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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

NRT Rotor Structural / Aeroelastic Analysis for the Preliminary Design Review

This document describes the initial structural design for the National Rotor Testbed blade as presented during the preliminary design review at Sandia National Laboratories on October 28- 29, 2015. The document summarizes the structural and aeroelastic requirements placed on the NRT rotor for satisfactory deployment at the DOE/SNL SWiFT experimental facility to produce high-quality datasets for wind turbine model validation. The method and result of the NRT blade structural optimization is also presented within this report, along with analysis of its satisfaction of the design requirements.

Ennis, Brandon Lee↗
DOE OSTI2022

The Analysis and Support for LANL Technology Testbed: High Altitude Balloon Gondola and Orion Eagle Gamma Ray Detection Instrument

The Analysis and Support for LANL Technology Testbed: High Altitude Balloon Gondola and Orion Eagle Gamma-Ray Detection Instrument is a project where Los Alamos National Laboratory (LANL), in conjunction with the University of Michigan, are looking into gamma-ray detection in a space-like environment. The purpose of the detection is to work on instruments that can assist with planetary exploration and nuclear deterrents using a High-Altitude Balloon (HAB). For this paper, the main focus is on the mechanical aspects related to the structural analysis of the gondola. It is vital to understand the structural analysis because it helps determine if the gondola can survive the changes in the environment and the different forces or shocks that it will experience when the parachute is deployed and at landing. Additionally, NASA's Balloon Program Office (BPO) has specific requirements to meet to achieve flight certifications. Part of those certifications requires the gondola to simulate different scenarios at specific conditions with various forces applied and orientations. Therefore, it is necessary to adjust the calculations of each method and the force applied to get the right results. Once that is done, the information is inputted into the structural analysis modeling system. The system will aid the mechanical team in assessing the conditions of the gondola at each scenario and determine its margin of safety. After the gondola and instrument are certified, the payload will be able to fly. The HAB and payload are launched from NASA's Columbia Scientific Balloon Facility (CSBF) at Fort Sumner, NM. The official flight was on September 26th, 2021.

42 ENGINEERING↗
DOE OSTI2021

Ligand- and Structure-Based Analysis of Deep Learning-Generated Potential α2a Adrenoceptor Agonists

The α2a adrenoceptor is a particularly medically relevant subtype of the G protein-couple receptor family. Unfortunately, high-throughput techniques aimed at producing novel drug leads targeted to this receptor have been largely unsuccessful due to the complex pharmacology of adrenergic receptors. As such, cutting-edge in silico ligand- and structure-based assessment and de novo deep learning methods are well-positioned to provide new insights into protein-ligand interactions and potential active compounds. In this work, we (i) collect a dataset of α2a adrenoceptor agonists and provide it as a resource for the drug design community; (ii) use the dataset as a basis to generate candidate active structures via deep learning; and (iii) apply computational ligand- and structure-based analysis techniques to gain new insight into α2a adrenoceptor agonists and assess the quality of the computer-generated compounds. Additionally, we further describe how such assessment techniques can be applied to putative chemical probes with a case study involved proposed medetomidine-based probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Structure-Based Analysis of Semisynthetic Anti-TB Rufomycin Analogues

This study employed structural information from cocrystals of rufomycin 4 (1a) and caseinolytic protein C1 (ClpC1)-NTD-wt to guide design and semisynthesis of rufomycin analogues, evaluate their antituberculosis (TB) biological profiles, and establish structure–activity relationships (SAR). Covering three regions of interest (ROIs, A–C) as modification sites, 14 of the 30 semisynthetic analogues (2–31) showed similar or improved MICs relative to the main natural precursors, rufomycins 4/6 (1a/b). Compounds 5 and 27 exhibited up to 10-fold enhanced potency against Mycobacterium tuberculosis (Mtb) in vitro, with MIC values of 1.9 and 1.4 nM, respectively. Evaluation of ClpC1-binding properties used existing ClpC1-NTD complexes with rufomycin 4 (PDB: 6cn8) and ecumicin (PDB: 6pbs) as references. The newly reported X-ray ClpC1-NTD cocrystal structure of 11 (syn. But4-Cl) revealed significant conformational effects involving the side chains of certain amino acids of the heptapeptide and confirmed the importance of ROIs A–C for medicinal chemistry efforts. Observed interactions of the N-terminal tail of ClpC1 with the rufomycin analogues vs ecumicin explains their different modes of inactivating the ClpC1/P1/P2 homeostatic machinery. Collectively, the observations inform further SAR optimization strategies for the rufomycin class of antibiotics and complement our understanding of their mode of action.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

