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At least 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Explosive fragmentation of additively manufactured stainless steel

Properties of fragmentation from an explosively driven 316L stainless steel spherical shell section fabricated by a laser powder bed additive manufacturing process with minimal surface finishing are investigated. This shell is driven by an insensitive high explosive, resulting in high strain rate deformation (>8 × 10 3 s –1 ) and failure of the stainless steel. Photonic Doppler velocimetry measures the expansion rate; dynamic radiography and high-speed imaging capture the fracture behavior of the stainless steel. The fracture response of the additively manufactured stainless steel shell is compared to published experimental results on additively manufactured 316L stainless steel and conventionally manufactured wrought 316L and 304 stainless steel shell fragmentation. Despite preferred crack orientation, suggesting the influence of surface grooves on fracture time, fragment size is identical to that measured in a similar experiment on wrought 304 stainless steel. Further analysis indicates that the 316L additively manufactured stainless steel shell exhibits comparable spall strength and fragmentation toughness to conventionally manufactured stainless steel yet lower failure strain due to surface stress concentrations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Machine learning-based multidomain processing for texture-based image segmentation and analysis

Atomic and molecular resolved atomic force microscopy (AFM) images offer unique insights into materials' properties such as local ordering, molecular orientation, and topological defects, which can be used to pinpoint physical and chemical interactions occurring at the surface. Utilizing machine learning for extracting underlying physical parameters increases the throughput of AFM data processing and eliminates inconsistencies intrinsic to manual image analysis, thus enabling the creation of reliable frameworks for qualitative and quantitative evaluation of experimental data. Here, we present a robust and scalable approach to the segmentation of AFM images based on flexible pre-selected classification criteria. The usage of supervised learning and feature extraction allows us to retain the consideration of specific problem-dependent features (such as types of periodical structures observed in the images and the associated numerical parameters: spacing, orientation, etc.). We highlight the applicability of this approach for the segmentation of molecular resolved AFM images based on the crystal orientation of the observed domains, automated selection of boundaries, and collection of relevant statistics. Finally, we outline a general strategy for machine learning-enabled analysis of nanoscale systems exhibiting periodic order that could be applied to any analytical imaging technique

36 MATERIALS SCIENCE↗
DOE OSTI2020

Probing the Atomic-Scale Structure of Amorphous Aluminum Oxide Grown by Atomic Layer Deposition

Atomic layer deposition (ALD) is a well-established technique for depositing nanoscale coatings with pristine control of film thickness and composition. The trimethylaluminum (TMA) and water (H 2 O) ALD chemistry is inarguably the most widely used and yet to date, we have little information about the atomic-scale structure of the amorphous aluminum oxide (AlO x ) formed by this chemistry. This lack of understanding hinders our ability to establish process-structure-property relationships and ultimately limits technological advancements employing AlOx made via ALD. In this work, we employ synchrotron high-energy X-ray diffraction (HE-XRD) coupled with pair distribution function (PDF) analysis to characterize the atomic structure of amorphous AlO x ALD coatings. We combine ex situ and in operando HE-XRD measurements on ALD AlO x and fit these experimental data using stochastic structural modeling to reveal variations in the Al-O bond length, Al and O coordination environment, and extent of Al vacancies as a function of growth conditions. In particular, the local atomic structure of ALD AlO x is found to change with the substrate and number of ALD cycles. The observed trends are consistent with the formation of bulk Al 2 O 3 surrounded by an O-rich surface layer. We deconvolute these data to reveal atomic-scale structural information for both the bulk and surface phases. Overall, this work demonstrates the usefulness of HE-XRD and PDF analysis in improving our understanding of the structure of amorphous ALD thin films and provides a pathway to evaluate how process changes impact the structure and properties of ALD films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

XANES reflects coordination change and underlying surface disorder of zinc adsorbed to silica

