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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Toward accurate prediction of partial-penetration laser weld performance informed by three-dimensional characterization – Part II: μCT based finite element simulations

The mechanical behavior of partial-penetration laser welds exhibits significant variability in engineering quantities such as strength and apparent ductility. Understanding the root cause of this variability is important when using such welds in engineering designs. In Part II of this work, we develop finite element simulations with geometry derived from micro-computed tomography (μCT) scans of partial-penetration 304L stainless steel laser welds that were analyzed in Part I. We use these models to study the effects of the welds’ small-scale geometry, including porosity and weld depth variability, on the structural performance metrics of weld ductility and strength under quasi-static tensile loading. We show that this small-scale geometry is the primary cause of the observed variability for these mechanical response quantities. Additionally, we explore the sensitivity of model results to the conversion of the μCT data to discretized model geometry using different segmentation algorithms, and to the effect of small-scale geometry simplifications for pore shape and weld root texture. The modeling approach outlined and results of this work may be applicable to other material systems with small-scale geometric features and defects, such as additively manufactured materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Simple, general, realistic, robust, analytic tokamak equilibria. Part 1. Limiter and divertor tokamaks

Tokamak equilibria have been derived that are analytic solutions to the Grad–Shafranov equation. Here in this paper, Part 1, describes a wide range of such equilibria including smooth limiter surfaces, double- and single-null divertor surfaces, arbitrary aspect ratio, elongation, triangularity and beta. Part 2 generalizes the analysis to include edge pedestals and toroidal flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Simple, general, realistic, robust, analytic tokamak equilibria. Part 2. Pedestals and flow

Part 1 described a wide range of analytic tokamak equilibria modelling smooth limiter surfaces, double- and single-null divertor surfaces, arbitrary aspect ratio, elongation, triangularity and beta. Part 2 generalizes the analysis to further include edge pedestals and toroidal flow. Specifically, edge pedestals are allowed in the pressure, pressure gradient and toroidal current density. Also, an edge-localized contribution to the bootstrap current is treated. In terms of flow, analytic solutions are obtained for two cases: a $\gamma = 2$ adiabatic and a $\gamma = \infty $ incompressible energy conservation relation.

Physics↗
DOE OSTI2022

Triple Emission of 5'-( para -R-Phenylene)vinylene-2-(2'-hydroxyphenyl)benzoxazole (PVHBO). Part II: Emission from Anions

This paper is the second part of a study on the effects of a substituted 5'-phenylenevinylene (PV) functionality on the emission properties of 2-(2'-hydroxyphenyl)benzoxazole (HBO)-a dye that is known for excited-state intramolecular proton transfer. The topical compounds are referred to as PVHBOs, each of which is a structural fusion of HBO and a 4-hydroxy-4'-R-stilbene fluorophore that occurs at the hydroxyphenyl moiety. Therefore, the resulting fusion fluorophore manifests the properties of one component or the other, as governed by its interactions with the environment. In part I (the preceding paper), PVHBOs are divided into two groups depending on whether the R substituent is electron-donating/neutral (group I) or electron-withdrawing (group II). The difference in absorption and emission properties between groups I and II is explained based on observations from spectroscopic experiments (both steady-state and time-resolved) and quantum chemical calculations. In the current paper, the same set of tools is applied to characterize the photophysical properties of the conjugate bases-that is, the anions-of PVHBOs. The emission energy of the anion of any group I compound, where the R substituent is either electron-donating or neutral, is situated between those of the neutral enol and keto forms. The emission of the anion of any given group II compound, on the other hand, has a lower energy than both the enol and keto emissions. In this work, the frontier molecular orbitals (i.e., HOMO, LUMO, and LUMO + 1) of a PVHBO localized on either HBO or stilbenoid are impacted by the substituent R and the solvent/additive differently, which leads to the differences in the optical properties of group I and II PVHBOs in both neutral and anion forms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Novel Amorphous Carbons for the Adsorption of Phosphate: Part I. Elucidation of Chemical Structure of N-Metal-Doped Chars

