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At least 1,045 records · Page 58

Accelerating GNNs on GPU Sparse Tensor Cores through N:M Sparsity-Oriented Graph Reordering

Recent advancements in GPU hardware support have introduced the capability to leverage N:M sparse patterns for substantial performance gains. Graphs in Graph Neural Networks (GNNs) are typically sparse, but the sparsity is often irregular, not conforming to such sparse patterns. In this paper, we propose a novel graph reordering algorithm, the first of its kind, to reshape irregular graph data into the N:M structured sparse pattern at the tile level, allowing linear-algebra-based graph operations in GNNs to benefit from the N:M sparse hardware. The optimization is lossless, maintaining the accuracy of GNN. It can remove 98-100\% violations of the N:M sparse patterns at the vector level, and increase the proportion of conforming graphs in SuiteSparse collection from 5-9\% to 88.7-93.5\%. On A100 GPUs, the optimization accelerates Sparse Matrix Matrix (SpMM) by up to 43X (2.3X -- 7.5X on average) and speeds up the key graph operations in GNNs on real graphs by as much as 8.6X (3.5X on average).

artificial intelligence, graph neural networks↗

Real-Time Ammonia and Humidity Monitoring with Ultra-Fast Conductometric Sensors Based on Porphyrin and Phthalocyanine Complexes

Organic semiconductors like porphyrins and phthalocyanines are attracting a wide range of researchers due to their versatile electrical properties and sensing performances in conductometric sensors. In this study, we investigate two types of π-extended porphyrins, which share the same macrocyclic structure but differ in their central metal. These porphyrins are employed as sublayers in bilayer heterojunction devices, with the lutetium bisphthalocyanine complex, LuPc 2 , serving as the common top layer. Remarkably, the central metal in the porphyrin macrocycle significantly influences the solubility of the materials and, consequently, the surface topography of the resulting bilayer heterojunction devices. This structural variation translates into distinct electrical and sensing performances. The device incorporating nickel as metal centre (AM2) demonstrates superior sensitivity towards NH3, with a relative response (RR) of ca. -7% at 90 ppm, an ultra-fast response time of about 9 s, and an impressive limit of detection (LOD) of 250 ppb, whereas, the device that has zinc as metal centre in sublayer (AM3) exhibits RR value of ca. -0.9% at 90 ppm with t 90 of ca. 120 s and LOD of 2 ppm. Both devices are evaluated under randomly varying NH 3 concentration and RH value. The results shows that the AM2-based sensor allows following NH 3 in real-time, while the AM3-based sensor delivers an average concentration over time. On the other hand, the AM2-based sensor exhibits slow kinetics under RH exposure, while the AM3-based sensor precisely mirrors the pattern of random RH changes generated by the software, demonstrating its exceptional responsiveness and accuracy in tracking humidity fluctuations. In conclusion, these findings underscore the critical role of the metal centre in tuning the electrical and sensing properties of the heterojunction devices.

99 GENERAL AND MISCELLANEOUS↗

Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections

In this work, we benchmark calculated interlayer spacings, average topotactic voltages, thermodynamic stabilities, and band gaps in layered lithium transition-metal oxides (TMOs) and their de-lithiated counterparts, which are used in lithium-ion batteries as positive electrode materials, against available experimental data. Specifically, we examine the accuracy of properties calculated within density functional theory (DFT) using eight different treatments of electron exchange-correlation: the strongly constrained and appropriately normed (SCAN) and Perdew–Burke–Ernzerhof (PBE) density functionals, Hubbard-U-corrected SCAN and PBE (i.e., SCAN+U and PBE+U), and SCAN(+U) and PBE(+U) with added long-range dispersion (D) interactions (i.e., DFT(+U)+D). van der Waals interactions are included respectively via the revised Vydrov-Van Voorhis (rVV10) for SCAN(+U) and the DFT-D3 for PBE(+U). We find that SCAN-based functionals predict larger voltages due to an underestimation of stability of the MO2 systems, while also predicting smaller interlayer spacings compared to their PBE-based counterparts. Furthermore, adding dispersion corrections to PBE has a greater effect on voltage predictions and interlayer spacings than with SCAN, indicating that DFT-SCAN – despite being a ground-state theory – fortuitously captures some short and medium-range dispersion interactions better than PBE. While SCAN-based and PBE-based functionals yield qualitatively similar band gap predictions, there is no significant quantitative improvement of SCAN-based functionals over the corresponding PBE-based versions. Finally, we expect SCAN-based functionals to yield more accurate property predictions than the respective PBE-based functionals for most TMOs, given SCAN's stronger theoretical underpinning and better predictions of systematic trends in interlayer spacings, intercalation voltages, and band gaps obtained in this work.