In this work, zinc K -edge X-ray absorption near-edge structure (XANES) spectroscopy of Zn adsorbed to silica and Zn-bearing minerals, salts and solutions was conducted to explore how XANES spectra reflect coordination environment and disorder in the surface to which a metal ion is sorbed. Specifically, XANES spectra for five distinct Zn adsorption complexes (Zn ads ) on quartz and amorphous silica [SiO 2(am) ] are presented from the Zn–water–silica surface system: outer-sphere octahedral Zn ads on quartz, inner-sphere octahedral Zn ads on quartz, inner-sphere tetrahedral Zn ads on quartz, inner-sphere octahedral Zn ads on SiO 2(am) and inner-sphere tetrahedral Zn ads on SiO 2(am) . XANES spectral analysis of these complexes on quartz versus SiO 2(am) reveals that normalized peak absorbance and K -edge energy position generally decrease with increasing surface disorder and decreasing Zn–O coordination. On quartz, the absorption-edge energy of Zn ads ranges from 9663.0 to 9664.1 eV for samples dominated by tetrahedrally versus octahedrally coordinated species, respectively. On SiO 2(am) , the absorption-edge energy of Zn ads ranges from 9662.3 to 9663.4 eV for samples dominated by tetrahedrally versus octahedrally coordinated species, respectively. On both silica substrates, octahedral Zn ads presents a single K -edge peak feature, whereas tetrahedral Zn ads presents two absorbance features. The energy space between the two absorbance peak features of the XANES K -edge of tetrahedral Zn ads is 2.4 eV for Zn on quartz and 3.2 eV for Zn on SiO 2(am) . Linear combination fitting of samples with a mixture of Zn ads complex types demonstrates that the XANES spectra of octahedral and tetrahedral Zn ads on silica are distinct enough for quantitative identification. These results suggest caution when deciphering Zn speciation in natural samples via linear combination approaches using a single Zn ads standard to represent sorption on a particular mineral surface. Correlation between XANES spectral features and prior extended X-ray absorption fine structure (EXAFS) derived coordination environments for these Zn ads on silica samples provides insight into Zn speciation in natural systems with XANES compatible Zn concentrations too low for EXAFS analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Intensification of Hurricane Sally (2020) over the Mississippi River Plume

Abstract Tropical Cyclone (TC) Sally formed on 11 September 2020, traveled through the Gulf of Mexico (GMX), and intensified rapidly before making landfall on the Alabama coast as a devastating category-2 TC with extensive coastal and inland flooding. In this study, using a combination of observations and idealized numerical model experiments, we demonstrate that the Mississippi River plume played a key role in the intensification of Sally near the northern Gulf Coast. As the storm intensified and its translation slowed before landfall, sea surface cooling was reduced along its track, coincident with a pronounced increase in SSS. Further analysis reveals that TC Sally encountered a warm Loop Current eddy in the northern GMX close to the Mississippi River plume. Besides deepening the thermocline, the eddy advected low-salinity Mississippi River plume water into the storm’s path. This resulted in the development of strong upper-ocean salinity stratification, with a shallow layer of freshwater lying above a deep, warm “barrier layer.” Consequently, TC-induced mixing and the associated sea surface cooling were reduced, aiding Sally’s intensification. These results suggest that the Mississippi River plume and freshwater advection by the Loop Current eddies can play an important role in TC intensification near the U.S. Gulf Coast.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Numerical analysis of coalescence-induced bubble departure for enhanced boiling heat transfer

Boiling heat transfer plays a crucial role in a wide range of applications, such as power generation, refrigeration, electronics cooling, and pharmaceutics. Among the various factors that influence boiling heat transfer, the dynamics of vapor bubble nucleation, growth, and departure from the heated surface stand out as particularly important. An emerging phenomenon that can promote the departure of bubbles smaller than the Fritz diameter is coalescence-induced departure. If the dynamics of this process are fully understood, then surfaces can be engineered to promote faster bubble departure and substantially increase the performance of boiling heat transfer. Further, this work expands on published results by presenting a detailed numerical analysis of bubble coalescence and departure for a range of initial bubble diameters and size ratios between coalescing bubbles. Analysis of the results is focused on explaining how the release of surface energy and bubble surface dynamics lead to bubble departure, as well as fundamentally distinguishing capillary–inertial jumping and buoyant–inertial departure mechanisms across different bubble sizes and size ratios. The results show that both the initial sizes of the coalescing bubbles and the ratio between their sizes can determine whether the merged bubble will leave the surface through capillary–inertial jumping or buoyant departure. Below a certain bubble size, the release of surface energy by the merger is not sufficient to propel the merged bubble from the surface.

