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All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Alternating direction implicit methods for parabolic equations with a mixed derivative

Alternating direction implicit (ADI) schemes for two-dimensional parabolic equations with a mixed derivative are constructed by using the class of all A(0)-stable linear two-step methods in conjunction with the method of approximate factorization. The mixed derivative is treated with an explicit two-step method which is compatible with an implicit A(0)-stable method. The parameter space for which the resulting ADI schemes are second-order accurate and unconditionally stable is determined. Some numerical examples are given.

Beam, R. M.↗
NASA NTRS1975

Recent progress in numerical techniques for flow simulation

Recent developments in the use of numerical methods for fluid flow simulation show an increasing tendency to use numerical operators that can, in various ways, be factored. Use of methods having this property often increases the accuracy and efficiency of computer codes. Tracing the factorization property provides a unity to the basic concepts involved in the development of cyclic reduction, predictor-corrector, splitting, fast Fourier transform, and pseudospectral methods.-

Lomax, H.↗
DOE OSTI2021

Prime factorization using quantum variational imaginary time evolution

The road to computing on quantum devices has been accelerated by the promises that come from using Shor’s algorithm to reduce the complexity of prime factorization. However, this promise hast not yet been realized due to noisy qubits and lack of robust error correction schemes. Here we explore a promising, alternative method for prime factorization that uses well-established techniques from variational imaginary time evolution. We create a Hamiltonian whose ground state encodes the solution to the problem and use variational techniques to evolve a state iteratively towards these prime factors. We show that the number of circuits evaluated in each iteration scales as \(O(n^{5}d)\) , where n is the bit-length of the number to be factorized and d is the depth of the circuit. We use a single layer of entangling gates to factorize 36 numbers represented using 7, 8, and 9-qubit Hamiltonians. We also verify the method’s performance by implementing it on the IBMQ Lima hardware to factorize 55, 65, 77 and 91 which are greater than the largest number (21) to have been factorized on IBMQ hardware.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Identifying Hydrometeorological Factors Influencing Reservoir Releases Using Machine Learning Methods

Simulation of reservoir releases plays a critical role in social-economic functioning and our nation's security. How-ever, it is challenging to predict the reservoir release accurately because of many influential factors from natural environments and engineering controls such as the reservoir inflow and storage. Moreover, climate change and hydrological intensification causing the extreme precipitation and temperature make the accurate prediction of reservoir releases even more challenging. Machine learning (ML) methods have shown some successful applications in simulating reservoir releases. However, previous studies mainly used inflow and storage data as inputs and only considered their short-term influences (e.g, previous one or two days). In this work, we use long short-term memory (LSTM) networks for reservoir release prediction based on four input variables including inflow, storage, precipitation, and temperature and consider their long-term influences. We apply the LSTM model to 30 reservoirs in Upper Colorado River Basin, United States. We analyze the prediction performance using six statistical metrics. More importantly, we investigate the influence of the input hydrometeorological factors, as well as their temporal effects on reservoir release decisions. Results indicate that inflow and storage are the most influential factors but the inclusion of precipitation and temperature can further improve the prediction of release especially in low flows. Additionally, the inflow and storage have a relatively long-term effect on the release. These findings can help optimize the water resources management in the reservoirs.

Fan, Ming↗
DOE OSTI2024

Why is My Zero Energy Home Not a Zero Carbon Home?

For years, carbon calculations were done very simply. The method of calculation was to take annual totals of energy consumption and multiply by an average emission factor, either for the grid serving a project or for a larger region (e.g. an EPA eGRID sub region). The level of accuracy of this approximation was reasonably good, although the issue of accuracy was not, to our knowledge, tested. And the data required were minimal – just a year’s worth of bills for each fuel and one lookup factor. But this method assures that a net zero energy home is automatically a net zero carbon home because zero times any possible emission factor is still zero. Starting in the early 2010s, things changed – grids were starting to rely more and more heavily on renewables, and the difference was showing up on aggregate load curves. This was perhaps noticed first in California, where aggressive renewable policies led to significant renewable power generation large enough to affect the overall shape of the diurnal load curve for the Independent Systems Operator.

