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At least 1,243 records · Page 69

How data science methods can improve the quality and efficiency of ICF and HEDP research

Data Science methods (many that are Bayesian based) are widely used in the physical sciences to estimate model parameters from experimental data, synthesize heterogeneous data, calibrate models, design experiments, and determine statistical significance of data. These methods provide a wealth of advantages over traditional analysis techniques because: 1) uncertainties are rigorously defined and propagated naturally through complex systems including covariance, 2) prior information is captured within the analysis framework (including rad-MHD and rad-hydro simulations), 3) competing models can be selected and/or ruled out using quantitative criteria, and 4) complex, heterogeneous data can be incorporated simultaneously. While these methods have been widely adopted as the gold standard in fields such as particle physics, astronomy, and biology, they have been slow to catch on in Inertial Confinement Fusion (ICF) and High Energy Density Physics (HEDP) research. Recently, several teams at LLNL, SNL, LANL, and the LLE have been exploring the use of these tools in their research and have found success. Here we propose that a concerted effort to consolidate these independent research efforts by developing and deploying common tools for use across the complex can revolutionize the way we approach data analysis, assimilation of theory and experiment, and decision making. The Bayesian formalism provides a means to accomplish this, but we are lacking certain infrastructure to make it happen on a large scale. Furthermore, once adopted, these techniques can be used to develop standards by which discoveries can be judged, similar to the so-called 5σ rule in high energy particle physics. Such standards may be used in the future to address the issue of unknown reproducibility in ICF and HED experiments caused by low shot rate and high cost per experiment. Our goals as a group are to advance the state of the art in HED measurement science by enabling: 1) better inferences from data with well-defined uncertainties, 2) better use of the data we have and continue to collect, 3) intelligent synthesis of data, 4) evaluation of the statistical significance of our data, and 5) informed decision making regarding the design of new experiments and instruments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Optimal selection of space transportation fleet to meet multi-mission space program needs

A space program that spans several decades will be comprised of a collection of missions such as low earth orbital space station, a polar platform, geosynchronous space station, lunar base, Mars astronaut mission, and Mars base. The optimal selection of a fleet of several recoverable and expendable launch vehicles, upper stages, and interplanetary spacecraft necessary to logistically establish and support these space missions can be examined by means of a linear integer programming optimization model. Such a selection must be made because the economies of scale which comes from producing large quantities of a few standard vehicle types, rather than many, will be needed to provide learning curve effects to reduce the overall cost of space transportation if these future missions are to be affordable. Optimization model inputs come from data and from vehicle designs. Each launch vehicle currently in existence has a launch history, giving rise to statistical estimates of launch reliability. For future, not-yet-developed launch vehicles, theoretical reliabilities corresponding to the maturity of the launch vehicles' technology and the degree of design redundancy must be estimated. Also, each such launch vehicle has a certain historical or estimated development cost, tooling cost, and a variable cost. The cost of a launch used in this paper includes the variable cost plus an amortized portion of the fixed and development costs. The integer linear programming model will have several constraint equations based on assumptions of mission mass requirements, volume requirements, and number of astronauts needed. The model will minimize launch vehicle logistic support cost and will select the most desirable launch vehicle fleet.

Morgenthaler, George W.↗

SDSS-IV MaNGA IFS GALAXY SURVEY—SURVEY DESIGN, EXECUTION, AND INITIAL DATA QUALITY

The MaNGA Survey (Mapping Nearby Galaxies at Apache Point Observatory) is one of three core programs in the Sloan Digital Sky Survey IV. It is obtaining integral field spectroscopy for 10,000 nearby galaxies at a spectral resolution of R ∼ 2000 from 3622 to 10354 Å. The design of the survey is driven by a set of science requirements on the precision of estimates of the following properties: star formation rate surface density, gas metallicity, stellar population age, metallicity, and abundance ratio, and their gradients; stellar and gas kinematics; and enclosed gravitational mass as a function of radius. We describe how these science requirements set the depth of the observations and dictate sample selection. The majority of targeted galaxies are selected to ensure uniform spatial coverage in units of effective radius (R{sub e}) while maximizing spatial resolution. About two-thirds of the sample is covered out to 1.5 R{sub e} (Primary sample), and one-third of the sample is covered to 2.5 R{sub e} (Secondary sample). We describe the survey execution with details that would be useful in the design of similar future surveys. We also present statistics on the achieved data quality, specifically the point-spread function, sampling uniformity, spectral resolution, sky subtraction, and flux calibration. For our Primary sample, the median r -band signal-to-noise ratio is ∼70 per 1.4 Å pixel for spectra stacked between 1 R{sub e} and 1.5 R{sub e}. Measurements of various galaxy properties from the first-year data show that we are meeting or exceeding the defined requirements for the majority of our science goals.