Due to phosphate’s necessity in agriculture and its danger to the environment, the development of adsorbents for its removal has been the subject of intensive research activity. Although the introduction of nitrogen functionality to chars and modification of biochar with metals have proven to change the character of the char structure, making it more active toward nutrients, there is no study regarding the doping of biochar with metals and nitrogen simultaneously for the adsorption of phosphates. This paper is the first of two in which we report the production, characterization, and evaluation of N-metal-doped biochars from cellulose for phosphate removal from liquid effluents. In this part, we describe the production and characterization of N-Ca-, N-Fe-, and N-Mg-doped biochars. The elemental composition and surface area of each of the materials produced is reported. Elemental and surface characterization of the chars are reported with the largest N content appearing at a temperature of 800 °C (12.5 wt %) and a maximum surface area for biochar produced at 900 °C (1314 m2/g). All of the adsorbents were visualized by scanning electron microscope (SEM), confirming that although there are some crystals on the surface of the biochar produced, most of the N, Mg, and Ca are part of the polyaromatic ring structure. Transmission electron microscope (TEM) images clearly show the formation of nanoclusters with the metals in the case of N-Fe and N-Ca biochars. The N-Mg biochars show a uniform distribution of the Mg through the carbon surface. X-ray photoelectron spectroscopy (XPS) studies of the biochars produced with metals and varying nitrogen levels clearly show Mg and Ca peaks shifting their position in the presence of N, suggesting the formation of stable structures between metals and N in the carbon polyaromatic ring system. To elucidate the nature of these structures, we conducted DFT-based calculations on different configurations of the nitrogenated structures. The calculated binding energy shifts were found to closely match the XPS experimental binding energy, confirming the likelihood of these structures in biochar. Finally, based on our experimental and modeling results, we hypothesize that an important fraction of the Mg and Ca is introduced to these biochars at the edges. Another fraction of Mg and Ca is in the form of phthalocyanine-like internal structures. More experimental studies are needed to confirm the formation of these very interesting structures and their potential use as adsorbents or catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A Review of Computational Models for the Flow of Milled Biomass Part I: Discrete-Particle Models

Biomass is a renewable and sustainable energy resource. Current design of biomass handling and feeding equipment leverage both experiments and numerical modeling. This paper reviews the state-of-the-art discrete element methods (DEM) for the flow of milled biomass (Part I), accompanied by a comprehensive review on continuum-based computational models (Part II). The present review on DEM is primarily focused on the features and suitability of various particle shape models for different types of milled biomass because particle shape is the predominant attribute controlling the flow behavior of complex-shaped granular material. The general strengths and weaknesses in the applicability of those models for the milled biomass modeling are summarized. In particular, comments are provided to balance the numerical model capabilities and the computational cost for the development of DEM models. To our best knowledge, this is the first-of-its-kind review on DEM specifically for biomass. Our study indicates that the current DEM models require further development, calibration, and validation based on a deep understanding of biomass particle contact mechanics and experimental data support before they can be reliably used for predictive simulations in handling and feeding systems.

42 ENGINEERING↗
DOE OSTI2020

A Review of Computational Models for the Flow of Milled Biomass Part II: Continuum-Mechanics Models

The design of efficient material-handling systems for milled lignocellulosic biomass is challenging due to their complex particle morphologies and frictional interactions. Computational modeling, including the discrete element method (DEM) and continuum-based finite-element/volume methods, may offer scientific insight and predictive capabilities for the flow of milled biomass in hoppers and feeders. Herein, this article (Part II) presents a review of current state-of-the-art continuum models for the flow of milled biomass, whereas DEM models are reviewed in a companion article (Part I). Advances of numerical methods to solve the global governing equations are discussed first, followed by a comprehensive review of constitutive models for granular materials, including Drucker–Prager, hypoplastic, Cambridge-type, inertial-rheology, and nonlocal granular fluidity models. Specifically, we provide in-depth discussion on the suitability of those models for milled lignocellulosic biomass materials in terms of nonlinear elasticity, dependence of flow strength on pressure, density and shear rate, and compaction (dilation) associated with hardening (softening). Furthermore, our study shows that, despite the recent advances in continuum granular flow modeling, the most suitable constitutive models still need further development to account for material parametrization, multiflow regimes, and multiscale behavior before they can be reliably used to optimize the design and operation of biomass handling systems.