14 SOLAR ENERGY↗
DOE OSTI2020

Limiting spectral and angular characteristics of multilayer relief – phase diffraction microstructures

Methods for estimating the parameters of relief – phase diffraction microstructures (local and integral Q-factors) are extended to the case of multilayer double-relief sawtooth microstructures, which makes it possible to select the best combinations of optical materials for multilayer microstructures at a very low computational burden. An approach to the study of multilayer microstructures is proposed, based on the combined use of Q-factors and the method of rigorous analysis of coupled waves, which allows one to estimate the limiting spectral and angular characteristics of multilayer microstructures of various types. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2016

The New Sun-Sky-Lunar Cimel CE318-T Multiband Photometer - A Comprehensive Performance Evaluation

This paper presents the new photometer CE318-T, able to perform daytime and night-time photometric measurements using the sun and the moon as light source. Therefore,this new device permits a complete cycle of diurnal aerosol and water vapour measurements valuable to enhance atmospheric monitoring to be extracted. In this study wehave found significantly higher precision of triplets when comparing the CE318-T master instrument and the Cimel AErosol RObotic NET work (AERONET) master (CE318-AERONET) triplets as a result of the new CE318-T tracking system. Regarding the instrument calibration, two new methodologies to transfer the calibration from a reference instrument using only daytime measurements (Sun Ratio and Sun-Moon gain factor techniques) are presented and discussed. These methods allow the reduction of the previous complexities inherent to nocturnal calibration. A quantitative estimation of CE318-T AOD uncertainty by means of error propagation theory during daytime revealed AOD uncertainties (u(sup D)(sub AOD)) for Langley-calibrated instruments similar to the expected values for other reference instruments (0.002-0.009). We have also found u(sup D)(sub AOD) values similar to the values reported in sun photometry for field instruments (approximately 0.015). In the case of the night-time period, the CE318-T-estimated standard combined uncertainty (u(sup N)(sub AOD)) is dependent not only on the calibration technique but also on illumination conditions and the instrumental noise. These values range from 0.011-0.018 for Lunar Langley-calibrated instruments to 0.012-0.021 for instruments calibrated using the Sun Ratio technique. In the case of moon-calibrated instruments using the Sun-Moon gain factor method and sun calibrated using the Langley technique, we found u(sup N)(sub AOD) ranging from 0.016 to 0.017 (up to 0.019 in 440 nm channel), not dependent on any lunar irradiance model. A subsequent performance evaluation including CE318-T and collocated measurements from independent reference instruments has served to assess the CE318-T performance as well as to confirm its estimated uncertainty. Daytime AOD evaluation, performed at Izana station from March to June 2014, encompassed measurements from a reference CE318-T, a CE318-AERONET master instrument, a Precision Filter Radiometer (PFR) and a Precision Spectroradiometer (PSR) prototype, reporting low AOD discrepancies between the four instruments (up to 0.006). The nocturnal AOD evaluation was performed using CE318-T- and starphotometer-collocated measurements and also by means of a day/night coherence transition test using the CE318-T master instrument and the CE318 daytime data from the CE318-AERONET master instrument. Results showed low discrepancies with the star photometer at 870 and 500 nm channels(less tna or equal to 0.013) and differences with AERONET daytime data (1 h after and before sunset and sunrise) in agreement with the estimated u(sup N)(sub AOD) values at all illumination conditions in the case of channels within the visible spectral range, and only for high moon's illumination conditions in the case of near infrared channels. Perceptible water vapour (PWV) validation showed a good agreement between CE318-T and Global Navigation Satellite System (GNSS) PWV values for all illumination conditions, within the expected precision for sun photometry. Finally, two case studies have been included to highlight the ability of the new CE318-T to capture the diurnal cycle of aerosols and water vapour as well as short-term atmospheric variations, critical for climate studies.

Barreto, Africa↗
DOE OSTI2024

Predicting transcription factor activity using prior biological information

Dysregulation of normal transcription factor activity is a common driver of disease. Therefore, the detection of aberrant transcription factor activity is important to understand disease pathogenesis. We have developed Priori, a method to predict transcription factor activity from RNA sequencing data. Priori has two key advantages over existing methods. First, Priori utilizes literature-supported regulatory information to identify transcription factor-target gene relationships. It then applies linear models to determine the impact of transcription factor regulation on the expression of its target genes. Second, results from a third-party benchmarking pipeline reveals that Priori detects aberrant activity from 124 single-gene perturbation experiments with higher sensitivity and specificity than 11 other methods. We applied Priori and other top-performing methods to predict transcription factor activity from two large primary patient datasets. Our work demonstrates that Priori uniquely discovered significant determinants of survival in breast cancer and identified mediators of drug response in leukemia.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Dancoff-based Wigner-Seitz approximation for the subgroup resonance self-shielding in the VERA neutronic simulator MPACT