ECAR-7428 Rev 0 MARVEL Upper Confinement Structure Airflow Analysis

This ECAR documents airflow values calculated for the Upper Confinement Structure (UCS) design, which is a subsystem of the Microreactor Applications Research Validation and Evaluation (MARVEL) reactor. These airflow values are calculated based on current design parameters and heat removal requirements and are needed to verify the UCS can adequately maintain a target design temperature.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2019

Pyrimidine biosynthesis in pathogens – Structures and analysis of dihydroorotases from Yersinia pestis and Vibrio cholerae

The de novo pyrimidine biosynthesis pathway is essential for the proliferation of many pathogens. One of the pathway enzymes, dihydroorotase (DHO), catalyzes the reversible interconversion of N-carbamoyl-l-aspartate to 4,5-dihydroorotate. The substantial difference between bacterial and mammalian DHOs makes it a promising drug target for disrupting bacterial growth and thus an important candidate to evaluate as a response to antimicrobial resistance on a molecular level. Here, we present two novel three-dimensional structures of DHOs from Yersinia pestis (YpDHO), the plague-causing pathogen, and Vibrio cholerae (VcDHO), the causative agent of cholera. The evaluations of these two structures led to an analysis of all available DHO structures and their classification into known DHO types. Comparison of all the DHO active sites containing ligands that are listed in DrugBank was facilitated by a new interactive, structure-comparison and presentation platform. In addition, we examined the genetic context of characterized DHOs, which revealed characteristic patterns for different types of DHOs. Furthermore, we also generated a homology model for DHO from Plasmodium falciparum.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Generalized fictitious methods for fluid–structure interactions: Analysis and simulations

We present a new fictitious pressure method for fluid–structure interaction (FSI) problems in incompressible flow by generalizing the fictitious mass and damping methods we published previously in [1]. The fictitious pressure method involves modification of the fluid solver whereas the fictitious mass and damping methods modify the structure solver. We analyze all fictitious methods for simplified problems and obtain explicit expressions for the optimal reduction factor (convergence rate index) at the FSI interface [2]. This analysis also demonstrates an apparent similarity of fictitious methods to the FSI approach based on Robin boundary conditions, which have been found to be very effective in FSI problems. We implement all methods, including the semi-implicit Robin based coupling method, in the context of spectral element discretization, which is more sensitive to temporal instabilities than low-order methods. However, the methods we present here are simple and general, and hence applicable to FSI based on any other spatial discretization. In numerical tests, we verify the selection of optimal values for the fictitious parameters for simplified problems and for vortex-induced vibrations (VIV) even at zero mass ratio (“for-ever-resonance”). We also develop an empirical a posteriori analysis for complex geometries and apply it to 3D patient-specific flexible brain arteries with aneurysms for very large deformations. We demonstrate that the fictitious pressure method enhances stability and convergence, and is comparable or better in most cases to the Robin approach or the other fictitious methods.

Computer Science↗
DOE OSTI2017

Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors

We describe the use of comparative structural analysis and structure-guided molecular design to develop potent and selective inhibitors (10d and (S)-17b) of matrix metalloproteinase 13 (MMP-13). We applied a three-step process, starting with a comparative analysis of the X-ray crystallographic structure of compound 5 in complex with MMP-13 with published structures of known MMP-13·inhibitor complexes followed by molecular design and synthesis of potent but nonselective zinc-chelating MMP inhibitors (e.g., 10a and 10b). After demonstrating that the pharmacophores of the chelating inhibitors (S)-10a, (R)-10a, and 10b were binding within the MMP-13 active site, the Zn 2+ chelating unit was replaced with nonchelating polar residues that bridged over the Zn 2+ binding site and reached into a solvent accessible area. After two rounds of structural optimization, these design approaches led to small molecule MMP-13 inhibitors 10d and (S)-17b, which bind within the substrate-binding site of MMP-13 and surround the catalytically active Zn 2+ ion without chelating to the metal. These compounds exhibit at least 500-fold selectivity versus other MMPs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Enhancing Header Shape Through Computational Fluid Dynamics for Improved Performance

Shape optimization in power plant design is crucial for maximizing efficiency and minimizing energy losses It impacts performance, cost effectiveness, and environmental sustainability Our project focuses on optimizing header pipe geometry using a method that considers temperature, flow, and pressure distributions, along with structural analysis This approach ensures structural integrity while minimizing material costs

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2015

Application of Nonlinear Seismic Soil-Structure Interaction Analysis for Identification of Seismic Margins at Nuclear Power Plants

