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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 OSTI2018

Pore structure refinement of cement paste incorporating nanosilica: Study with dual beam scanning electron microscopy/focused ion beam (SEM/FIB)

Highlights: • The modifying effects of nanosilica on pore structure of cement-based composites are investigated. • Dual beam SEM/FIB is implemented to create the 3D pore structure model and calculate porosity and pore size distribution. • The porosity and pore diameter are found to decrease with the inclusion of nanosilica. - Abstract: Pozzolanic materials, micro- and nano-, have been found to improve the durability properties of cement-based materials by refining their pore structure. As a relatively newer material, the modifying effects of nanosilica on pore structure are still inconclusive in the literature. In this study, this was characterized by implementing dual beam SEM/FIB, which can generate 3D models of porous materials for quantitative analysis. The sample is milled by focused ion beam layer-by-layer, and each surface layer is 2D imaged via scanning electron microscopy. Three types of pores – large capillary pore, medium capillary pore and gel pore – can be observed. A 3D pore structure model is then reconstructed from 1000 of these 2D images, from which porosity and pore size distribution can be calculated. Cement pastes incorporating nanosilica and silica fume were compared. The porosity and pore diameter were found to decrease with the inclusion of nanosilica. Furthermore, reduction in capillary pores and subsequent increase in gel pores were also observed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Rapid grain refinement and compositional homogenization in a cast binary Cu50Ni alloy achieved by friction stir processing

Friction stir processing (FSP) has been increasingly adopted for joining and processing materials in automotive, aerospace and industrial construction. During FSP a dynamic competition between high-speed shear deformation and deformation-induced heating brings about a complex competition between multiple dynamic microstructural evolution mechanisms making it difficult to predict the microstructural evolution pathway. Hence, improved understanding of microstructural evolution mechanisms during FSP can be beneficial for continued growth in the adoption of FSP for demanding applications of future. Towards this goal, this study uses a model binary Cu – 50 at.% Ni alloy to clarify the effect of single and double pass FSP on the microstructural evolution of a coarse grained and compositionally heterogeneous cast microstructure. High energy synchrotron X-ray diffraction, electron backscatter diffraction, and nanoindentation are used to clarify the microstructural evolution due to FSP. The process of compositional homogenization of as-cast segregations is studied by energy dispersive spectroscopy and atom probe tomography. Our results show that a single fast FSP pass at 30 mm.s -1 produces a 100 µm deep layer of submicrometric and hall-petch hardened CuNi grains. The initial cast compositional heterogeneities in a micrometric scale is rapidly transformed to nano-sized domains, mainly confined at grain boundaries. Double pass FSP increases the penetration depth of the processed layer and leads to a 2.9 times grain growth relative to single pass FSP. Grain fragmentation, discontinuous dynamic recrystallization, grain growth, and twinning mechanisms are discussed. In conclusion, these results highlight the value of FSP for ultrafast grain refinement and compositional homogenization of cast alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2017

On the kinetics of transgranular particle embrittlement during simulated carburizing in steel containing grain-refining additions of aluminum and niobium plus aluminum

Here, the kinetics of toughness degradation resulting from transgranular particle embrittlement are evaluated as a function of composition and processing history for simulated carburizing operations in air-melt steel containing grain-refining additions of aluminum and aluminum plus niobium. The kinetics of particle embrittlement are inherently linked to the ripening of AlN precipitates after extended austenitization in steel containing carbon contents representative of both the case and core of a carburized component. Embrittlement in steel containing AlN occurs with an activation energy similar to the value for aluminum diffusion in austenite, although an AlN volume fraction effect on the embrittlement kinetics is manifested as decreases in activation energy with decreases in the [Al]/[N] ratio of steel. In contrast, the presence of niobium substantially retards the kinetics of particle embrittlement in steel containing 120–200 ppm N. Observations of AlN precipitates coated with Nb(C,N) indicate that the decreases in embrittlement kinetics are related to a reduction in the potential for AlN ripening during austenitization.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Measuring Success: A Refined Methodology for Estimating Long-term Continuous Improvement

Successful resource management systems require current and detailed feedback on operational and corporate-level performance. As corporate accountability concerns intensify, the precision and reliability of these performance metrics have become crucial. Traditional savings estimation methods can be difficult to understand, particularly linear regression, and can provide varying results. This paper reviews common efficiency metrics and highlights underlying mathematical inconsistencies when estimating total and percent savings with current methods. A refined approach to calculating long-term utility savings is proposed that simplifies current methodologies utilizing ratios to define an adjusted baseline, allowing for consistent and fair aggregation of results across multiple scales from resources to corporate performance. A simplified example demonstrates how the proposed methodology improves upon existing methods, especially in intermediate years. This paper’s major contributions are the simplified approach for converting modeled utility usage into estimated savings and the consistent roll-up methodology enabling more comparable, aggregable, and actionable results across scales.