25 ENERGY STORAGE↗

Construction of precision sMDT detector for the ATLAS Muon Spectrometer upgrade

Here, this paper describes the small-diameter monitored drift-tube detector construction at the University of Michigan as a contribution to the ATLAS Muon Spectrometer upgrade for the high-luminosity Large Hadron Collider at CERN. Measurements of the first 30 chambers built at Michigan show that the drift tube wire position accuracy meets the specification of 20 μm. The positions of the platforms for alignment and magnetic field sensors are all installed well within the required precision. The cosmic ray test measurements show single wire tracking resolution of 100 ± 7 μm with an average detection efficiency above 99%. The infrastructure, tooling, techniques, and procedures for chamber production are described in detail. The results from the chamber quality control tests of the first 30 constructed chambers are reported.

47 OTHER INSTRUMENTATION↗

Compressor blade setting angle accuracy study, volume 1

The aerodynamic test of a small, single stage, highly loaded, axial flow transonic compressor is covered. The stage was modified by fabricating a 24 blade rotor with mis-set blades in a repeating pattern - two degrees closed from nominal, two degrees open from nominal and nominal. The unit was instrumented to determine overall performance and average blade element data. High-response, dynamic pressure probes were installed to record pressure patterns at selected points in the flowpath. Testing was conducted at speeds from 70 to 94% of design equivalent speed with a conventional casing and also with circumferential grooves over the rotor tip. Testing indicated severe performance penalties were incurred as a result of the mis-set blading. Lower flow, pressure ratio, and efficiency were observed for the stage with or without casing treatment. Periodic pressure variations were detected at every location where high response pressure sensors were located and were directly related to blading geometry.

Holman, F. F.↗

Numerical study of twin-jet impingement upwash flow

Two horizontally spaced jets impinging normally on a flat surface create a fountain upwash flow due to the collision of the radially flowing wall jets. This fountain flow is of importance to the dynamics and propulsion of STOVL aircraft. The fountain flow influences the lift forces on the aircraft and the ingestion of hot gases and debris by the engine inlet. In this paper, a multigrid based finite-difference numerical procedure has been applied to solve the equations governing this three-dimensional flow. The standard k-epsilon turbulence model has been used. Comparisons with experimental data reveal that while the mean velocities are predicted with reasonable accuracy, the turbulent kinetic energies are seriously in error. The reasons for this discrepancy could be the intense unsteadiness and large-scale structures of the flow in the near-wall region, which cannot be captured well by any Reynolds-averaged turbulence model.

Pegues, W. J.↗

NASA/DOD Aerospace Knowledge Diffusion Research Project. Report 13: Source selection and information use by US aerospace engineers and scientists: Results of a telephone survey