Seismic probabilistic risk assessment (SPRA) methods and approaches at nuclear power plants (NPP) were first developed in the 1970s and aspects of them have matured over time as they were applied and incrementally improved. SPRA provides information on risk and risk insights and allows for some accounting for uncertainty and variability. As a result, SPRA is now used as an important basis for risk-informed decision making for both new and operating NPPs in the US and in an increasing number of countries globally. SPRAs are intended to provide best estimates of the various combinations of structural and equipment failures that can lead to a seismic induced core damage event. However, in some instances the current SPRA approach contains large uncertainties, and potentially masks other important events (for instance, it was not the seismic motions that caused the Fukushima core melt events, but the tsunami ingress into the facility). INL has an advanced SPRA research and development (R&D) activity that will identify areas in the calculation process that contain significant uncertainties. One current area of focus is the use of nonlinear soil-structure interaction (NLSSI) analysis methods to accurately capture: 1) nonlinear soil behavior and 2) gapping and sliding between the NPP and soil. The goal of this study is to compare numerical NLSSI analysis results with recorded earthquake ground motions at Fukushima Daichii (Great Tohuku Earthquake) and evaluate the sources of nonlinearity contributing to the observed reduction in peak acceleration. Comparisons are made using recorded data in the free-field (soil column with no structural influence) and recorded data on the NPP basemat (in-structure response). Results presented in this study should identify areas of focus for future R&D activities with the goal of minimizing uncertainty in SPRA calculations. This is not a validation activity since there are too many sources of uncertainty that a numerical analysis would need to consider (variability in soil material properties, structural material properties, etc.). Rather the report will determine if the NLSSI calculations are following similar trends observed in the recorded data (i.e. reductions in maximum acceleration between the free-field and basemat) Numerical NLSSI results presented show maximum accelerations between the free field and basemat were reduced the EW and NS directions. The maximum acceleration in the UD direction increased slightly. The largest reduction in maximum accelerations between the modeled free-field and the NPP basemat resulted in nearly 50% reduction. The observation in reduction of numerical maximum accelerations in the EW and NS directions follows the observed trend in the recorded data. The maximum reductions observed in these NLSSI studies were due to soil nonlinearities, not gapping and sliding (although additional R&D is needed to develop an appropriate approach to model gapping and sliding). This exploratory study highlights the need for additional R&D on developing: (i) improved modeling of soil nonlinearities (soil constitutive models that appropriately capture cyclic soil behavior), (ii) improved modeling of gapping and sliding at the soil-structure interface (to appropriately capture the dissipation of energy at this interface), and (iii) experimental laboratory test data to calibrate the items (i) and (ii).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Validation of numerical models for seismic fluid-structure-interaction analysis of nuclear, safety-related equipment

Seismic design, qualification, and risk assessment of nuclear safety-related vessels filled with liquid will have to consider the interaction between the vessel (tank), the contained liquid, and submerged components, if any. Seismic fluid-structure-interaction (FSI) analysis of nuclear vessels will rely on numerical models, which are required to be verified and validated. This study validates previously-verified numerical models using test data generated from earthquake-simulator experiments involving a cylindrical tank. Two solvers in LS-DYNA for FSI simulations are used for the numerical analysis: Arbitrary-Lagrangian-Eulerian (ALE) and Incompressible Computational Fluid Dynamics (ICFD). Numerical and test results are compared for responses critical to seismic design of advanced reactor vessels: hydrodynamic pressures on the tank wall, reactions at the support, and wave heights of the contained liquid. Analysis is performed for one-, two-, and three-directional seismic inputs with a range of intensity, and rocking motions. The accuracy of the numerical results and different methods for outputting wave heights are discussed. Recommendations for validation of seismic FSI numerical models of advanced reactors are provided. As a result, the validation exercise presented in this study is broadly applicable to cylindrical tanks, regardless of industry sector.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2024

ZMPY3D: accelerating protein structure volume analysis through vectorized 3D Zernike moments and Python-based GPU integration

Abstract Motivation Volumetric 3D object analyses are being applied in research fields such as structural bioinformatics, biophysics, and structural biology, with potential integration of artificial intelligence/machine learning (AI/ML) techniques. One such method, 3D Zernike moments, has proven valuable in analyzing protein structures (e.g., protein fold classification, protein–protein interaction analysis, and molecular dynamics simulations). Their compactness and efficiency make them amenable to large-scale analyses. Established methods for deriving 3D Zernike moments, however, can be inefficient, particularly when higher order terms are required, hindering broader applications. As the volume of experimental and computationally-predicted protein structure information continues to increase, structural biology has become a “big data” science requiring more efficient analysis tools. Results This application note presents a Python-based software package, ZMPY3D, to accelerate computation of 3D Zernike moments by vectorizing the mathematical formulae and using graphical processing units (GPUs). The package offers popular GPU-supported libraries such as CuPy and TensorFlow together with NumPy implementations, aiming to improve computational efficiency, adaptability, and flexibility in future algorithm development. The ZMPY3D package can be installed via PyPI, and the source code is available from GitHub. Volumetric-based protein 3D structural similarity scores and transform matrix of superposition functionalities have both been implemented, creating a powerful computational tool that will allow the research community to amalgamate 3D Zernike moments with existing AI/ML tools, to advance research and education in protein structure bioinformatics. Availability and implementation ZMPY3D, implemented in Python, is available on GitHub (https://github.com/tawssie/ZMPY3D) and PyPI, released under the GPL License.