The MPACT neutronics module of the Virtual Environment for Reactor Analysis (VERA) has used the subgroup method for resonance self-shielding calculation, for which two-dimensional (2D) fixed-source transport calculations are performed using the method of characteristics for resonance energy groups. When considering thermal feedbacks, the subgroup calculation must be performed at each outer iteration. Therefore, the computing time for cross section processing is a significant burden for computational efficiency. The Dancoff-based Wigner-Seitz approximation (DWA) capability has been implemented into MPACT in conjunction with the subgroup method, which has been used in SCALE/XSProc since SCALE version 6.0 and has recently been called an equivalent Dancoff-factor cell (EDC) method. The issue of relatively large reactivity bias in DWA for the gadolinia rods was resolved by introducing multiple Dancoff factors. Benchmark results for the VERA pressurized and boiling water reactor benchmark suites show that the DWA capability would significantly enhance computational efficiency with comparable accuracy. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1983

Parallel solution of finite element equations

The paper examines several parallel processing solution algorithms for finite element equations arising in linear equilibrium problems. Two basic groups of algorithms, direct and iterative, are investigated with respect to a number of parallel computer architectures and associated selection criteria. The direct algorithms include: LR-Gauss, Crout, Cholesky, Cyclic Reduction and WZ-factorization. The iterative methods examined are: Accelerated Gauss-Seidel, Surrogate Stiffness, Jacobi, Series Expansion, and Energy Monte Carlo. For real-time applications, where the object is to minimize the execution time, Cyclic Reduction appears to be best suited. This assumes a computer with an unlimited number of parallel processors. However, for computers with a limited number of parallel processors that must be used efficiently, both Gauss factorization and Jacobi-like iterative methods rank favorably.

Salama, M.↗
NASA NTRS1998

Investigation of Springback Associated with Composite Material Component Fabrication (MSFC Center Director's Discretionary Fund Final Report, Project 94-09)

The objective of this research project was to examine processing and design parameters in the fabrication of composite components to obtain a better understanding and attempt to minimize springback associated with composite materials. To accomplish this, both processing and design parameters were included in a Taguchi-designed experiment. Composite angled panels were fabricated, by hand layup techniques, and the fabricated panels were inspected for springback effects. This experiment yielded several significant results. The confirmation experiment validated the reproducibility of the factorial effects, error recognized, and experiment as reliable. The material used in the design of tooling needs to be a major consideration when fabricating composite components, as expected. The factors dealing with resin flow, however, raise several potentially serious material and design questions. These questions must be dealt with up front in order to minimize springback: viscosity of the resin, vacuum bagging of the part for cure, and the curing method selected. These factors directly affect design, material selection, and processing methods.

Benzie, M. A.↗
DOE OSTI2025

Advancements in nanocomposites for enhancing the performance of rechargeable lithium-ion batteries

The benefits of nanotechnology have been realized in almost every component of lithium-ion batteries. From electrodes to electrolytes, the incorporation of nanoparticles as dopants and coatings has shown marked improvements in cell cycle life, efficiency, mechanical and thermal stabilities, and lithium-ion transport. The improvements realized depends on several factors, from processing methods, nanoparticle type, structure, and concentration, to the material into which the nanoparticulate will be incorporated. Regardless of these many factors, nanotechnology has vastly improved the performance of secondary lithium-ion batteries. Here we will highlight some of the works that demonstrate these improvements and the quantitative benefits of nanotechnology.

25 ENERGY STORAGE↗
DOE OSTI2024

A Kaczmarz-inspired approach to accelerate the optimization of neural network wavefunctions

Neural network wavefunctions optimized using the variational Monte Carlo method have been shown to produce highly accurate results for the electronic structure of atoms and small molecules, but the high cost of optimizing such wavefunctions prevents their application to larger systems. We propose the Subsampled Projected-Increment Natural Gradient Descent (SPRING) optimizer to reduce this bottleneck. SPRING combines ideas from the recently introduced minimum-step stochastic reconfiguration optimizer (MinSR) and the classical randomized Kaczmarz method for solving linear least-squares problems. We demonstrate that SPRING outperforms both MinSR and the popular Kronecker-Factored Approximate Curvature method (KFAC) across a number of small atoms and molecules, given that the learning rates of all methods are optimally tuned. For example, on the oxygen atom, SPRING attains chemical accuracy after forty thousand training iterations, whereas both MinSR and KFAC fail to do so even after one hundred thousand iterations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Multi-Temporal Predictive Modelling of Sorghum Biomass Using UAV-Based Hyperspectral and LiDAR Data

