SEARCH · Search NASA

Results for “Performance Prediction Package”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 379 records · Page 21

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Developing an Automated Uncertainty Quantification Tool to Improve Watershed-Scale Predictions of Water and Nutrient Cycling

Managing the flow of water, nutrients, and contaminants in watersheds is vital to addressing pressing issues related to water scarcity, access to clean drinking water, energy production, resilience to natural and anthropogenic perturbations, and ecological restoration. Decisions about the management of watersheds critically depend on the accuracy with which the flow of water and chemicals through the watershed can be predicted by computer models. Prediction uncertainty can be reduced by matching the model to data, which are collected in the field at great expense. The contribution of watershed characterization data to reducing uncertainty of relevant model predictions can be evaluated in a so-called data-worth analysis, which provides transparent, quantitative metrics about a data set’s value for the support of relevant watershed management objectives. To achieve this goal, we developed a software package that implements the data-worth analysis approach for use with state-of-the-art watershed models. The purpose of the proposed data-worth analysis is to help decision-makers allocate resources for watershed characterization such that the uncertainty in model predictions can be significantly reduced, which leads to better, more effective management decisions. At the same time, watershed characterization costs can be reduced. The specific technical objectives of this SBIR/STTR Phase II project were to develop a framework and associated software toolsets that implement the uncertainty quantification and data-worth analysis approach for use with state-of-the-art watershed models. This goal was achieved by (A) developing a user-friendly, robust software package that is accessible to a wide audience, including watershed managers, policy-makers, and public stakeholders; (B) by demonstrating application of the prototype on several use cases that are representative of complex watershed management challenges spanning a range of scales and that consider different open-source, DOE-based codes and other modeling platforms; and (C) by gathering information about the needs and requirements from potential users to help guide future developments, ensuring that the final product will be commercially viable. The developed software consists of a graphical user interface that guides the user through a sequence of analysis steps, supported by toolsets that leverage state-of-the-art computational simulation-optimization capabilities. A prototype of the software runs on multiple platforms (PC, Mac, multi-processor Linux environment), is linked to diverse watershed simulators (e.g., ECOSYS, TOUGH2, TOUGHREACT, Amanzi-ATS), performs multiple analysis tasks (predictive simulations, sensitivity analysis, uncertainty analysis, automatic parameter estimation, and data-worth analysis, multicomponent geothermometry), and is readily extensible to include external simulators and analysis tools. The software is being commercialized and will be continually updated to address user needs.

58 GEOSCIENCES↗

DOE OSTI2015

Evaluation of Cooling Conditions for a High Heat Flux Testing Facility Based on Plasma-Arc Lamps

The new Irradiated Material Target Station (IMTS) facility for fusion materials at Oak Ridge National Laboratory (ORNL) uses an infrared plasma-arc lamp (PAL) to deliver incident heat fluxes as high as 27 MW/m 2 . The facility is being used to test irradiated plasma-facing component materials as part of the joint US-Japan PHENIX program. The irradiated samples are to be mounted on molybdenum sample holders attached to a water-cooled copper rod. Depending on the size and geometry of samples, several sample holders and copper rod configurations have been fabricated and tested. As a part of the effort to design sample holders compatible with the high heat flux (HHF) testing to be conducted at the IMTS facility, numerical simulations have been performed for two different water-cooled sample holder designs using the ANSYS FLUENT 14.0 commercial computational fluid dynamics (CFD) software package. The primary objective of this work is to evaluate the cooling capability of different sample holder designs, i.e. to estimate their maximum allowable incident heat flux values. 2D axisymmetric numerical simulations are performed using the realizable k-ε turbulence model and the RPI nucleate boiling model within ANSYS FLUENT 14.0. The results of the numerical model were compared against the experimental data for two sample holder designs tested in the IMTS facility. The model has been used to parametrically evaluate the effect of various operational parameters on the predicted temperature distributions. The results were used to identify the limiting parameter for safe operation of the two sample holders and the associated peak heat flux limits. The results of this investigation will help guide the development of new sample holder designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2000

Noise-Reduction Benefits Analyzed for Over-the-Wing-Mounted Advanced Turbofan Engines