Lai, Jhih-Siang (ORCID:0000000156775890)↗
DOE OSTI2016

Effect of sintering treatment on structural and magnetic properties of Ni{sub 0.5}Co{sub 0.5}Fe{sub 2}O{sub 4} ferrites

Two sets of Ni{sub 0.5}Co{sub 0.5}Fe{sub 2}O{sub 4} ferrites were synthesized using sol-gel method. Both the samples were heat treated at different temperatures. The effect of sintering treatment analyzed on structural and magnetic properties. X-ray diffraction (XRD) and scanning electron microscope (SEM) were used for structural analysis. Alternating gradient magnetometer (AGM) is used for magnetic measurements. In structural analysis, grains size is calculated using Debye - Scherrer’s formula and Williamson-Hall (W-H) plot. From both the techniques, grain size is found nearly same and increased in size with increase sintering temperature. Increased particle size is confirmed from SEM micrographs. Strain value is calculated from intercept of W-H plot. In both the samples, compressive strain in nature is found. Magnetic properties were also varying under different heat treatment. The change in magnetic properties with change in structural change at different sintering treatment is discussed in this report.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Computational and experimental analysis of structural and Thermophysical properties of LiX-KX (X = chloride, iodide, or bromide) molten salts

Molten salts containing lithium (Li) and potassium (K) halides, including chlorides (Cl), bromides (Br), and iodides (I), are pivotal in advanced technological applications including nuclear reactor technologies, thermal batteries, and industrial pyrochemical processes. Despite their significance, the availability of the temperature-dependent structural and thermophysical properties of these molten salts remain scarce. Here, this study addresses this knowledge gap by predicting and measuring the key properties such as coordination number, radial distribution function, density, heat capacity, and volumetric thermal expansion of molten LiI-KI, LiBr-KBr and LiCl-KCl eutectic mixtures. Utilizing ab initio molecular dynamics (AIMD) simulations, we predict these properties of LiX-KX (X=Br,I, Cl) across various temperatures, with chlorides as a benchmark. Experimental measurements using Archimedes methods and Differential Scanning Calorimetry validate the densities and heat capacities of these molten salts. Our comprehensive analysis of the structural and thermophysical properties provides critical insights into the behavior of these molten salts at various temperatures, enhancing the understanding necessary for their application in advanced technologies.

36 - MATERIALS SCIENCE↗
DOE OSTI2016

Phase degradation in B x Ga 1–x N films grown at low temperature by metalorganic vapor phase epitaxy

Using metalorganic vapor phase epitaxy, a comprehensive study of B x Ga 1-x N growth on GaN and AlN templates is described. BGaN growth at high-temperature and high-pressure results in rough surfaces and poor boron incorporation efficiency, while growth at low-temperature and low-pressure (750–900 °C and 20 Torr) using nitrogen carrier gas results in improved surface morphology and boron incorporation up to ~7.4% as determined by nuclear reaction analysis. However, further structural analysis by transmission electron microscopy and x-ray pole figures points to severe degradation of the high boron composition films, into a twinned cubic structure with a high density of stacking faults and little or no room temperature photoluminescence emission. Films with <1% triethylboron (TEB) flow show more intense, narrower x-ray diffraction peaks, near-band-edge photoluminescence emission at ~362 nm, and primarily wurtzite-phase structure in the x-ray pole figures. For films with >1% TEB flow, the crystal structure becomes dominated by the cubic phase. As a result, only when the TEB flow is zero (pure GaN), does the cubic phase entirely disappear from the x-ray pole figure, suggesting that under these growth conditions even very low boron compositions lead to mixed crystalline phases.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Characterization and photoluminescence of Co-doped SiC films

Co-doped SiC films are fabricated on Si (100) substrates by radio frequency magnetron sputtering, and the crystal structure, composition, element valences, local structure, and photoluminescence of the films are studied. Crystal structure analysis identifies the film structure as 3C-SiC and shows that the Co dopant atoms form CoSi secondary phase compounds in the films. The composition and element valence analysis show that the Co dopant atoms substituting for C sites in the SiC lattice exist in the form of Co{sup 2+} ions, and that C clusters are present in the films, which increase in amount with increasing Co dopant concentration. The analysis of local structure reveals that Co clusters, CoO and Co{sub 3}O{sub 4}, are not present in the films, and CoSi secondary phase compounds exist. All of the films show a violet photoluminescence peak located at 413 nm, which becomes stronger with increased Co dopant concentration and annealing temperature, and is found to originate from the C clusters.

36 MATERIALS SCIENCE↗