High-throughput phenotyping using high spatial, spectral, and temporal resolution remote sensing (RS) data has become a critical part of the plant breeding chain focused on reducing the time and cost of the selection process for the “best” genotypes with respect to the trait(s) of interest. In this paper, the potential of accurate and reliable sorghum biomass prediction using visible and near infrared (VNIR) and short-wave infrared (SWIR) hyperspectral data as well as light detection and ranging (LiDAR) data acquired by sensors mounted on UAV platforms is investigated. Predictive models are developed using classical regression-based machine learning methods for nine experiments conducted during the 2017 and 2018 growing seasons at the Agronomy Center for Research and Education (ACRE) at Purdue University, Indiana, USA. The impact of the regression method, data source, timing of RS and field-based biomass reference data acquisition, and the number of samples on the prediction results are investigated. R2 values for end-of-season biomass ranged from 0.64 to 0.89 for different experiments when features from all the data sources were included. Geometry-based features derived from the LiDAR point cloud to characterize plant structure and chemistry-based features extracted from hyperspectral data provided the most accurate predictions. Evaluation of the impact of the time of data acquisition during the growing season on the prediction results indicated that although the most accurate and reliable predictions of final biomass were achieved using remotely sensed data from mid-season to end-of-season, predictions in mid-season provided adequate results to differentiate between promising varieties for selection. The analysis of variance (ANOVA) of the accuracies of the predictive models showed that both the data source and regression method are important factors for a reliable prediction; however, the data source was more important with 69% significance, versus 28% significance for the regression method.

09 BIOMASS FUELS↗
DOE OSTI2020

A new method to construct a horizontal resolution-dependent wind speed adjustment factor for tropical cyclones in global climate model simulations

A new method to construct a horizontal resolution-dependent wind speed adjustment factor for evaluating tropical cyclones (TCs) in global climate models (GCMs) is presented here. In contrast to the previous studies that used idealized axisymmetric wind fields, this study analyzes 48 hours of 10-second surface wind fields from 1-km TC simulations. The adjustment factor is derived from filtering the simulated TC wind fields onto various horizontal grid spacings typical of those used in GCMs. The new adjustment factor leads to TCs with greater intensity than the existing adjustment factors for horizontal grid spacings smaller than 30 km. This difference is attributed to more realistic wind fields in the TC simulations that contain highly asymmetric, localized patches of higher wind speeds instead of axisymmetric wind fields. Applying the new adjustment factor to select GCM simulations suggests the common interpretation of low-intensity bias in GCM-simulated TCs might be slightly exaggerated.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Comparing computational times for simulations when using PBPK model template and stand-alone implementations of PBPK models

Introduction We previously developed a PBPK model template that consists of a single model “superstructure” with equations and logic found in many physiologically based pharmacokinetic (PBPK) models. Using the template, one can implement PBPK models with different combinations of structures and features. Methods To identify factors that influence computational time required for PBPK model simulations, we conducted timing experiments using various implementations of PBPK models for dichloromethane and chloroform, including template and stand-alone implementations, and simulating four different exposure scenarios. For each experiment, we measured the required computational time and evaluated the impacts of including various model features (e.g., number of output variables calculated) and incorporating various design choices (e.g., different methods for estimating blood concentrations). Results We observed that model implementations that treat body weight and dependent quantities as constant (fixed) parameters can result in a 30% time savings compared with options that treat body weight and dependent quantities as time-varying. We also observed that decreasing the number of state variables by 36% in our PBPK model template led to a decrease of 20–35% in computational time. Other factors, such as the number of output variables, the method for implementing conditional statements, and the method for estimating blood concentrations, did not have large impacts on simulation time. In general, simulations with PBPK model template implementations of models required more time than simulations with stand-alone implementations, but the flexibility and (human) time savings in preparing and reviewing a model implemented using the PBPK model template may justify the increases in computational time requirements. Conclusion Our findings concerning how PBPK model design and implementation decisions impact computational speed can benefit anyone seeking to develop, improve, or apply a PBPK model, with or without the PBPK model template.

Bernstein, Amanda S.↗
NASA NTRS1971

The geometric factor of a cylindrical plate electrostatic analyzer

A method for calculating the geometric factor of cylindrical plate electrostatic energy analyzers with various detector geometries is described. The effects of the fringe-field are estimated. For a special simple case an exact geometric factor is calculated enabling an estimate of the inaccuracies of the approximations used in other cases. The results of some calculations are presented and a simple approximate expression for the geometric factor is deduced.

Johnstone, A. D.↗
NASA NTRS1972

The geometric factor of a cylindrical plate electrostatic analyzer.

A method for calculating the geometric factor of cylindrical plate electrostatic energy analyzers with various detector geometries is described. The effects of the fringe field are estimated. For a special simple case an exact geometric factor is calculated, enabling an estimate to be made of the inaccuracies of the approximations used in other cases. The results of some calculations are presented, and a simple approximate expression for the geometric factor is deduced.

Johnstone, A. D.↗