09 BIOMASS FUELS↗
DOE OSTI2021

An Overview of Atmospheric Features Over the Western North Atlantic Ocean and North American East Coast - Part 1: Analysis of Aerosols, Gases, and Wet Deposition Chemistry

The Western North Atlantic Ocean (WNAO) and adjoining East Coast of North America are of great importance for atmospheric research and have been extensively studied for several decades. This broad region exhibits complex meteorological features, diverse cloud types, and a wide range of conditions associated with gas and particulate species that originate from many sources regionally and from other continents. As Part 1 of a 2-part paper series, this work provides a characterization of quantities associated with atmospheric chemistry, including gases, aerosols, and wet deposition, based on satellite observations, ground-based data, model simulations, and reanalysis products. Key results include spatial and seasonal differences in composition along the North American East Coast and over the WNAO associated with varying sources of smoke and dust and meteorological drivers such as temperature, moisture, and precipitation. Spatial and seasonal variations of tropospheric carbon monoxide and ozone highlight different pathways towards accumulation of these species in the troposphere. Spatial distributions of speciated aerosol optical depth and vertical profiles of aerosol mass mixing ratios show a clear seasonal cycle highlighting the influence of both natural and anthropogenic sources in addition to the impact of intercontinental transport on their vertical profiles. Analysis of long-term climate model simulations of aerosol species and satellite observations of carbon monoxide confirm that there has been a significant decline in recent decades among anthropogenic constituents owing to regulatory activities. The results can inform current and future lines of research for the region.

Corral, Andrea↗
DOE OSTI2023

Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection

Abstract Refractory metal-based multi-principal element alloys (MPEAs) are compelling materials for high-temperature (1000–2000 K) structural applications. However, only a minuscule fraction of their vast and heterogeneous compositional design space has been explored, leaving many potentially interesting alloys undiscovered. In this two-part work, a large region of the 11-element Al-Cr-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr design space is computationally explored to identify refractory MPEAs with simultaneously high yield strength or specific yield strength and body-centered cubic (BCC) solid solution stability. In Part I , two case studies illuminate key factors and considerations in the yield strength versus phase stability tradeoff, provide guidelines for narrowing the expansive design space, and identify many candidates predicted to be stronger than refractory MPEAs reported to date, with BCC phase stability. Our findings indicate that medium entropy ternary alloys can outperform alloys with more elements and highlight the importance of exploring regions away from the equiatomic center of composition space.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Reversible parts-per-trillion-level detection of perfluorooctane sulfonic acid in tap water using field-effect transistor sensors

Widespread, persistent and toxic per- and polyfluoroalkyl substances (PFAS) pose a major threat to water systems and human health. Current detection methods are relatively expensive, slow and complex, underscoring the need for more accessible alternatives to meet increasingly stringent PFAS regulations. Here, in this study, we present an ultrasensitive sensing platform for perfluorooctane sulfonic acid detection in tap water with a reporting limit ( ~ 250 parts per quadrillion) lower than the US Environmental Protection Agency’s regulatory standard (4 parts per trillion), using a remote gate field-effect transistor featuring β-cyclodextrin (β-CD)-modified reduced graphene oxide as the sensing membrane. The sensor exhibits excellent selectivity against common inorganic ions, natural organic matter and select organic pollutants in tap water. The reversible and rapid response ( < 2 min) indicates the potential of remote gate field-effect transistor for continuous in-line monitoring. Mechanistic studies using quartz crystal microbalance and molecular dynamics simulations reveal key roles of analyte adsorption and charge properties in sensing performance and offer insights for designing more selective PFAS capture probes.

Wang, Yuqin [University of Chicago, IL (United Sta↗
DOE OSTI2026

Using 2.5D super-resolution to improve flaw detection in metal additive manufacturing parts

Industrial X-ray computed tomography (XCT) enables non-destructive inspection of additively manufactured (AM) parts, but high-resolution scanning requires long acquisition times and significant computational resources, limiting throughput in production environments. Super-resolution techniques can recover high-resolution information from low-resolution scans, but existing methods face a trade-off between 2D approaches that ignore inter-slice information and 3D methods that are computationally prohibitive for practical deployment. To address this trade-off, we propose a 2.5D deep learning-based super-resolution approach that uses seven neighbouring low-resolution slices to super-resolve the centre slice. This work evaluates the method on real XCT scans of steel AM parts, comparing reconstruction quality and flaw detection performance of 2D, 2.5D, and 3D ESRGAN-based super-resolution methods. Results demonstrate that 2.5D super-resolution significantly improves detection of small, process-induced flaws (e.g. porosity) compared to 2D methods, while avoiding the prohibitive computational burden of full 3D approaches. These findings provide initial evidence of 2.5D super-resolution as a practical, deployable solution for improving flaw detection in high-throughput industrial XCT inspection.