79 ASTRONOMY AND ASTROPHYSICS↗

Natural time and nowcasting induced seismicity at the Groningen gas field in the Netherlands

The Groningen gas field in the Netherlands has a significant level of induced seismicity; this seismicity is attributed to fluid withdrawal not fluid injection. This is one of the most productive gas fields in Europe. Production began in 1963 and the first induced earthquake occurred in 1991. Increasing levels of seismicity led to the installation of a sensitive seismic network in 1995 with a minimum magnitude completeness of $M$ ≥ 1.5. The largest induced earthquake was a magnitude 3.6 in 2012, which caused thousands of damage claims and led to a reduction in gas production in 2014 January. In our work, we show that the induced earthquakes satisfy Gutenberg–Richter (GR) frequency–magnitude statistics over the range 1.5 ≤ $M$ ≤ 3.0. We utilize truncated GR scaling to introduce a possible maximum earthquake with $M$ = 3.85. We also demonstrate an almost complete absence of aftershocks following the largest induced earthquakes. To quantify the temporal evolution of the induced seismicity, we perform our nowcasting method. Nowcasting uses the catalogue of seismicity in the region. Two earthquake magnitudes are selected, one large say $M_λ$ ≥ 2.5, and one small say $M_σ$ ≥ 1.5. The method utilizes the number of small earthquakes that occur between pairs of large earthquakes. A major advantage of nowcasting is that it relies on ‘natural time’, earthquake counts, between events rather than clock time. Thus, the results are applicable to induced seismicity that varies in time. We count the rate of occurrence of small induced earthquakes to nowcast the probability of occurrence of larger earthquakes.

58 GEOSCIENCES↗

High-order asynchrony-tolerant finite difference schemes for partial differential equations

Synchronizations of processing elements (PEs) in massively parallel simulations, which arise due to communication or load imbalances between PEs, significantly affect the scalability of scientific applications. We have recently proposed a method based on finite-difference schemes to solve partial differential equations in an asynchronous fashion – synchronization between PEs is relaxed at a mathematical level. While standard schemes can maintain their stability in the presence of asynchrony, their accuracy is drastically affected. In this work, we present a general methodology to derive asynchrony-tolerant (AT) finite difference schemes of arbitrary order of accuracy, which can maintain their accuracy when synchronizations are relaxed. We show that there are several choices available in selecting a stencil to derive these schemes and discuss their effect on numerical and computational performance. We provide a simple classification of schemes based on the stencil and derive schemes that are representative of different classes. Their numerical error is rigorously analyzed within a statistical framework to obtain the overall accuracy of the solution. Results from numerical experiments are used to validate the performance of the schemes.

42 ENGINEERING↗

Model-based economic analysis under uncertainty for PFAS treatment by granular activated carbon and ion exchange technologies

Recent drinking water regulations have imposed the need for per- and polyfluoroalkyl substances (PFAS) remediation. In response, treatment facilities may be required to retrofit existing treatment schemes to treat PFAS below maximum contaminant levels (MCLs). Adsorption technologies such as granular activated carbon (GAC) and ion exchange (IX) have been demonstrated to be effective; however, there are limited techno-economic metrics available which provide guidance on technology selection and design for diverse PFAS-containing source water conditions. Process systems engineering (PSE) tools which can traditionally perform these analyses are hindered by the data availability, model validity, and understanding of treatment phenomena for emerging contaminants. This work employs published data regressions, statistical models, process models, techno-economic analyses, and other process systems tools in a model-based uncertainty framework to consider the limitations of emerging contaminant research. Through this analysis framework, economic results are provided as probabilistic distributions based on the uncertainty of the models and diverse conditions that treatment facilities experience.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Database-wide hazard modelling of the onset of DIII-D tearing modes with field features