42 ENGINEERING↗
DOE OSTI2024

A Case Study Investigating the Low Summertime CAPE Behavior in the Global Forecast System

Convective available potential energy (CAPE) is an important index for storm forecasting. Recent versions (v15.2 and v16) of the Global Forecast System (GFS) predict lower values of CAPE during summertime in the continental United States than analysis and observation. We conducted an evaluation of the GFS in simulating summertime CAPE using an example from the Unified Forecast System Case Study collection to investigate the factors that lead to the low CAPE bias in GFS. Specifically, we investigated the surface energy budget, soil properties, and near-surface and upper-level meteorological fields. Results show that the GFS simulates smaller surface latent heat flux and larger surface sensible heat flux than the observations. This can be attributed to the slightly drier-than-observed soil moisture in the GFS that comes from an offline global land data assimilation system. The lower simulated CAPE in GFS v16 is related to the early drop of surface net radiation with excessive boundary layer cloud after midday when compared with GFS v15.2. A moisture-budget analysis indicates that errors in the large-scale advection of water vapor does not contribute to the dry bias in the GFS at low levels. Common Community Physics Package single-column model (SCM) experiments suggest that with realistic initial vertical profiles, SCM simulations generate a larger CAPE than runs with GFS IC. SCM runs with an active LSM tend to produce smaller CAPE than that with prescribed surface fluxes. Note that the findings are only applicable to this case study. Including more warm-season cases would enhance the generalizability of our findings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

rSHUD v2.0: advancing the Simulator for Hydrologic Unstructured Domains and unstructured hydrological modeling in the R environment

Abstract. Hydrological modeling is a crucial component in hydrology research, particularly for projecting future scenarios. However, achieving reproducibility and automation in distributed hydrological modeling research for modeling, simulation, and analysis is challenging. This paper introduces rSHUD v2.0, an innovative, open-source toolkit developed in the R environment to enhance the deployment and analysis of the Simulator for Hydrologic Unstructured Domains (SHUD). The SHUD is an integrated surface–subsurface hydrological model that employs a finite-volume method to simulate hydrological processes at various scales. The rSHUD toolkit includes pre- and post-processing tools, facilitating reproducibility and automation in hydrological modeling. The utility of rSHUD is demonstrated through case studies of the Shale Hills Critical Zone Observatory in the USA and the Waerma watershed in China. The rSHUD toolkit's ability to quickly and automatically deploy models while ensuring reproducibility has facilitated the implementation of the Global Hydrological Data Cloud (https://ghdc.ac.cn, last access: 1 September 2023), a platform for automatic data processing and model deployment. This work represents a significant advancement in hydrological modeling, with implications for future scenario projections and spatial analysis.

Shu, Lele (ORCID:0000000269034466)↗
DOE OSTI2022

Controlling melt flow by nanoparticles to eliminate surface wave induced surface fluctuation

The high surface roughness is one of the major challenges encountered in laser metal additive manufacturing (AM) processes, which is closely related to the melt flow behavior. However, how to control the melt flow in laser metal AM processes to improve surface finish is unknown. Here we reveal the effects of nanoparticles on melt flow behavior at every location of melt pool during laser metal AM process for the first time using Al6061 + TiC nanoparticles system and achieve significant improvement of surface finish by using TiC nanoparticles to control the melt flow and damp the surface wave. Based on the in-situ x-ray imaging observation, the surface wave is fully damped after adding TiC nanoparticles, compared with only 56% damping without nanoparticles during LPBF of Al6061. Our in-depth in-situ x-ray imaging analysis and viscosity measurement enable us to identify that nanoparticle-induced increase of viscosity causes the fully damping of the surface wave by (1) increasing the internal fluid friction for more efficient wave amplitude reduction, (2) controlling the melt flow to increase the surface wave number, (3) controlling the melt flow to increase the wave damping time. Furthermore, we also quantified the relative contributions of increasing fluid friction, increasing wave number, and increasing damping time to wave damping, which account for 61%, 25%, and 14%, respectively. Furthermore, our research provides the mechanisms and potential method to address the surface finish challenge in laser metal AM processes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Surface parameters and bedrock properties covary across a mountainous watershed: Insights from machine learning and geophysics