X-ray CT↗
DOE OSTI2025

Simulation driven adaptive sampling for neutron-diffraction based strain mapping of additively manufactured parts

Neutron diffraction based strain mapping is a useful technique for measuring residual strains in additively manufactured (AM) metal parts. The measurement is traditionally done by scanning the sample in a point-wise raster pattern to extract the strain at each position. Since the overall scan can span several hours, adaptive sampling approaches using Bayesian optimization based on Gaussian process (BO-GP) regression have been introduced—demonstrating that even with a fraction of the typically made measurements the dominant strain patterns in the sample can be reconstructed. However, the parameters of the BO-GP algorithm have to be carefully chosen for best performance, and the movement time between arbitrary points can offset the time savings from a reduced number of measurement locations. In this paper, we propose algorithms to refine the BO-GP based methods by using simulations of strain patterns in AM parts based on the materials and the process used to print them. We demonstrate that the simulated strain patterns can be used to help choose better parameters for the BO-GP based framework—leading to low reconstruction error for the final strain pattern. Furthermore, we show that the strain mapping experiment can be initialized with a sampling pattern learnt from the simulation data and ordered to reduce movement time, dramatically enabling reduction in the overall time required to run the baseline BO-GP method.

Gaussian process regression↗
DOE OSTI2023

Modification in Applying Appendix D of 40 CFR Part 61 to Heated Solid Radionuclide Materials With High Melting and Boiling Points

Appendix D of Title 40 Part 61 of the US Code of Federal Regulations (CFR) provides a procedure that US Department of Energy (US DOE) facility owners and operators can use to estimate radionuclide emissions to the atmosphere for dose calculations instead of measuring emissions for minor sources under the 40 CFR Part 61, Subpart H, National Emission Standards for Emissions of Radionuclides Other Than Radon From Department of Energy Facilities, regulation. The procedure assumes that any radioactive material heated above 100 °C is completely vaporized and emitted to the atmosphere. In 1991, the US DOE Oak Ridge Reservation (ORR) requested approval to use different release fractions (RFs) for uranium because of its high melting and boiling points. In response to the request, the US Environmental Protection Agency (US EPA) Region IV approved the use of modified RFs for elemental uranium provided no reaction had taken place to alter its chemical form. In 2015, the ORR requested approval to use different RFs for tungsten, again because of its high melting and boiling points. EPA Region IV approved the use of modified RFs for heated radioactive tungsten metal. In accordance with the two precedents set for heating uranium and radioactive tungsten metals, in 2016, the ORR requested approval to use modified RFs in a similar fashion for other radioactive solid metals and compounds with melting and boiling points above 500 °C that might be heated above 100 °C in future research projects and experiments. EPA Region IV again granted approval to use modified RFs for the list of compounds. This note discusses the proposed modified RFs and their development.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Foreword: Special Section on Multiphysics Aspects of Power Electronics Packaging - Power Die, Power Module, and Converter Level - Part 1

Power electronics are increasingly being used to condition electricity for a wide array of applications, such as transportation (on land, air, and water), data centers, radio frequency, directed energy, wind, solar, and grid-tied applications. To increase power density, performance, efficiency, and reliability and reduce cost, innovations and developments are needed in the multiphysics packaging of power electronics at a die, module, and converter level. This includes fundamental research and development related to emerging high-voltage, high-temperature, and high-switching-frequency power electronics; packaging materials; thermal materials and interfaces; fluid-based thermal management technologies; reliability; condition monitoring; and prognostics. To address these important aspects, this Special Section on Multiphysics Aspects of Power Electronics Packaging includes several articles to be published in two parts. More details are given below on the articles included in the first part.

condition monitoring↗
DOE OSTI2020

CERES MODIS Cloud Product Retrievals for Edition 4--Part I: Algorithm Changes

The Edition 2 (Ed2) cloud property retrieval algorithm system was upgraded and applied to the MODerate-resolution Imaging Spectroradiometer (MODIS) data for the Clouds and the Earth's Radiant Energy System (CERES) Edition 4 (Ed4) products. New calibrations for solar channels and the use of the 1.24-μm channel for cloud optical depth (COD) over snow improve the daytime consistency between Terra and Aqua MODIS retrievals. Use of additional spectral channels and revised logic enhanced the cloud-top phase retrieval accuracy. A new ice crystal reflectance model and a CO₂-channel algorithm retrieved higher ice clouds, while a new regional lapse rate technique produced more accurate water cloud heights than in Ed2. Ice cloud base heights are more accurate due to a new cloud thickness parameterization. Overall, CODs increased, especially over the polar (PO) regions. The mean particle sizes increased slightly for water clouds, but more so for ice clouds in the PO areas. New experimental parameters introduced in Ed4 are limited in utility, but will be revised for the next CERES edition. As part of the Ed4 retrieval evaluation, the average properties are compared with those from other algorithms and the differences between individual reference data and matched Ed4 retrievals are explored. Part II of this article provides a comprehensive, objective evaluation of selected parameters. More accurate interpretation of the CERES radiation measurements has resulted from the use of the Ed4 cloud properties.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Surrogate Distributed Radiological Sources—Part II: Aerial Measurement Campaign