A telephone survey of U.S. aerospace engineers and scientists belonging to the Society of Automotive Engineers (SAE) was conducted between December 4, 1991 and January 5, 1992. The survey was undertaken to (1) validate the telephone survey as an appropriate technique for collecting data from U.S. aerospace engineers and scientists; (2) collect information about how the results of NASA/DoD aerospace research are used in the R&D process; (3) identify those selection criteria which affect the use of federally-funded aerospace R&D; and (4) obtain information that could be used to develop a self-administered mail questionnaire for use with the same population. The average rating of importance of U.S. government technical reports was 2.5 (on a 4-point scale); The mean/median number of times U.S. government technical reports were used per 6 months was 8/2. Factors scoring highest for U.S. government technical reports were technical accuracy (2.9), reliable data and technical information (2.8), and contains comprehensive data and information (2.7) on a 4-point system. The factors scoring highest for influencing the use of U.S. government technical reports were relevance (3.1), technical accuracy (3.06), and reliable data/information (3.02). Ease of use, familiarity, technical accuracy, and relevance correlated with use of U.S. government technical reports. Survey demographics, survey questionnaire, and the NASA/DoD Aerospace Knowledge Diffusion Research Project publications list are included.

Pinelli, Thomas E.↗

Present status and future prospects for ionospheric propagation corrections for precise time transfer using GPS

The ionosphere can be the greatest variable source of error in precise time transfer using Global Positioning System (GPS) satellites. For single frequency GPS users, the ionospheric correction algorithm can provide an approximate 50 percent r.m.s. correction to the time delay, but users who desire a more complete correction must make actual measurements of ionospheric time delay along the path to the GPS satellite. Fortunately, at least three commercial GPS receivers, specifically designed to measure and correct for ionospheric time delay, are now, or soon will be, available. Initial operation with two different types of GPS ionospheric receivers demonstrated a high degree of accuracy in measuring the ionospheric group delay. Results of these measurements are presented. For those who use a model to correct for ionospheric time delay, it is tempting to use daily values of solar 10.7 cm radio flux to correct a monthly average ionospheric time delay model for each day's operation. The results of correlation of daily maximum ionospheric time delay against solar radio flux values show a poor correlation will be obtained by this procedure. Prospects for improving ionospheric corrections during the declining phase of the present solar cycle are discussed.

Klobuchar, John A.↗

The study of molecular spectroscopy by ab initio methods

This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.

Bauschlicher, Charles W., Jr.↗

Ab Initio Potential Energy Surface for H-H2

Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- 3 micro E(h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces (25-70 kcal/mol above the H-H2 asymptote) at small interatomic separations; the Boothroyd, Keogh, Martin, and Peterson (BKMP) potential energy surface is found to agree with results of the present calculations within the expected uncertainty (+/- 1 kcal/mol) of the fit. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(0)) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

Patridge, Harry↗

Ab initio Potential Energy Surface for H-H2

Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- (mu)E(sub h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(sub 0) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

Partridge, Harry↗

Error Representation in Time For Compressible Flow Calculations

Time plays an essential role in most real world fluid mechanics problems, e.g. turbulence, combustion, acoustic noise, moving geometries, blast waves, etc. Time dependent calculations now dominate the computational landscape at the various NASA Research Centers but the accuracy of these computations is often not well understood. In this presentation, we investigate error representation (and error control) for time-periodic problems as a prelude to the investigation of feasibility of error control for stationary statistics and space-time averages. o These statistics and averages (e.g. time-averaged lift and drag forces) are often the output quantities sought by engineers. o For systems such as the Navier-Stokes equations, pointwise error estimates deteriorate rapidly which increasing Reynolds number while statistics and averages may remain well behaved.

Barth, Timothy J.↗

Assessing Global Surface Water Inundation Dynamics Using Combined Satellite Information from SMAP, AMSR2 and Landsat