As we look to the future, increasingly stringent civilian aviation noise regulations will require the design and manufacture of extremely quiet commercial aircraft. Also, the large fan diameters of modern engines with increasingly higher bypass ratios pose significant packaging and aircraft installation challenges. One design approach that addresses both of these challenges is to mount the engines above the wing. In addition to allowing the performance trend towards large diameters and high bypass ratio cycles to continue, this approach allows the wing to shield much of the engine noise from people on the ground. The Propulsion Systems Analysis Office at the NASA Glenn Research Center at Lewis Field conducted independent analytical research to estimate the noise reduction potential of mounting advanced turbofan engines above the wing. Certification noise predictions were made for a notional long-haul commercial quadjet transport. A large quad was chosen because, even under current regulations, such aircraft sometimes experience difficulty in complying with certification noise requirements with a substantial margin. Also, because of its long wing chords, a large airplane would receive the greatest advantage of any noise-shielding benefit.

Berton, Jeffrey J.↗

DOE OSTI2017

Ceramic Plugs for Deep Borehole Seals - 17316

In the deep borehole nuclear waste disposal concept, waste packages are emplaced deep in crystalline rock formations under conditions of high pressures, high mineral content water, and elevated temperatures. Well seals and plugs must perform for thousands of years. A novel ceramic plug system under development capitalizes on the thermal energy of thermite mixtures and engineered additives to react and form ceramic-like plugs in place with favorable structural, flow, and geochemical properties. Depending on the ingredients, the reaction can produce aluminosilicates, plagioclase feldspars, or other combinations in crystalline or amorphous forms. Normative mineralogy techniques were applied to predict product mineralogy and evaluate compatibility with host rocks, and showed they are comparable to igneous rock analogs. The results support a tentative geochemical compatibility between these formulations and granitic host rock. Because the reaction produces a significant amount of thermal energy, the thermal/structural/fluid response of the plug and surrounding media was evaluated with the FEHM code. Temperatures near the plug/rock interface are estimated to peak at less than 600 deg. C and cool to near ambient temperature within a day. Rock stresses resulting from the thermal pulse are predicted to be similar to the unconfined compressive strength of granites, and generally lower than triaxial test results. Entrained fluid expansion due to heating was shown to be lower than failure stresses. Little or no failure in the surrounding media would be expected due to the plug formation process. The present efforts are focused on refining the material formulations, evaluating the geochemical and mechanical interactions between the plug and host rock, and testing the plug formation process in scaled granite and basalt masses. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2012

Model 9975 PCV O-Ring Fixture Long-Term Leak Performance (Seventh Interim Status Report)

A series of experiments to monitor the aging performance of Viton® GLT O-rings used in the Model 9975 package has been ongoing since 2004 at the Savannah River National Laboratory. Seventy tests using mock-ups of 9975 Primary Containment Vessels (PCVs) were assembled and heated to temperatures ranging from 200 to 450ºF. They were leak-tested initially and have been tested periodically to determine if they meet the criterion of leak-tightness defined in ANSI standard N14.5-97. Fourteen additional tests were initiated in 2008 with GLT-S O-rings heated to temperatures ranging from 200 to 400ºF. High temperature aging continues for 23 GLT O-ring fixtures at 200–270ºF. Room temperature leak test failures have been experienced in all of the GLT O-ring fixtures aging at 350ºF and higher temperatures, and in 8 fixtures aging at 300ºF. The remaining GLT O-ring fixtures aging at 300ºF have been retired from testing following more than 5 years at temperature without failure. No failures have yet been observed in GLT O-ring fixtures aging at 200ºF for 54-72 months, which is still bounding to O-ring temperatures during storage in K-Area Complex (KAC). Based on expectations that the fixtures aging at 200ºF will remain leak-tight for a significant period yet to come, 2 additional fixtures began aging in 2011 at an intermediate temperature of 270ºF, with hopes that they may reach a failure condition before the 200ºF fixtures. High temperature aging continues for 6 GLT-S O-ring fixtures at 200–300ºF. Room temperature leak test failures have been experienced in all 8 of the GLT-S O-ring fixtures aging at 350 and 400ºF. No failures have yet been observed in GLT-S O-ring fixtures aging at 200-300ºF for 30-36 months. For O-ring fixtures that have failed the room temperature leak test and been disassembled, the O-rings displayed a compression set ranging from 51–96%. This is greater than seen to date for any packages inspected during KAC field surveillance (24% average). For GLT O-rings, separate service life estimates have been made based on the O-ring fixture leak test data and based on compression stress relaxation (CSR) data. These two predictive models show reasonable agreement at higher temperatures (350–400ºF). However, at 300ºF, the room temperature leak test failures to date experienced longer aging times than predicted by the CSR-based model. This suggests that extrapolations of the CSR model predictions to temperatures below 300ºF will provide a conservative prediction of service life relative to the leak rate criterion. Leak test failure data at lower temperatures are needed to verify this apparent trend. Insufficient failure data exist currently to perform a similar comparison for GLT-S O-rings. Aging and periodic leak testing will continue for the remaining PCV O-ring fixtures.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Abatement of ionizing radiation for superconducting quantum devices

