptoid conformations in various solvents, we enhance our understanding of peptoid structural dynamics while providing a more accurate modeling framework.

force field↗

Benchmark Analysis of the HTR-10 with the MAMMOTH Reactor Physics Application

This report documents a set of benchmarks used to validate the Serpent and MAMMOTH neutron transport models of the HTR-10 reactor developed at Idaho National Laboratory. The high-fidelity Serpent Monte Carlo models of the HTR-10 critical and full core configurations include both random, discrete distributions of TRISO particles in the pebbles and random, discrete pebble distributions in the pebble bed core. The Serpent results agree very well with the critical and control rod worth measurements provided in the International Re- actor Physics Experiment Evaluation Project (IRPhEP) report if the ENDF/B-VII.r1 data- set is used. These Serpent models are subsequently used to prepare cross sections and flux tallies in a 10 coarse energy group structure for the MAMMOTH Reactor Physics MOOSE- based application. We find that MAMMOTH can reproduce the Monte Carlo solution for the HTR-10 reactor by using the PJFNK-SPH equivalence method. In all cases studied, the MAMMOTH results are within 120 pcm of the Monte Carlo reference calculation and the maximum errors in neutron absorption and generation rates are within 0.536% and 0.215% from the reference calculation, respectively. A set of benchmark exercises from the International Atomic Energy Agency (IAEA) HTR-10 benchmark in IAEA-TECDOC-1382 were conducted including parts B1 (critical), B2 (temperature coefficient) and B3 (control rod worth). The results we obtain for the critical core are in excellent agreement with the expected value and we confirm that with ENDF/B-VII.r1 data we match the critical eigen- value keff=1 to within 100 pcm. Our temperature coefficient calculation is consistent with the VSOP results generated by the German participants. The Chinese and South African VSOP models produce lower temperature coefficients, a fact that was noted in the original IAEA benchmark, but for which no explanation was provided. Both a full and single control rod worth calculations with Serpent and MAMMOTH agree well with the results from the IAEA benchmark. Finally, and most importantly, this work demonstrates that MAM- MOTH can recover the Monte Carlo high-fidelity solutions to an excellent accuracy using the PJFNK-SPH method. This sets the stage for the ultimate goal of using MAMMOTH in transient, multi-physics scenarios where correction of the cross sections is obtained for steady-state conditions and then used in the transient scenario for which no Monte-Carlo solution is available.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Probing jet base emission of M87* with the 2021 Event Horizon Telescope observations

We investigate the presence and spatial characteristics of the jet base emission in M87* at 230 GHz, enabled by the significantly enhanced (u,v) coverage in the 2021 Event Horizon Telescope (EHT) observations. The integration of the 12−m Kitt Peak Telescope (USA) and NOEMA (France) stations into the array introduces two critical intermediate-length baselines to SMT (USA) and IRAM 30−m (Spain), providing sensitivity to emission structures at spatial scales of ∼250 μas and ∼2500 μas (∼ 0.02 pc and ∼ 0.02 pc). Without these new baselines, previous EHT observations of the source in 2017 and 2018 lacked the capability to constrain emission on large scales, where a “missing flux” of order ∼1 Jy is expected to reside. To probe these scales, we analyzed closure phases–robust against station-based gain calibration errors–and model the jet base emission using a simple Gaussian component offset from the compact ring emission at spatial separations > 100 μas. Our analysis revealed a Gaussian feature centered at (ΔRA ≈ 320 μ as, ΔDec. ≈ 60 μ as), projected separation of ≈ 5500 AU, with an estimated flux density of only ∼60 mJy, implying that most of the missing flux identified in previous EHT studies had to originate from different, larger scales. Brighter emission at the relevant spatial scales is firmly ruled out, and the data do not favor more complex models. This component aligns with the inferred position of the large-scale jet and is therefore physically consistent with the emission of the jet base. While our findings point to detectable jet base emission at 230 GHz, the limited coverage provided by only two intermediate baselines limits our ability to robustly reconstruct its morphology. Consequently, we treated the recovered Gaussian as an upper limit on the jet base flux density. Future EHT observations with expanded intermediate baseline coverage will be essential to constrain the structure and nature of this component with higher precision.

accretion, accretion disks↗

Comparison of Conventional and Constrained Variational Methods for Computing Large-Scale Budgets and Forcing Fields

Analyses of atmospheric heat and moisture budgets serve as an effective tool to study convective characteristics over a region and to provide large-scale forcing fields for various modeling applications. This paper examines two popular methods for computing large-scale atmospheric budgets: the conventional budget method (CBM) using objectively gridded analyses based primarily on radiosonde data and the constrained variational analysis (CVA) approach which supplements vertical profiles of atmospheric fields with measurements at the top of the atmosphere and at the surface to conserve mass, water, energy, and momentum. Successful budget computations are dependent on accurate sampling and analyses of the thermodynamic state of the atmosphere and the divergence field associated with convection and the large-scale circulation that influences it. Utilizing analyses generated from data taken during Dynamics of the Madden-Julian Oscillation (DYNAMO) field campaign conducted over the central Indian Ocean from October to December 2011, we evaluate the merits of these budget approaches and examine their limitations. While many of the shortcomings of the CBM, in particular effects of sampling errors in sounding data, are effectively minimized with CVA, accurate large-scale diagnostics in CVA are dependent on reliable background fields and rainfall constraints. Finally, for the DYNAMO analyses examined, the operational model fields used as the CVA background state provided wind fields that accurately resolved the vertical structure of convection in the vicinity of Gan Island. However, biases in the model thermodynamic fields were somewhat amplified in CVA resulting in a convective environment much weaker than observed.

54 ENVIRONMENTAL SCIENCES↗

Training models using forces computed by stochastic electronic structure methods

Abstract Quantum Monte Carlo (QMC) can play a very important role in generating accurate data needed for constructing potential energy surfaces. We argue that QMC has advantages in terms of a smaller systematic bias and an ability to cover phase space more completely. The stochastic noise can ease the training of the machine learning model. We discuss how stochastic errors affect the generation of effective models by analyzing the errors within a linear least squares procedure, finding that there is an advantage to having many relatively imprecise data points for constructing models. We then analyze the effect of noise on a model of many-body silicon finding that noise in some situations improves the resulting model. We then study the effect of QMC noise on two machine learning models of dense hydrogen used in a recent study of its phase diagram. The noise enables us to estimate the errors in the model. We conclude with a discussion of future research problems.

Ceperley, David M. (ORCID:0000000150826271)↗