A method to assess global land surface water (fw) inundation dynamics was developed by exploiting the enhanced fw sensitivity of L-band (1.4 GHz) passive microwave observations from the Soil Moisture Active Passive (SMAP) mission. The L-band fw (fw(sub LBand)) retrievals were derived using SMAP H-polarization brightness temperature (Tb) observations and predefined L-band reference microwave emissivities for water and land endmembers. Potential soil moisture and vegetation contributions to the microwave signal were represented from overlapping higher frequency (Tb) observations from AMSR2. The resulting (fw(sub LBand)) global record has high temporal sampling (1-3 days) and 36-km spatial resolution. The (fw(sub LBand)) annual averages corresponded favourably (R=0.84, p<0.001) with a 250-m resolution static global water map (MOD44W) aggregated at the same spatial scale, while capturing significant inundation variations worldwide. The monthly (fw(sub LBand)) averages also showed seasonal inundation changes consistent with river discharge records within six major US river basins. An uncertainty analysis indicated generally reliable (fw(sub LBand)) performance for major land cover areas and under low to moderate vegetation cover, but with lower accuracy for detecting water bodies covered by dense vegetation. Finer resolution (30-m) (fw(sub LBand)) results were obtained for three sub-regions in North America using an empirical downscaling approach and ancillary global Water Occurrence Dataset (WOD) derived from the historical Landsat record. The resulting 30-m (fw(sub LBand)) retrievals showed favourable spatial accuracy for water (70.71%) and land (98.99%) classifications and seasonal wet and dry periods when compared to independent water maps derived from Landsat-8 imagery. The new (fw(sub LBand)) algorithms and continuing SMAP and AMSR2 operations provide for near real-time, multi-scale monitoring of global surface water inundation dynamics and potential flood risk.

WOD↗

A validated thermal and biological model for predicting algal productivity in large scale outdoor cultivation systems

Proper assessment of the sustainability of algal products requires an understanding of algal growth rate with regional and temporal resolution. This study developed a bulk growth model that utilizes geospatial data, reactor geometry inputs, and a maximum of six strain-specific parameters to predict algal productivity with temporal and regional resolution. The model requires local weather data to calculate the time-resolved culture temperature which is combined with a biological model based on maximum theoretical carbon fixation to predict the time-resolved algal concentration. Validation of the model against experimental data illustrates an average ac- curacy of 0.27% ± 5.32% when comparing algal concentration at harvest over 45 days of cultivation data for Galdieria sulphuraria 5587.1, and Galdieria sulphuraria Soos grown in photobioreactors (PBRs) in Mesa, AZ (33.4152° N, 111.8315° W). For open raceway ponds (ORPs), an accuracy of 0.9% ± 2.35% was achieved when comparing algal concentration at harvest over 50 days of cultivation data for Chlorella vulgaris, Desmodesmus intermedius, Nannochloropsis oceanica grown in Atlanta, GA (33.7490° N, 84.3880° W) and Mesa, AZ (33.4152° N, 111.8315° W). The validation trials spanned three seasons (winter, spring, and summer) to ensure model ac- curacy throughout the year, and concentration between harvests was modeled with hourly resolution. The validated model is used to assess the productivity at several case-study locations in the United States with Chlorella vulgaris, grown in open raceway ponds and Galdieria sulphuraria grown in vertical flat panel photo- bioreactors. In conclusion, the model has been published as an open-source tool, in an effort to increase the fidelity of future studies that rely on outdoor algae cultivation for feedstock production and allow for time resolved results for future techno-economic and life cycle assessments.

59 BASIC BIOLOGICAL SCIENCES↗

Grey-box and ANN-based building models for multistep-ahead prediction of indoor temperature to implement model predictive control

Model-based predictive control (MPC) strategies for heating, ventilation, and air-conditioning (HVAC) systems present an opportunity to lower building energy consumption and operational costs. Such approaches rely on the development of a model to precisely forecast building thermal dynamics, such as room air temperature or heating/cooling rate, and make control-related decisions. The control-oriented modeling of building energy systems should be accurate in predicting indoor conditions and present low computational complexity. These features are the key challenge of implementing advanced control methods such as MPC. Extant studies on building modeling for MPC have focused on step-ahead forecasting techniques to forecast building thermal dynamics, while multistep-ahead forecasting is essential. Moreover, machine learning model suitable in case of the domain-based engineering expertise are also not available. To this aim, we perform a comparative analysis of the grey-box model based on a resistance-capacitance (RC) thermal network and a machine learning model composed of an artificial neural network (ANN) for multistep-ahead prediction of building thermal dynamics using current and historical data. Actual experimental data obtained from the Flexible Research Platform (FRP) in Oak Ridge National Laboratory (US) are used for estimation and validation purposes. The average root mean squared error (RMSE) of the grey-box and ANN models are 0.89 °C and 1.02°C, respectively. Finally, the results indicate that the grey-box model outperforms the ANN model in the considered validation periods in terms of accuracy and prediction stability.

