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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.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies

Here, we report here the synthesis and biological evaluation of darunavir derived HIV-1 protease inhibitors and their functional effect on enzyme inhibition and antiviral activity in MT-2 cell lines. The P2' 4-amino functionality was modified to make a number of amide derivatives to interact with residues in the S2' subsite of the HIV-1 protease active site. Several compounds exhibited picomolar enzyme inhibitory and low nanomolar antiviral activity. The X-ray crystal structure of the chloroacetate derivative bound to HIV-1 protease was determined. Interestingly, the active chloroacetate group converted to the acetate functionality during X-ray exposure. The structure revealed that the P2' carboxamide functionality makes enhanced hydrogen bonding interactions with the backbone atoms in the S2'-subsite.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Comparative evaluation of deep learning workloads for leadership-class systems

Deep learning (DL) workloads and their performance at scale are becoming important factors to consider as we design, develop and deploy next-generation high-performance computing systems. Since DL applications rely heavily on DL frameworks and underlying compute (CPU/GPU) stacks, it is essential to gain a holistic understanding from compute kernels, models, and frameworks of popular DL stacks, and to assess their impact on science-driven, mission-critical applications. At Oak Ridge Leadership Computing Facility (OLCF), we employ a set of micro and macro DL benchmarks established through the Collaboration of Oak Ridge, Argonne, and Livermore (CORAL) to evaluate the AI readiness of our next-generation supercomputers. In this paper, we present our early observations and performance benchmark comparisons between the Nvidia V100 based Summit system with its CUDA stack and an AMD MI100 based testbed system with its ROCm stack. We take a layered perspective on DL benchmarking and point to opportunities for future optimizations in the technologies that we consider.

Yin, Junqi↗
DOE OSTI2025

Evaluation of E3SM Simulated Aerosols and Aerosol‐Cloud Interactions Across GCM and Convection‐Permitting Scales

This paper introduces an Earth system modeling testbed for predicting aerosols and aerosol‐cloud interactions (ACIs) at convection‐permitting scales. Using the Energy Exascale Earth System Model (E3SM) version 2 with a four‐mode Modal Aerosol Module, we conduct simulations at 3.25 km resolution on a regionally refined mesh (RRM) across four regions with distinct aerosol and cloud regimes. Results are compared with the standard 100 km E3SM configuration and evaluated against satellite, aircraft, and ground‐based observations. We find that increasing model resolution improves heavy precipitation simulation but amplifies positive bias in light drizzle at coarse resolution. These resolution‐induced changes affect cloud and aerosol properties to varying degrees across regions. Generally, cloud cover and liquid water path (LWP) show better agreement with satellite retrievals at 3.25 km, though surface‐based comparisons suggest otherwise. Aerosol composition remains poorly represented at both resolutions. The RRM increases Aitken mode aerosol number concentrations via enhanced new particle formation. However, accumulation mode aerosols are decreased at higher resolution as aerosol removals become more efficient. This partially contributes to fewer cloud condensation nuclei (CCN) and lower cloud droplet number concentrations (N d ), which produces larger model biases in some scenarios. These findings suggest that solely increasing horizontal resolution to kilometer scales is insufficient to broadly improve aerosol and cloud predictions without concurrent advancements in physical and chemical process representations. Nonetheless, the RRM moderately improves key ACI relationships such as CCN‐N d correlation, reflecting enhanced aerosol activation representation. The LWP‐N d relationship is also better captured by RRM, suggesting a better characterization of LWP adjustment.

Huang, Meng [Pacific Northwest National Laboratory↗
DOE OSTI2021

Computational Evaluation of Thermal Response of Open-Cell Foam With Circular Pore (Computional Evaluation of Thermal Response of Open-Cell Foam with Circular Pore)

The evaluation of effective material properties in heterogeneous materials (e.g., composites or multicomponent structures) critically relevant to a wide spectrum of applications, including nuclear power, electronic packaging, flame retardants, hypersonics, and gas turbine power. The work described in this paper is centered around the numerical assessment of the thermal behavior of porous materials obtained from finite element thermal modeling and simulation. Here, two-dimensional, steady state analyses were performed on unit cells with centered, circular pores using a second order accurate Galerkin finite element method (FEM). The effective thermal conductivities of the porous systems were examined, encompassing a range of porosities from 4.9% to 60.1%. The geometries of the models were generated based on ordered circular pores for each modeled porosity level. The system response quantity (SRQ) under investigation was the dimensionless effective thermal conductivity across the unit cell. The dimensionless effective thermal conductivity was compared across all simulated cases, producing a trend between porosity and effective thermal conductivity. In the presented investigation, the method of manufactured solutions (MMS) was used to perform code verification, and the grid convergence index (GCI) was employed to estimate discretization uncertainty as solution verification. Code verification concluded an approximately second order accurate Galerkin FEM solver. It was found that the introduction of porosity to the unit cell material structure reduces effective thermal conductivity, as anticipated. Numerical results obtained in this study are compared to an analytical solution and to a sample of empirical data.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Evaluating Entrainment–Mixing Characteristics through Direct Comparisons of Drop Size Distributions Using In Situ Observations from ACE-ENA