The rate of onset (hazard) of tearing modes is modelled probabilistically using statistical learning algorithms. Axisymmetric energy-density equilibrium fields are taken as raw high-dimensional input features which are reduced with principal component analysis. Signal processing of non-axisymmetric magnetics fluctuation array data provides the target information from which to learn. Model selection, visualization and calibration assessment procedures are detailed. Here, the analysis is deployed at large scale across the DIII-D tokamak database. Standard model selection criteria suggest that the energy-density post-processed feature is a better choice for modelling the onset rate compared to the non-processed equilibrium reconstruction solution. Two example applications of the learned rate function are demonstrated: (i) proximity-to-onset discharge monitoring and (ii) database analysis showing an (expected) observational global trend that the general hazard increases as a plasma performance metric increases. An important connection between the hazard function and its use as a conditional probability generator is reviewed in the Appendix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Monte Carlo Second- and Third-Order Many-Body Green’s Function Methods with Frequency-Dependent, Nondiagonal Self-Energy

We fully develop the Monte Carlo many-body Green’s function (MC-GF) method with the following enhancements: (1) The truncation order of the perturbation expansion of the Dyson self-energy is raised from the second order (MC-GF2) to the third order (MC-GF3) with the aid of a computerized procedure to enumerate and transform all 84 third-order Goldstone diagrams into Monte Carlo integrable expressions and then into central processing unit (CPU)/graphical processing unit (GPU)-parallel computer codes. (2) An efficient algorithm is proposed that computes all off-diagonal and diagonal elements of the MC-GF2 and MC-GF3 self-energy matrices by common subexpression elimination. (3) The frequency-independent approximation is lifted by introducing a method that computes frequency derivatives of the MC-GF2 and MC-GF3 self-energies up to any arbitrarily high order at nearly no additional computational cost. (4) The imaginary-time integration in the Laplace-transformed expressions of the self-energy is carried out stochastically (instead of using a quadrature in the previous implementations), resulting in a 50- to 200-fold speedup. (5) The efficiency of the redundant-walker convergence acceleration scheme is analyzed numerically, and the guidelines are established to select an optimal number of walkers for maximal efficiency. When such an optimal number is used, the cost per sample is constant of molecular size on either many CPUs or many GPUs. (6) The computational cost to obtain a binding energy within a given statistical uncertainty is observed to increase as (tentatively) O(n 4 ) and O(n 5 ) of molecular size (n is the number of electrons) with and without the diagonal approximation, respectively, as opposed to O(n 5 ) and O(n 6 ) of the corresponding deterministic algorithms. With this method applied to the electron binding energies of C 60 , we show that the third-order corrections to the self-energies are much greater in electron binding energies than in ground-state energies. As a result, they display a sign of oscillatory convergence toward experimental results, not necessarily improving the agreement with increasing perturbation order, justifying MC-GF3 and motivating even higher-order methods.

Algorithms↗

System Study: Isolation Condenser 1998-2022

This report presents an unreliability evaluation of the isolation condenser (ISO) system at three U.S. commercial operating boiling water reactors. New Standardized Plant Analysis Risk (SPAR) models with the most recent SPAR parameter update results were used in this report. Demand, run hour, and failure data from calendar year 1998–2022 for selected components were obtained from the Institute of Nuclear Power Operations (INPO) Industry Reporting and Information System (IRIS). The unreliability results are trended for the most recent 10 year period while yearly estimates for system unreliability are provided for the entire active period. No statistically significant increasing or decreasing trends were identified in the ISO results.

99 GENERAL AND MISCELLANEOUS↗

Evaluation of integrated assessment model hindcast experiments: a case study of the GCAM 3.0 land use module