42 ENGINEERING↗

Verifying Ray Tracing Amplitude Methods for Global Magnetospheric Modeling

Abstract Ray tracing is a commonly used method for modeling the propagation of electromagnetic waves in Earth's magnetosphere. To apply ray tracing results to global models of wave‐particle interaction such as energetic electron scattering, it is useful to map the discrete rays to a volume filling mesh. However, some methods have inherent losses of energy from the wave source, or do not account for the full range of wave properties within a sample volume. We have developed and tested a 3D magnetospheric ray tracing code “MESHRAY” which resolves these issues. MESHRAY uses the conservation of Poynting flux through ray triplets with finite volume to determine the local field amplitudes. Electromagnetic wave energy density from all ray data points is mapped to a mesh and verified against the wave source power for energy conservation varying time step length, number of rays, and total time steps. We find that the method is self‐consistent and numerically robust. We further investigate whether the neglect of phase information and superposition has a significant impact on the accuracy of mapping wave intensity to a mesh. We find excellent agreement between the analytic solution for waves emitted by a line source in a plane‐stratified medium and an equivalent ray tracing solution. When phase information is excluded, ray tracing reproduces an average amplitude spread over regions of coherent constructive and destructive interference. This may be an important consideration for interpolating ray tracing results of longer wavelength waves such as magnetosonic, electromagnetic ion cyclotron, or ULF waves.

79 ASTRONOMY AND ASTROPHYSICS↗

Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects

We numerically investigate an adaptive version of the parareal algorithm in the context of molecular dynamics. This adaptive variant has been originally introduced in [1]. We focus here on test cases of physical interest where the dynamics of the system is modelled by the Langevin equation and is simulated using the molecular dynamics software LAMMPS. In this work, the parareal algorithm uses a family of machine-learning spectral neighbor analysis potentials (SNAP) as fine, reference, potentials and embedded-atom method potentials (EAM) as coarse potentials. We consider a self-interstitial atom in a tungsten lattice and compute the average residence time of the system in metastable states. Our numerical results demonstrate significant computational gains using the adaptive parareal algorithm in comparison to a sequential integration of the Langevin dynamics. We also identify a large regime of numerical parameters for which statistical accuracy is reached without being a consequence of trajectorial accuracy.

36 MATERIALS SCIENCE↗

Random element method for numerical modeling of diffusional processes

The random element method is a generalization of the random vortex method that was developed for the numerical modeling of momentum transport processes as expressed in terms of the Navier-Stokes equations. The method is based on the concept that random walk, as exemplified by Brownian motion, is the stochastic manifestation of diffusional processes. The algorithm based on this method is grid-free and does not require the diffusion equation to be discritized over a mesh, it is thus devoid of numerical diffusion associated with finite difference methods. Moreover, the algorithm is self-adaptive in space and explicit in time, resulting in an improved numerical resolution of gradients as well as a simple and efficient computational procedure. The method is applied here to an assortment of problems of diffusion of momentum and energy in one-dimension as well as heat conduction in two-dimensions in order to assess its validity and accuracy. The numerical solutions obtained are found to be in good agreement with exact solution except for a statistical error introduced by using a finite number of elements, the error can be reduced by increasing the number of elements or by using ensemble averaging over a number of solutions.

Ghoniem, A. F.↗