Bedrock property quantification is critical for predicting the hydrological response of watersheds to climate disturbances. Estimating bedrock hydraulic properties over watershed scales is inherently difficult, particularly in fracture-dominated regions. Our analysis tests the covariability of above- and belowground features on a watershed scale, by linking borehole geophysical data, near-surface geophysics, and remote sensing data. We use machine learning to quantify the relationships between bedrock geophysical/hydrological properties and geomorphological/vegetation indices and show that machine learning relationships can estimate most of their covariability. Although we can predict the electrical resistivity variation across the watershed, regions of lower variability in the input parameters are shown to provide better estimates, indicating a limitation of commonly applied geomorphological models. Our results emphasize that such an integrated approach can be used to derive detailed bedrock characteristics, allowing for identification of small-scale variations across an entire watershed that may be critical to assess the impact of disturbances on hydrological systems.

58 GEOSCIENCES↗
DOE OSTI2023

Development of HELIOS/BIPR/PARCS/MCNP6 Computation Route for WWER RPV Neutron Fluence Analysis and Validation Against Ex-Vessel Detector Measurement Data

Here, a computational route was developed for precise calculation of fast neutron fluence on a WWER-type reactor pressure vessel (RPV). The method is based on the transfer of neutronics data from HELIOS-2 lattice calculations and nodal diffusion neutronics data (power, density, and temperature) from BIPR7.1 and PARCS 3.36/PATHS core calculations into a three-dimensional (pinwise axially distributed) fixed neutron source for modeling of transport of fast neutrons from the reactor core to the outer surface of the RPV using MCNP6.2. Validation of the proposed computational method was carried out based on comparative analysis of MCNP6.2-predicted and neutron dosimetry–measured reaction rates [ 54 Fe(n,p) 54 Мn, 93 Nb(n,n') 93 mNb, and 58 Ni(n,р) 58 Со] on the outer surface of the Armenian Nuclear Power Plant (ANPP) Unit 2 RPV. Validation revealed that the MCNP6.2-predicted fast neutron fluence results are very sensitive to the ENDF-B neutron data. Particularly, MCNP6.2 with ENDF/B-VIII.0 significantly underpredicts (20% to 30%) fast neutron fluence while using ENDF/B-VII.1 data overpredicts it. Adding revised beta-released evaluations of 54 Fe, 56 Fe, 57 Fe, and 16 O from the International Nuclear Data Evaluation Network (INDEN) to ENDF/B-VIII.0 allows one to obtain reasonable agreement with measurement results for all types of measured reaction rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Effect of Surface Ionic Screening on Polarization Reversal and Phase Diagrams in Thin Antiferroelectric Films for Information and Energy Storage

Emergent behaviors in antiferroelectric thin films due to a coupling between surface electrochemistry and intrinsic polar instabilities are explored within the framework of the modified 2-4-6 Landau-Ginzburg-Devonshire (LGD) thermodynamic approach. By using phenomenological parameters of the LGD potential for a bulk antiferroelectric and a Stephenson-Highland (SH) approach, we study the role of surface ions with a charge density proportional to the relative partial oxygen pressure on the dipole states and their reversal mechanisms in antiferroelectric thin films. The combined LGDSH approach allows the boundaries of antiferroelectric, ferroelectriclike antiferroionic, and electretlike paraelectric states as a function of temperature, oxygen pressure, surface-ion formation energy and concentration, and film thickness to be delineated. This approach also allows the characterization of the polar and antipolar orderings dependence on the voltage applied to the antiferroelectric film, as well as the analysis of their static and dynamic hysteresis loops. Furthermore, the applications of the antiferroelectric films covered with a surface-ion layer for energy and information storage are explored and discussed.

25 ENERGY STORAGE↗
DOE OSTI2021

Comparison of Heterogeneous Hydroformylation of Ethylene and Propylene over RhCo 3 /MCM-41 Catalysts

The reaction mechanisms of heterogenous hydroformylation of ethylene and propylene were compared at 413-453 K using RhCo 3 /MCM-41 as catalysts. The reaction rates of propylene for both hydroformylation and the undesired side reaction of hydrogenation were found to be about one order of magnitude lower than those for ethylene in flow reactor studies. The difference in the kinetic behavior between ethylene and propylene was investigated by measuring the reaction orders and apparent activation energies, and these macro-kinetic observables were analyzed using the degree of rate control (DRC) method. In situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) experiments were performed to characterize the surface intermediates formed during the reactions. When the reactant was changed from ethylene to propylene, the IR peak corresponding to adsorbed CO exhibited a significant increase, while the IR peaks of alkyl group decreased in magnitude. Combined with the DRIFTS results, DRC analysis indicates that the first step of olefin hydroformylation, the formation of an alkyl group on the catalyst surface, plays a key role in the difference between ethylene and propylene. This step is kinetically non-relevant when ethylene is the reactant, but it is one of the rate-controlling steps for propylene. Furthermore, the low concentration of the adsorbed propyl group, which is a common intermediate shared by both hydroformylation and hydrogenation of propylene, decreases the rates of both reaction pathways as compared to ethylene.