Abstract. Hindcasting experiments (conducting a model forecast for a time period in which observational data are available) are being undertaken increasingly often by the integrated assessment model (IAM) community, across many scales of models. When they are undertaken, the results are often evaluated using global aggregates or otherwise highly aggregated skill scores that mask deficiencies. We select a set of deviation-based measures that can be applied on different spatial scales (regional versus global) to make evaluating the large number of variable–region combinations in IAMs more tractable. We also identify performance benchmarks for these measures, based on the statistics of the observational dataset, that allow a model to be evaluated in absolute terms rather than relative to the performance of other models at similar tasks. An ideal evaluation method for hindcast experiments in IAMs would feature both absolute measures for evaluation of a single experiment for a single model and relative measures to compare the results of multiple experiments for a single model or the same experiment repeated across multiple models, such as in community intercomparison studies. The performance benchmarks highlight the use of this scheme for model evaluation in absolute terms, providing information about the reasons a model may perform poorly on a given measure and therefore identifying opportunities for improvement. To demonstrate the use of and types of results possible with the evaluation method, the measures are applied to the results of a past hindcast experiment focusing on land allocation in the Global Change Assessment Model (GCAM) version 3.0. The question of how to more holistically evaluate models as complex as IAMs is an area for future research. We find quantitative evidence that global aggregates alone are not sufficient for evaluating IAMs that require global supply to equal global demand at each time period, such as GCAM. The results of this work indicate it is unlikely that a single evaluation measure for all variables in an IAM exists, and therefore sector-by-sector evaluation may be necessary.

58 GEOSCIENCES↗

LANDSAT landcover information applied to regional planning decisions

Land cover information derived from LANDSAT is being utilized by Piedmont Planning District Commission located in the State of Virginia. Progress to date is reported on a level one land cover classification map being produced with nine categories. The nine categories of classification are defined. The computer compatible tape selection is presented. Two unsupervised classifications were done, with 50 and 70 classes respectively. Twenty-eight spectral classes were developed using the supervised technique, employing actual ground truth training sites. The accuracy of the unsupervised classifications are estimated through comparison with local county statistics and with an actual pixel count of LANDSAT information compared to ground truth.

Dixon, C. M.↗

Separability of soils in a tallgrass prairie using SPOT and DEM data

An investigation is conducted which uses a canonical transformation technique to reduce the features from SPOT and DEM data and evaluates the statistical separability of several prairie soils from the canonically transformed variables. Both SPOT and DEM data was gathered for a tallgrass prairie near Manhattan, Kansas, and high resolution SPOT satellite images were integrated with DEM data. Two canonical variables derived from training samples were selected and it is suggested that canonically transformed data were superior to combined SPOT and DEM data. High resolution SPOT images and DEM data can be used to aid second-order soil surveys in grasslands.

Su, Haiping↗

Advanced information processing system: Fault injection study and results

The objective of the AIPS program is to achieve a validated fault tolerant distributed computer system. The goals of the AIPS fault injection study were: (1) to present the fault injection study components addressing the AIPS validation objective; (2) to obtain feedback for fault removal from the design implementation; (3) to obtain statistical data regarding fault detection, isolation, and reconfiguration responses; and (4) to obtain data regarding the effects of faults on system performance. The parameters are described that must be varied to create a comprehensive set of fault injection tests, the subset of test cases selected, the test case measurements, and the test case execution. Both pin level hardware faults using a hardware fault injector and software injected memory mutations were used to test the system. An overview is provided of the hardware fault injector and the associated software used to carry out the experiments. Detailed specifications are given of fault and test results for the I/O Network and the AIPS Fault Tolerant Processor, respectively. The results are summarized and conclusions are given.

Burkhardt, Laura F.↗

Karhunen-Loeve Estimation of the Power Spectrum Parameters from the Angular Distribution of Galaxies in Early Sloan Digital Sky Survey Data

We present measurements of parameters of the three-dimensional power spectrum of galaxy clustering from 222 square degrees of early imaging data in the Sloan Digital Sky Survey (SDSS). The projected galaxy distribution on the sky is expanded over a set of Karhunen-Loeve (KL) eigenfunctions, which optimize the signal-to-noise ratio in our analysis. A maximum likelihood analysis is used to estimate parameters that set the shape and amplitude of the three-dimensional power spectrum of galaxies in the SDSS magnitude-limited sample with r* less than 21. Our best estimates are gamma = 0.188 +/- 0.04 and sigma(sub 8L) = 0.915 +/- 0.06 (statistical errors only), for a flat universe with a cosmological constant. We demonstrate that our measurements contain signal from scales at or beyond the peak of the three-dimensional power spectrum. We discuss how the results scale with systematic uncertainties, like the radial selection function. We find that the central values satisfy the analytically estimated scaling relation. We have also explored the effects of evolutionary corrections, various truncations of the KL basis, seeing, sample size, and limiting magnitude. We find that the impact of most of these uncertainties stay within the 2 sigma uncertainties of our fiducial result.