Price, Chris [ORNL] (ORCID:0000000202007906)↗
DOE OSTI2023

Toward accurate measurement of electromagnetic field by retrieving and refining the center position of non-uniform diffraction disks in Lorentz 4D-STEM

Recent advancement in scanning transmission electron microscopy (STEM) allows the use of 4D-STEM, a technique that captures an electron diffraction pattern at each scan point in STEM, to measure electrostatic and magnetic potential and field in materials. However, accurate measurement, separation of the magnetic and electric signals, and removal of artifacts remain challenging, especially in the presence of complex non-uniform diffraction contrast within the disks. In this work, based on dynamic simulations of 4D-STEM patterns built upon superstructures consisting of millions of atoms to account for different sample thickness and edge geometries, we show how the shape and intensity distribution of the central disk are affected by multiple scattering. We propose a robust refinement procedure through iteration of the spin-sensitive peak position of the disk-center in the circular Hough transform filtered images from experimental Lorentz 4D-STEM dataset after minimizing the possible artifacts, such as those due to the change of thickness, dynamic scattering, and scanning process. We verify that caution must be taken as in practice the rigid-disk-shift model used to reconstruct induction maps can easily break down due to disk-protrusion when there exists a nonconstant phase gradient or thickness within the width of the probe. Through quantitative analysis and comparing experiment with calculation the effect of the non-spin-related intensity distribution inside the disk as well as that causes the disk shift due to the intensity-protrusion can be removed, and high-quality magnetic field mapping is possible.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Evaluating Retention Index Score Assumptions to Refine GC–MS Metabolite Identification

As metabolomics grows into a high-throughput and high demand research field, current metrics for the identification of small molecules in gas chromatography–mass spectrometry (GC–MS) still require manual verification. Though steps have been taken to improve scoring metrics by combining spectral similarity (SS) and retention index (RI), the problem persists. A large body of literature has analyzed and refined SS scores, but few studies have explicitly studied improvements to RI scores. Here, in this study, we examined whether uninvestigated assumptions of the RI score are valid and propose ways to improve them. Query RIs were matched to library RI with a generous window of ±35 to avoid unintentional removal of valid compound identifications. Each match was manually verified as a true positive (TP), true negative, or unknown. Metabolites with at least 30 TP identifications were included in downstream analyses, resulting in a total of 87 metabolites from samples of varying complexity and type (e.g., amino acid mixtures, human urine, fungal species, and so on.). Our results showed that the RI score assumptions of normality, consistent variance across metabolites, and a mean error centered at 0 are often violated. We demonstrated through a cross-validation analysis that modifying these underlying assumptions according to empirical metabolite-specific distributions improved the TP and negative rankings. Further, we statistically determined the minimum number of samples required to estimate distributional parameters for scoring metrics. Overall, this work proposes a robust statistical pipeline to reduce the time bottleneck of metabolite identification by improving RI scores and thus minimize the effort to complete manual verification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Multiplexed Post-Experimental Monoisotopic Mass Refinement ( m PE-MMR) to Increase Sensitivity and Accuracy in Peptide Identifications from Tandem Mass Spectra of Cofragmentation