Ionizing radiation has been shown to reduce the performance of superconducting quantum circuits. In this report, we evaluate the expected contributions of different sources of ambient radioactivity for typical superconducting qubit experiment platforms. Our assessment of radioactivity inside a typical cryostat highlights the importance of selecting appropriate materials for the experiment components nearest to qubit devices, such as packaging and electrical interconnects. We present a shallow underground facility (30-meter water equivalent) to reduce the flux of cosmic rays and a lead shielded cryostat to abate the naturally occurring radiogenic gamma-ray flux in the laboratory environment. We predict that superconducting qubit devices operated in this facility could experience a reduced rate of correlated multi-qubit errors by a factor of approximately 20 relative to the rate in a typical above-ground, unshielded facility. Finally, we outline overall design improvements that would be required to further reduce the residual ionizing radiation rate, down to the limit of current generation direct detection dark matter experiments.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

ML-based Dimension Reduction Strategies

Deep learning (DL)--based surrogate models have achieved success in various applications in carbon capture and storage (CCS). However, the model training on high-dimensional spaces is computationally expensive and impractical for large-scale and complex geological models, because the models usually contain hundreds of thousands to millions of grid cells, each with a set of parameters. Furthermore, the high cost of generating training data with sufficient variation is another limitation of model training on high-dimensional spaces, which may result in overfitting and reduce the model efficiency and prediction performance. We proposed the workflow incorporating dimension reduction methods and deep learning models, which aim to extract the latent variables of input parameters and output state variables, and then build the mapping function at the latent spaces. The proposed workflow can significantly reduce the computational complexity in solving both forward and inverse problems compared to models trained on high-dimensional spaces. Dimensionality reduction models showed great potential in workflows for fast reservoir simulation, history matching, prior model generation, visualization, and more, ultimately enhancing DL model performance in related SMART Work Packages.

Hosseini, Seyyed↗

DOE OSTI2021

Hydropower Biological Evaluation Toolset Best Practice Guide

Field studies using live fish are necessary for the evaluation of turbine biological performance, but they cannot determine the specific hydraulic conditions or physical stresses experienced by the fish, the locations where deleterious conditions occur, or the specific causes of the biological response. Using the Sensor Fish (SF) sensing technology, this deficiency can be overcome because the SF can be released independently or concurrently with live fish directly into operating infrastructure, and it takes high-frequency measurements of hydraulic conditions such as pressure, acceleration, and rotation acting on a body in situ during downstream passage. The Hydropower Biological Evaluation Tools (HBET; Hou et al. 2018) software package, developed by Pacific Northwest National Laboratory (PNNL), is designed to assemble, organize, and process data collected by the PNNL-developed SF and by live fish. HBET was developed specifically to design SF field studies, process the raw data, and analyze the processed data efficiently and scientifically. Its objectives are to facilitate SF studies focused on characterizing hydraulic conditions and to apply SF data for evaluating the impacts on fish from passage through hydro-structures. HBET allows users to design new studies, analyze data, perform statistical analyses, and evaluate predicted biological responses. It can be used by researchers, turbine designers, hydropower operators, and regulators to evaluate hydro-structures to enhance environmental sustainability in a cost-effective manner.