Abstract Constraining the impacts of entrainment and associated mixing (i.e., entrainment–mixing) on cloud properties continues to be difficult, partly due to observational uncertainties as well as a lacking consensus of which methodologies for diagnosing entrainment–mixing are most appropriate. This study introduces a novel method to evaluate the presence and degree of inhomogeneous and homogeneous mixing using ∼100 h of in situ observations from a research aircraft over the northeastern Atlantic. Specifically, drop size distributions are compared between regions containing negligible and significant entrainment for select flight legs, making a direct characterization of the degree of homogeneous and inhomogeneous mixing possible. A measure of drop concentration variance is used as a proxy variable to diagnose entrainment–mixing. Results correspond well with entrainment–mixing metrics, showing lower Damköhler numbers where drop size distributions shift toward smaller drop sizes (i.e., inhomogeneous mixing) and greater transition length scales where drop size distributions do not (i.e., homogeneous mixing). Inhomogeneous mixing occurs in most samples from Aerosol and Cloud Experiment in the Eastern North Atlantic (ACE-ENA) (regardless of homogeneous mixing frequencies increasing with increasing spatial resolution from ∼100 to ∼10 m) and is associated with decreased drop size relative dispersion and both greater aerosol and drop concentrations compared with homogeneous mixing. Precipitating clouds have a greater frequency of homogeneous mixing compared with nonprecipitating clouds. The proposed methodology is similarly applied to in situ observations of southeast Pacific stratocumulus, shallow convective clouds over central Oklahoma and low-level clouds over the Southern Ocean. All four locations are primarily dominated by inhomogeneous mixing with minimal variability among each region.

Clouds↗
DOE OSTI2024

SMART Task 6: Evaluation of the Costs of Geologic CO2 Storage for the Illinois Basin Decatur Project Site Using the NRAP/SMART Technoeconomic and Liability Evaluation for Storage (TALES) Model

This is a presentation featuring an analysis related to SMART Task 6 in which CO2 storage costs are presented. The National Energy Technology Laboratory has developed the NRAP/SMART Technoeconomic and Liability Evaluation for Storage (TALES) model to provide quantitative cost-based insights to support developers planning CO2 injection and storage projects. TALES calculates the revenues, costs, and financial performance of candidate CO2 saline storage project based on site-specific activity costs and financial parameters. TALES is being integrated as a module pertaining to storage cost as part of the broader SMART Visualization and Decision Support Platform (SVDSP). In this study, the TALES model was applied using real activity cost data associated with the development and operations at the Illinois Basin Decatur Project (IBDP) CO2 storage project site. Scenario analysis was implemented in which crucial operational and cost attributes were varied and the associated cost implications observed. Key results data and project cost summary metrics like first-year breakeven price of CO2 ($/tonne) and net present value (NPV) are presented in similar fashion to how they will appear in the SVDSP.

Vikara, Derek↗
NASA NTRS1974

Evaluation program for secondary spacecraft cells: Initial evaluation tests of Eagel-Picher Industries, Incorporated, 20.0 amphere-hour nickel-cadmium spacecraft cells

An evaluation test of the 20.0 ampere-hour cells was conducted to insure that all cells put into the life cycle program are of high quality. This is accomplished by the screening of cells found to have electrolyte leakage, internal shorts, low capacity, or inability of any cell to recover its open circuit voltage above 1.150 volts during the internal short test. The results obtained in the test are given, as well as the recommendations based on these findings.

Harkness, J. D.↗
NASA NTRS1975

Evaluation program for secondary spacecraft cells: Initial evaluation tests of Gulton Industries, Incorporated, 9.0 ampere-hour nickel-cadmium spacecraft cells with auxiliary electrodes for the small astronomy Satellite (SAS-C)

An evaluation test program was conducted to insure that all cells put into the life cycle program are of high quality by the screening of cells found to have electrolyte leakage, internal shorts, low capacity, or inability of any cell to recover its open-circuit voltage above 1.150 volts during the internal short test. Tests and results are described.

Harkness, J. D.↗