Mass spectrometry (MS)-based proteomics, which uses high-resolution hybrid mass spectrometers such as the quadrupole-orbitrap mass spectrometer, can yield tens of thousands of tandem mass (MS/MS) spectra of high resolution during a routine bottom-up experiment. Despite being a fundamental and key step in MS-based proteomics, the accurate determination and assignment of precursor monoisotopic masses to the MS/MS spectra remains difficult. The difficulties stem from imperfect isotopic envelopes of precursor ions, inaccurate charge states for precursor ions, and cofragmentation. We describe a composite method of utilizing MS data to assign accurate monoisotopic masses to MS/MS spectra, including those subject to cofragmentation. The method, “multiplexed post-experiment monoisotopic mass refinement” (mPE-MMR), consists of the following: multiplexing of precursor masses to assign multiple monoisotopic masses of cofragmented peptides to the corresponding multiplexed MS/MS spectra, multiplexing of charge states to assign correct charges to the precursor ions of MS/ MS spectra with no charge information, and mass correction for inaccurate monoisotopic peak picking. When combined with MS-GF+, a database search algorithm based on fragment mass difference, mPE-MMR effectively increases both sensitivity and accuracy in peptide identification from complex high-throughput proteomics data compared to conventional methods.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2025

Determination of Site Occupancy in the M–Pd–Zn (M = Cu, Ag, and Au) γ-Brass Phase by CALculation of PHAse Diagrams Modeling and Rietveld Refinement

The Pd–Zn γ-brass phase provides exciting opportunities for synthesizing site-isolated catalysts with precisely controlled Pd active site ensembles. Introducing a third metallic element into the γ-brass lattice further perturbs the catalytic active site ensembles. Here, in this work, we introduce coinage metallic elements M (M = Cu, Ag, and Au) into the Pd–Zn γ-brass phase and investigate the site occupation factors of each element in the γ-brass lattice. The CALculation of PHAse Diagrams (CALPHAD) modeling approach supported by energetics predicted by the density functional theory and X-ray and neutron diffraction with Rietveld refinement were used to identify the SOF on each Wyckoff site for various M amounts alloyed into the Pd–Zn γ-brass phase. The present analysis unveils the strong preference for Pd occupying the outer tetrahedral (OT) site in the γ-brass lattice, while the coinage metallic elements tend to substitute for Zn on the octahedral (OH) site. The determination of site occupancy in the bulk M–Pd–Zn γ-brass phase provides opportunities to investigate and tailor potential catalytically active site ensembles in the γ-brass phase materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior

Lipid membranes are central to cellular life. Complementing experiments, computational modeling has been essential in unraveling complex lipid-biomolecule interactions, crucial in both academia and industry. The Martini model, a coarse-grained force field for efficient molecular dynamics simulations, is widely used to study membrane phenomena but has faced limitations, particularly in capturing realistic lipid phase behavior. Here, we present refined Martini 3 lipid models with a mapping scheme that distinguishes lipid tails that differ by just two carbon atoms, enhancing the structural resolution and thermodynamic accuracy of model membrane systems including ternary mixtures. The expanded Martini lipid library includes thousands of models, enabling simulations of complex and biologically relevant systems. These advancements establish Martini as a robust platform for lipid-based simulations across diverse fields.

Lipids↗
DOE OSTI2026

Convective Biases in the US DOE Global Storm‐Resolving Model: Insights From Regionally Refined Simulations During the CACTI Campaign

Accurately simulating convective processes in complex terrain remains a critical challenge for global storm-resolving models (GSRMs). This study systematically evaluates moist convective biases in the Regionally Refined Mesh configuration of the U.S. Department of Energy Simple Cloud-Resolving E3SM Atmosphere Model (RRM-SCREAM) using comprehensive observations and large-eddy simulations from the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) campaign in the mountainous area of central Argentina. Comparisons of simulations with high-resolution observations and reanalysis data indicate that RRM-SCREAM effectively captures large-scale meteorological patterns, including regional atmospheric gradients and diurnal variability. However, RRM-SCREAM disproportionately produces smaller precipitation clusters referred to as “popcorn convection,” and exaggerated rainfall intensities compared to observations and reference models. Detailed examination of a representative orographic shallow-to-deep convective transition case shows that RRM-SCREAM delays initial shallow convection growth due to lower-tropospheric dryness and sustained convective inhibition, but once triggered, deep convection becomes overly vigorous with excessively strong vertical velocities and elevated cloud ice content, linked to a thermodynamic structure characterized by suppressed low-level moistening and excessive upper-level moisture retention. Our results highlight specific deficiencies in the model representation of convective vertical velocity, cloud microphysical processes, and convective precipitation organization within RRM-SCREAM. Addressing these biases is essential for improving the predictions of convective clouds and precipitation in the global high-resolution atmospheric models.