10 SYNTHETIC FUELS↗
DOE OSTI2020

Design and Evaluation of a Tethered, Open Port Sampling Interface for Liquid Extraction-Mass Spectrometry Chemical Analysis

Presented in this work is a tethered, liquid-extraction-sampling interface designed for the mass spectrometric surface sampling/analysis of 3D objects. The tethered, open port sampling interface (TOPSI) incorporates a vacuum line between the sampling probe and ionization source, which enables the ability for an extended, tethered sample transfer line. Herein, several designs of the hand-held TOPSI are presented and evaluated on the basis of the analytical metrics of analyte transport time, peak width, and analyte sensitivity. The best analytical metrics were obtained with capillary flow resistances arranged in a particular order and the vacuum region set at 6.2 kPa. This TOPSI design incorporated a transfer capillary 1 m in length, while retaining a fast analyte transport time (12 s), short signal peak width (5 s baseline-to-baseline), and high analyte signal at 90% of that obtained with a regular open port sampling interface (OPSI). The hand-held TOPSI was demonstrated for the characterization of extracted small molecules and metabolites from the surface of mint and rosemary leaves.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Numerical Analysis of Time Resolved Photoluminescence for Alumina/Cd(Se,Te) Double Heterostructures

Al2O3 has demonstrated excellent Cd(Se,Te) surface passivation. In this work, recombination mechanisms were investigated by comparing simulations of time resolved photoluminescence (TRPL) to PL decay data (320 ns effective lifetime) for Al2O3 /Cd(Se,Te)/Al2O3 double heterostructures. Models were employed to investigate the effects of bulk and surface recombination, electric fields, mobility, and doping by simulating intensity-dependent single- (1PE) and two-photon excitation (2PE) TRPL. 2PE simulations replicate decay behavior while 1PE simulations require attention to charge redistribution. Various coupled mechanisms cannot be distinguished from PL decay data alone. Complementary measurements are required to constrain the model parameters and isolate mechanisms.

CdTe↗
DOE OSTI2025

Confocal Raman Microscopy for Measuring In Situ Temperature-Dependent Structural Changes in Poly(Ethylene Oxide) Thin Films

Crystallization from the melt is a critical process governing the properties of semi-crystalline polymeric materials. While structural analyses of melting and crystallization transitions in bulk polymers have been widely reported, in contrast, those in thin polymer films on solid supports have been underexplored. Herein, in situ Raman microscopy and self-modeling curve resolution (SMCR) analysis are applied to investigate the temperature-dependent structural changes in poly(ethylene oxide) (PEO) films during melting and crystallization phase transitions. By resolving complex overlapping sets of spectra, SMCR analysis reveals that the thermal transitions of 50 µm thick PEO films comprise two structural phases: an ordered crystalline phase and a disordered amorphous phase. The ordered structure of the crystalline PEO film entirely disappears as the polymer is heated; conversely, the disordered structure of the amorphous PEO film reverts to the ordered structure as the polymer is cooled. Broadening of the Raman bands was observed in PEO films above the melting temperature (67 °C), while sharpening of bands was observed below the crystallization temperature (45 °C). The temperatures at which these spectral changes occurred were in good agreement with differential scanning calorimetry (DSC) measurements, especially during the melting transition. The results illustrate that in situ Raman microscopy coupled with SMCR analysis is a powerful approach for unraveling complex structural changes in thin polymer films during melting and crystallization processes. Furthermore, we show that confocal Raman microscopy opens opportunities to apply the methodology to interrogate the structural features of PEO or other surface-supported polymer films as thin as 2 µm, a thickness regime beyond the reach of conventional thermal analysis techniques.

Koh, Miharu [Department of Chemistry, University o↗