Szalay, Alexander S.↗

Solar Wind Drivers for Steady Magnetospheric Convection

Steady magnetospheric convection (SMC) also known as convection bays, is a particular mode of response of the magnetosphere to solar wind coupling. It is characterized by convection lasting for times longer than a typical substorm recovery during which no substorms expansions can be identified. It is generally believed that the solar wind must be unusually steady for the magnetosphere to enter this state. However, most previous studies have assumed this is true and have used such conditions to identify events. In a preliminary investigation using only the AE and AL indices to select events we have shown that these expectations are generally correct. SMC events seem to be associated with slow speed solar wind and moderate, stable IMF Bz. In this report we extend our previous study including additional parameters and the time variations in various statistical quantities. For the intervals identified as SMCs we perform a detailed statistical analysis of the properties of different solar wind variables. We compare these statistics to those determined from all data, and from intervals in which substorms but not SMCs are present. We also consider the question of whether substorms are required to initiate and terminate an SMC. We conclude that the intervals we have identified as SMC are likely to be examples of the original Dungey concept of balanced reconnection at a pair of x-lines on the day and night side of the Earth.

McPherron, Robert L.↗

It's Only a Phase: Applying the 5 Phases of Clinical Trials to the NSCR Model Improvement Process

NASA limits astronaut radiation exposures to a 3% risk of exposure-induced death from cancer (REID) at the upper 95% confidence level. Since astronauts approach this limit, it is important that the estimate of REID be as accurate as possible. The NASA Space Cancer Risk 2012 (NSCR-2012) model has been the standard for NASA's space radiation protection guidelines since its publication in 2013. The model incorporates elements from U.S. baseline statistics, Japanese atomic bomb survivor research, animal models, cellular studies, and radiation transport to calculate astronaut baseline risk of cancer and REID. The NSCR model is under constant revision to ensure emerging research is incorporated into radiation protection standards. It is important to develop guidelines, however, to determine what new research is appropriate for integration. Certain standards of transparency are necessary in order to assess data quality, statistical quality, and analytical quality. To this effect, all original source code and any raw data used to develop the code are required to confirm there are no errors which significantly change reported outcomes. It is possible to apply a clinical trials approach to select and assess the improvement concepts that will be incorporated into future iterations of NSCR. This poster describes the five phases of clinical trials research, pre-clinical research, and clinical research phases I-IV, explaining how each step can be translated into an appropriate NSCR model selection guideline.

Elgart, S. R.↗

Exploring the fragmentation efficiency of proteins analyzed by MALDI-TOF-TOF tandem mass spectrometry using computational and statistical analyses

Matrix-assisted laser desorption/ionization time-of-flight-time-of-flight (MALDI-TOF-TOF) tandem mass spectrometry (MS/MS) is a rapid technique for identifying intact proteins from unfractionated mixtures by top-down proteomic analysis. MS/MS allows isolation of specific intact protein ions prior to fragmentation, allowing fragment ion attribution to a specific precursor ion. However, the fragmentation efficiency of mature, intact protein ions by MS/MS post-source decay (PSD) varies widely, and the biochemical and structural factors of the protein that contribute to it are poorly understood. With the advent of protein structure prediction algorithms such as Alphafold2, we have wider access to protein structures for which no crystal structure exists. In this work, we use a statistical approach to explore the properties of bacterial proteins that can affect their gas phase dissociation via PSD. We extract various protein properties from Alphafold2 predictions and analyze their effect on fragmentation efficiency. Our results show that the fragmentation efficiency from cleavage of the polypeptide backbone on the C-terminal side of glutamic acid (E) and asparagine (N) residues were nearly equal. In addition, we found that the rearrangement and cleavage on the C-terminal side of aspartic acid (D) residues that result from the aspartic acid effect (AAE) were higher than for E- and N-residues. From residue interaction network analysis, we identified several local centrality measures and discussed their implications regarding the AAE. We also confirmed the selective cleavage of the backbone at D-proline bonds in proteins and further extend it to N-proline bonds. Finally, we note an enhancement of the AAE mechanism when the residue on the C-terminal side of D-, E- and N-residues is glycine. To the best of our knowledge, this is the first report of this phenomenon. Our study demonstrates the value of using statistical analyses of protein sequences and their predicted structures to better understand the fragmentation of the intact protein ions in the gas phase.

59 BASIC BIOLOGICAL SCIENCES↗