Su, Tianning [Lawrence Livermore National Laborato↗
DOE OSTI2015

Refining the phylum Chlorobi by resolving the phylogeny and metabolic potential of the representative of a deeply branching, uncultivated lineage

Recent studies have expanded the phylum Chlorobi, demonstrating that the green sulfur bacteria (GSB), the original cultured representatives of the phylum, are a part of a larger lineage whose members have more diverse metabolic capabilities that overlap with members of the phylum Bacteroidetes. The 16S rRNA gene of an uncultivated clone, OPB56, distantly related to the phyla Chlorobi and Bacteroidetes, was recovered from Obsidian Pool in Yellowstone National Park; however, the detailed phylogeny and function of OPB56 and related clones have remained unknown. Culturing of thermophilic bacterial consortia from compost by adaptation to grow on ionic-liquid pretreated switchgrass provided a consortium in which one of the most abundant members, NICIL-2, clustered with OPB56-related clones. Phylogenetic analysis using the full-length 16S rRNA gene from NICIL-2 demonstrated that it was part of a monophyletic clade, referred to as OPB56, distinct from the Bacteroidetes and Chlorobi. A near complete draft genome ( > 95% complete) was recovered from metagenomic data from the culture adapted to grow on ionic-liquid pretreated switchgrass using an automated binning algorithm, and this genome was used for marker gene-based phylogenetic analysis and metabolic reconstruction. Six additional genomes related to NICIL-2 were reconstructed from metagenomic data sets obtained from thermal springs at Yellowstone National Park and Nevada Great Boiling Spring. In contrast to the 16S rRNA gene phylogenetic analysis, protein phylogenetic analysis was most consistent with the clustering of the Chlorobea, Ignavibacteria and OPB56 into a single phylum level clade. Metabolic reconstruction of NICIL-2 demonstrated a close linkage with the class Ignavibacteria and the family Rhodothermaceae, a deeply branching Bacteroidetes lineage. The combined phylogenetic and functional analysis of the NICIL-2 genome has refined the membership in the phylum Chlorobi and emphasized the close evolutionary and metabolic relationship between the phyla Chlorobi and the Bacteroidetes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Grain refinement in titanium prevents low temperature oxygen embrittlement

Interstitial oxygen embrittles titanium, particularly at cryogenic temperatures, which necessitates a stringent control of oxygen content in fabricating titanium and its alloys. Here, we propose a structural strategy, via grain refinement, to alleviate this problem. Compared to a coarse-grained counterpart that is extremely brittle at 77 K, the uniform elongation of an ultrafine-grained (UFG) microstructure (grain size ~ 2.0 µm) in Ti-0.3wt.%O is successfully increased by an order of magnitude, maintaining an ultrahigh yield strength inherent to the UFG microstructure. This unique strength-ductility synergy in UFG Ti-0.3wt.%O is achieved via the combined effects of diluted grain boundary segregation of oxygen that helps to improve the grain boundary cohesive energy and enhanced dislocation activities that contribute to the excellent strain hardening ability. The present strategy will not only boost the potential applications of high strength Ti-O alloys at low temperatures, but can also be applied to other alloy systems, where interstitial solution hardening results into an undesirable loss of ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Refining the aggregate exposure pathway

The elements of the aggregate exposure pathway have been refined to better facilitate organization, integration, and dissemination of exposure data.

Tan, Yu-Mei↗
DOE OSTI2023

Refining the thermochemical properties of CF, SiF, and their cations by combining photoelectron spectroscopy, quantum chemical calculations, and the Active Thermochemical Tables approach

Fluorinated species have a pivotal role in semiconductor material chemistry and some of them have been detected beyond the Earth's atmosphere. Achieving good energy accuracy on fluorinated species using quantum chemical calculations has long been a challenge. In addition, obtaining direct experimental thermochemical quantities has also proved difficult. Here, we report the threshold photoelectron and photoion yield spectra of SiF and CF radicals generated with a fluorine reactor. The spectra were analysed with the support of ab initio calculations, resulting in new experimental values for the adiabatic ionisation energies of both CF (9.128 ± 0.006 eV) and SiF (7.379 ± 0.009 eV). Using these values, the underlying thermochemical network of Active Thermochemical Tables was updated, providing further refined enthalpies of formation and dissociation energies of CF, SiF, and their cationic counterparts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Structure refinement and dielectric relaxation of M-type Ba, Sr, Ba-Sr, and Ba-Pb hexaferrites