In this second part of a multipaper series, we present results from outdoor aerial measurements of surrogate distributed gamma-ray sources. Here we detail the design, manufacture, and testing of 300 individual ~7 mCi Cu-64 sealed sources at the Washington State University (WSU) research reactor and their deployment in various source patterns (each comprising up to 100 point sources) during the aerial measurement campaign. We show the results of two such measurements, in which approximate source shapes and qualitative source intensities can be seen from the count rate versus position plots, even without performing reconstructions. We also detail our efforts in ground-truthing the deployed sources and comparing measured gamma-ray data to model predictions. In particular, we compare measured versus expected count data using the Poisson deviance formalism of Part I to evaluate whether the fielded surrogate point-source arrays “look like” their truly continuous distributed source analogs. More generally, we find that the point-source array technique provides high source placement accuracy, relative ease of quantifying the true source configuration, scalability to source dimensions of ≲100 m, ease of reconfiguration and removal, and relatively low dose to personnel. Finally, we consider potential improvements and generalizations of the point-source array technique for future measurement campaigns.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

High Nitrogen and Phosphorous Acquisition by Belowground Parts of Caulerpa prolifera (Chlorophyta) Contribute to the Species' Rapid Spread in Ria Formosa Lagoon, Southern Portugal

Despite worldwide proliferation of the genus Caulerpa and subsequent effects on benthic communities, little is known about the nutritional physiology of the Caulerpales. Here, we investigated the uptake rates of ammonium, nitrate, amino acids, and phosphate through the fronds and rhizoids + stolon, the internal translocation of nitrogen, and developed a nitrogen budget for the rapidly spreading Caulerpa prolifera in Ria Formosa lagoon, southern Portugal. Caulerpa prolifera acquired nutrients by both aboveground and belowground parts at similar rates, except nitrate, for which fronds showed 2‐fold higher uptake rates. Ammonium was the preferential nitrogen source (81% of the total nitrogen acquisition), and amino acids, which accounted for a significant fraction of total N acquisition (19%), were taken up at faster rates than nitrate. Basipetal translocation of 15 N incorporated as ammonium was nearly 3‐fold higher than acropetal translocation, whereas 15 N translocation as nitrate and amino acids was smaller but equal in either direction. The estimated total nitrogen acquisition by C. prolifera was 689 μmol · m −2 · h −1 , whereas the total nitrogen requirement for growth was 672 μmol · m −2 · h −1 . The uptake of ammonium and amino acids by belowground parts accounted for the larger fraction of the total nitrogen acquisition of C. prolifera and is sufficient to satisfy the species nitrogen requirements for growth. This may be one reason explaining the fast spreading of the seaweed in the bare sediments of Ria Formosa where it does not have any macrophyte competitors and the concentration of nutrients is high.

Alexandre, Ana↗
DOE OSTI2022

Modeling of Supercritical CO2 Shell-and-Tube Heat Exchangers Under Extreme Conditions: Part II: Heat Exchanger Model

Abstract Heat exchangers play a critical role in supercritical CO2 Brayton cycles by providing necessary waste heat recovery. Supercritical CO2 thermal cycles potentially achieve higher energy density and thermal efficiency operating at elevated temperatures and pressures. Accurate and computationally efficient estimation of heat exchanger performance metrics at these conditions is important for the design and optimization of sCO2 systems and thermal cycles. In this paper (Part II), a computationally efficient and accurate numerical model is developed to predict the performance of shell-and-tube heat exchangers (STHXs). Highly accurate correlations reported in Part I of this study are utilized to improve the accuracy of performance predictions, and the concept of volume averaging is used to abstract the geometry and reduce computation time. The numerical model is validated by comparison with computational fluid dynamics (CFD) simulations and provides high accuracy and significantly lower computation time compared to existing numerical models. A preliminary optimization study is conducted and the advantage of using supercritical CO2 as a working fluid for energy systems is demonstrated.

Engineering↗