13 HYDRO ENERGY↗

NASA NTRS2010

Heat Flux and Wall Temperature Estimates for the NASA Langley HIFiRE Direct Connect Rig

An objective of the Hypersonic International Flight Research Experimentation (HIFiRE) Program Flight 2 is to provide validation data for high enthalpy scramjet prediction tools through a single flight test and accompanying ground tests of the HIFiRE Direct Connect Rig (HDCR) tested in the NASA LaRC Arc Heated Scramjet Test Facility (AHSTF). The HDCR is a full-scale, copper heat sink structure designed to simulate the isolator entrance conditions and isolator, pilot, and combustor section of the HIFiRE flight test experiment flowpath and is fully instrumented to assess combustion performance over a range of operating conditions simulating flight from Mach 5.5 to 8.5 and for various fueling schemes. As part of the instrumentation package, temperature and heat flux sensors were provided along the flowpath surface and also imbedded in the structure. The purpose of this paper is to demonstrate that the surface heat flux and wall temperature of the Zirconia coated copper wall can be obtained with a water-cooled heat flux gage and a sub-surface temperature measurement. An algorithm was developed which used these two measurements to reconstruct the surface conditions along the flowpath. Determinations of the surface conditions of the Zirconia coating were conducted for a variety of conditions.

Cuda, Vincent, Jr.↗

DOE OSTI2013

Benchmark for evaluation and validation of reactor simulations (BEAVRS)

Advances in parallel computing have made possible the development of high-fidelity tools for the design and analysis of nuclear reactor cores, and such tools require extensive verification and validation. This paper introduces BEAVRS, a new multi-cycle full-core Pressurized Water Reactor (PWR) depletion benchmark based on two operational cycles of a commercial nuclear power plant that provides a detailed description of fuel assemblies, burnable absorbers, in-core fission detectors, core loading patterns, and numerous in-vessel components. This benchmark enables analysts to develop extremely detailed reactor core models that can be used for testing and validation of coupled neutron transport, thermal-hydraulics, and fuel isotopic depletion. The benchmark also provides measured reactor data for Hot Zero Power (HZP) physics tests, boron letdown curves, and three-dimensional in-core flux maps from fifty-eight instrumented assemblies. Initial comparisons between calculations performed with MIT's OpenMC Monte Carlo neutron transport code and measured cycle 1 HZP test data are presented, and these results display an average deviation of approximately 100 pcm for the various critical configurations and control rod worth measurements. Computed HZP radial fission detector flux maps also agree reasonably well with the available measured data. All results indicate that this benchmark will be extremely useful in validation of coupled-physics codes and uncertainty quantification of in-core physics computational predictions. The detailed BEAVRS specification and its associated data package is hosted online at the MIT Computational Reactor Physics Group web site (http://crpg.mit.edu/), where future revisions and refinements to the benchmark specification will be made publicly available. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2011

SIXTH INTERIM STATUS REPORT: MODEL 9975 PCV O-RING FIXTURE LONG-TERM LEAK PERFORMANCE

A series of experiments to monitor the aging performance of Viton{reg_sign} GLT O-rings used in the Model 9975 package has been ongoing for seven years at the Savannah River National Laboratory. Seventy tests using mock-ups of 9975 Primary Containment Vessels (PCVs) were assembled and heated to temperatures ranging from 200 to 450 F. They were leak-tested initially and have been tested periodically to determine if they meet the criterion of leak-tightness defined in ANSI standard N14.5-97. Fourteen additional tests were initiated in 2008 with GLT-S O-rings heated to temperatures ranging from 200 to 400 F. High temperature aging continues for 33 GLT O-ring fixtures at 200-300 F. Room temperature leak test failures have been experienced in all of the GLT O-ring fixtures aging at 350 F and higher temperatures, and in 7 fixtures aging at 300 F. No failures have yet been observed in GLT O-ring fixtures aging at 200 F for 41-60 months, which is still bounding to O-ring temperatures during storage in K-Area Complex (KAC). Based on expectations that the fixtures aging at 200 F will remain leak-tight for a significant period yet to come, 2 additional fixtures began aging within the past year at an intermediate temperature of 270 F, with hopes that they may leak before the 200 F fixtures. High temperature aging continues for 6 GLT-S O-ring fixtures at 200-300 F. Room temperature leak test failures have been experienced in all 8 of the GLT-S O-ring fixtures aging at 350 and 400 F. No failures have yet been observed in GLT-S O-ring fixtures aging at 200-300 F for up to 26 months. For O-ring fixtures that have failed the room temperature leak test and been disassembled, the Orings displayed a compression set ranging from 51-96%. This is greater than seen to date for packages inspected during KAC field surveillance (24% average). For GLT O-rings, separate service life estimates have been made based on the O-ring fixture leak test data and based on compression stress relaxation (CSR) data. These two predictive models show reasonable agreement at higher temperatures (350-400 F). However, at 300 F, the room temperature leak test failures to date experienced longer aging times than predicted by the CSR-based model. This suggests that extrapolations of the CSR model predictions to temperatures below 300 F will provide a conservative prediction of service life relative to the leak rate criterion. Leak test failure data at lower temperatures are needed to verify this apparent trend. Insufficient failure data exist currently to perform a similar comparison for GLT-S O-rings. Aging and periodic leak testing will continue for the remaining fixtures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