M-type hexaferrites with compositions BaFe{sub 12}O{sub 19} (BFO), SrFe{sub 12}O{sub 19} (SFO), Ba{sub 0.5}Sr{sub 0.5}Fe{sub 12}O{sub 19} (BSFO), and Ba{sub 0.5}Pb{sub 0.5}Fe{sub 12}O{sub 19} (BPFO) were synthesized by commercial solid state reaction method. The Rietveld refinement of x-ray powder diffraction revealed a single hexagonal phase with space group P6{sub 3}/mmc for BFO, SFO, and BSFO samples, whereas BPFO sample contains hematite ({alpha}-Fe{sub 2}O{sub 3}) phase with space group R3c along with the M-type main phase. All the samples show dispersion in dielectric constant ({epsilon} Prime ) and dielectric loss (tan {delta}) values with frequency. The values of {epsilon} Prime and tan {delta} increase with increase in temperature due to increase in the number of charge carriers and their mobilities, which are thermally activated. The reciprocal temperature dependence of conductivity ({sigma}{sub ac}) and the most probable relaxation time ({tau}{sub M Double-Prime }) satisfies the Arrhenius relation. A perfect overlapping of the normalized plots of modulus isotherms on a single 'super curve' for all the studied temperatures reveals a temperature independence of dynamic processes involved in conduction and for relaxation. Further, the complex plots of M{sup *} (M Double-Prime vs M Prime ) indicate that dc conductivity dominates in the region below the M Double-Prime {sub max} point. Above M Double-Prime {sub max}, the variations follow Jonscher power law ({sigma} = A{omega}{sup s}) implying that ac conductivity is dominating in this region. Among the prepared samples, SFO hexaferrite has lowest values of {sigma}{sub ac}, {epsilon} Prime , and tan {delta} making it suitable for use in microwave devices.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Crystal structure of 0.96(Na 0.5 Bi 0.5 TiO 3 )-0.04(BaTiO 3 ) from combined refinement of x-ray and neutron diffraction patterns

High-resolution x-ray and neutron diffraction of (0.96)Na 0.5 Bi 0.5 TiO 3 –(0.04)BaTiO 3 (NBT-4BT) reveal subtle structural distortions that evidence lower symmetry than allowed in the R3c space group. The combined refinement that best models the diffraction patterns is a two phase mixture of a monoclinic Cc phase and a minor fraction of a metrically cubic Pm 3¯ m phase (13 wt. %). The cubic phase is utilized to account for nanometer-scale regions whose local deviations from the long-range symmetry are not observed, such as polar nano-regions or tetragonal platelets. This suggests that the low symmetry found in the NBT-rich phases extends from 0 at. % to at least 4 at. % BT.

Usher, T -M↗
DOE OSTI2013

Reitveld refinement study of PLZT ceramics

PLZT ceramics of composition Pb{sub 0.93}La{sub 0.07}(Zr{sub 0.60}Ti{sub 0.40})O{sub 3}, have been milled for 6hrs and 24hrs were prepared by solid state synthesis route. The 6hrs milled and 24hrs milled samples are represented as PLZT-6 and PLZT-24 ceramics respectively. X-ray diffraction (XRD) pattern was recorded at room temperature. The XRD pattern has been analyzed by employing Rietveld refinement method. Phase identification shows that all the peaks observed in PLZT-6 and PLZT-24 ceramics could be indexed to P4mm space group with tetragonal symmetry. The unit cell parameters of 6hrs milled PLZT ceramics are found to be a=b=4.0781(5)A and c=4.0938(7)A and for 24hrs milled PLZT ceramics unit cell parameters are a=b=4.0679(4)A and c=4.1010(5)A . The axial ratio c/a and unit cell volume of PLZT-6 are 1.0038 and 68.09(2)A{sup 3} respectively. In PLZT-24 samples, the axial ratio c/a value is 1.0080 which is little more than that of the 6hr milled PLZT sample whereas the unit cell volume decrease to 67.88 (1) A{sup 3}. An average crystallite size was estimated by using Scherrer's formula. Dielectric properties were obtained by measuring the capacitance and tand loss using Stanford LCR meter.

36 MATERIALS SCIENCE↗