The first field application of a low-cost MPC for grid-interactive K-12 schools: Lessons-learned and savings assessment

K-12 schools are the largest energy consumers in the public sector, with their HVAC energy consumption representing the largest portion of their total energy use. While transitioning these schools to grid-interactive HVAC system operation through advanced controls offers significant financial and environmental benefits, and model predictive control (MPC) has been identified as a promising solution to achieve that, very few MPCs are affordable and have been deployed in K-12 schools. This situation raises concerns about the unclear real-world benefits of MPC technology among facility managers and industries. To address this gap, this paper presents a low-cost MPC solution that requires minimal control infrastructure costs and a unique field demonstration at a K-12 school, conducted for both cooling and heating seasons. This work adopted a previously developed MPC and extended it for use in the school application. The MPC aims to coordinate multiple packaged units to eliminate unnecessary peaks and shift cooling or heating loads in response to grid signals based on load conditions, while maintaining thermostat temperatures within school-defined bounds. Throughout the field tests, the MPC achieved a 24% reduction in peak demand during the cooling season and shifted cooling or heating loads by up to 16% in response to the school's utility tariff, considering load conditions, while also allowing end-users to override thermostat setpoints. Further, the paper also discusses the limitations of this study and future research directions for better performance of the MPC at K-12 schools.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Geochemical Data Package for Performance Assessment Calculations Related to the Savannah River Site

The Savannah River Site (SRS) disposes of low-level radioactive waste (LLW) and stabilizes high-level radioactive waste (HLW) tanks in the subsurface environment. Calculations used to establish the radiological limits of these facilities are referred to as Performance Assessments (PA), Special Analyses (SA), and Composite Analyses (CA). The objective of this document is to revise existing geochemical input values used for these calculations. This work builds on earlier compilations of geochemical data (2007, 2010), referred to a geochemical data packages. This work is being conducted as part of the on-going maintenance program of the SRS PA programs that periodically updates calculations and data packages when new information becomes available. Because application of values without full understanding of their original purpose may lead to misuse, this document also provides the geochemical conceptual model, the approach used for selecting the values, the justification for selecting data, and the assumptions made to assure that the conceptual and numerical geochemical models are reasonably conservative (i.e., bias the recommended input values to reflect conditions that will tend to predict the maximum risk to the hypothetical recipient). This document provides 1088 input parameters for geochemical parameters describing transport processes for 64 elements (>740 radioisotopes) potentially occurring within eight subsurface disposal or tank closure areas: Slit Trenches (ST), Engineered Trenches (ET), Low Activity Waste Vault (LAWV), Intermediate Level (ILV) Vaults, Naval Reactor Component Disposal Areas (NRCDA), Components-in-Grout (CIG) Trenches, Saltstone Facility, and Closed Liquid Waste Tanks. The geochemical parameters described here are the distribution coefficient, Kd value, apparent solubility concentration, k s value, and the cementitious leachate impact factor.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Analysis of a tungsten sputtering experiment in DIII-D and code/data validation of high redeposition/reduced erosion

We analyze a DIII-D tokamak experiment where two tungsten spots on the removable DiMES divertor probe were exposed to 12 s of attached plasma conditions, with moderate strike point temperature and density (~20 eV, ~4.5 × 10 19 m –3 ), and 3% carbon impurity content. Both very small (1 mm diameter) and small (1 cm diameter) deposited samples were used for assessing gross and net tungsten sputtering erosion. The analysis uses a 3-D erosion/redeposition code package (REDEP/WBC), with input from a diagnostic-calibrated near-surface plasma code (OEDGE), and with focus on charge state resolved impinging carbon ion flux and energy. The tungsten surfaces are primarily sputtered by the carbon, in charge states +1 to +4. We predict high redeposition (~75%) of sputtered tungsten on the 1 cm spot—with consequent reduced net erosion—and this agrees well with post-exposure DiMES probe RBS analysis data. As a result, this study and recent related work is encouraging for erosion lifetime and non-contamination performance of tokamak reactor high-Z plasma facing components.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1995

Methods for in-flight robustness evaluation

The goal of this program was to combine modern control concepts with new identification techniques to develop a comprehensive package for estimation of 'robust flutter boundaries' based on experimental data. The goal was to use flight data, combined with a fundamental physical understanding of flutter dynamics, to generate a prediction of flutter speed and an estimate of the accuracy of the prediction. This report is organized as follows: the specific contributions of this project will be listed first. Then, the problem under study will be stated and the general approach will be outlined. Third, the specific system under study (F- 18 SRA) will be described and a preliminary data analysis will be performed. Then, the various steps of the flutter boundary determination will be outlined and applied to tile F-18 SRA data and others.

Brenner, Marty↗

DOE OSTI2024

Interactions involved in the adsorption of ethylene glycol and 2-hydroxyethoxide on the Au(111) surface: a Density Functional Theory study

Abstract Context:The monolayers of ethylene glycol and 2-hydroxyethoxide on gold surfaces have been used in hybrid materials as biosensors. In this article, the adsorption of ethylene glycol and 2-hydroxyethoxide on the Au(111) surface was analyzed. For the first system, ethylene glycol on Au(111), there are Au$$\cdot \cdot \cdot $$ · · · O and Au$$\cdot \cdot \cdot $$ · · · H interactions. To the best of our knowledge, the Au$$\cdot \cdot \cdot $$ · · · H interaction has been overlooked until now. However, in this work, there is strong evidence that this interaction is important to stabilize the system. For the second system, the atomic interactions mentioned previously are also predicted, although there is an additional interaction between 2-hydroxyethoxide molecules. Such an interaction induces the link -O-H-O-, with high values of the electron density at the critical points of the corresponding bond path of the O-H interaction. These links suggest the forming of ethylene glycol chains.Methods:The calculations were performed using two exchange-correlation functionals: BEEF-vdW and C09$$_{x}$$ x -vdW; both functionals incorporate dispersion effects within the Kohn-Sham approach in Density Functional Theory as implemented in GPAW code and ASE computational packages. The contacts between the molecules considered in this article and the Au(111) surface were analyzed through the Quantum Theory of Atoms in Molecules implemented in GPUAM code.

Biochemistry & Molecular Biology↗

DOE OSTI2020

Better understanding and prediction of antiviral peptides through primary and secondary structure feature importance

The emergence of viral epidemics throughout the world is of concern due to the scarcity of available effective antiviral therapeutics. The discovery of new antiviral therapies is imperative to address this challenge, and antiviral peptides (AVPs) represent a valuable resource for the development of novel therapies to combat viral infection. We present a new machine learning model to distinguish AVPs from non-AVPs using the most informative features derived from the physicochemical and structural properties of their amino acid sequences. To focus on those features that are most likely to contribute to antiviral performance, we filter potential features based on their importance for classification. These feature selection analyses suggest that secondary structure is the most important peptide sequence feature for predicting AVPs. Our Feature-Informed Reduced Machine Learning for Antiviral Peptide Prediction (FIRM-AVP) approach achieves a higher accuracy than either the model with all features or current state-of-the-art single classifiers. Understanding the features that are associated with AVP activity is a core need to identify and design new AVPs in novel systems. The FIRM-AVP code and standalone software package are available at https://github.com/pmartR/FIRM-AVP with an accompanying web application at https://msc-viz.emsl.pnnl.gov/AVPR.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms

Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum many-body GW methods are state-of-the-art for treating electronic excited states and couplings but often hindered due to the costly numerical complexity. Here, we present innovative implementations of advanced GW methods within the BerkeleyGW package, enabling large-scale simulations on Frontier and Aurora exascale platforms. Our approach demonstrates exceptional versatility for complex heterogeneous systems with up to 17,574 atoms, along with achieving true performance portability across GPU architectures. We demonstrate excellent strong and weak scaling to thousands of nodes, reaching double-precision core-kernel performance of 1.069 ExaFLOP/s on Frontier (9,408 nodes) and 707.52 PetaFLOP/s on Aurora (9,600 nodes), corresponding to 59.45% and 48.79% of peak, respectively. Our work demonstrates a breakthrough in utilizing exascale computing for quantum materials simulations, delivering unprecedented predictive capabilities for rational designs of future quantum technologies.

Zhang, Benran [University of Southern California, ↗