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Results for “quantitative analysis”

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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Automated processing of environmental transmission electron microscopy images for quantification of thin film dewetting and carbon nanotube nucleation dynamics

We report scalable production of carbon nanotubes (CNTs) requires catalysts and reaction conditions that provide high nucleation efficiency. In situ characterization methods such as environmental transmission electron microscopy (ETEM) can reveal fundamental mechanisms of synthesis, but to date have primarily provided qualitative observations on small sample sizes. Here, quantitative analysis is performed using high-resolution, high-rate video capture of ETEM experimentation coupled with automated image processing, involving computer vision algorithms and convolutional neural networks. By this approach, we detect distinct nanoparticle formation from an alumina-supported iron thin film and subsequent CNT nucleation from the nanoparticles. The statistical summary of particles in each video shows that, compared to a H 2 -only atmosphere, pretreatment of the catalyst with carbon added to the H 2 atmosphere results in a smaller average particle diameter, a 2-fold increase in particle density (to 5300 particles/μm 2 ), a 3-fold increase in CNT nucleation efficiency (to 92%), and more than a 5-fold increase in CNT density (to 4800/μm 2 ). Addition of carbon during exposure to H 2 is also more effective than NH 3 at dewetting the catalyst film and increasing the CNT nucleation efficiency, in spite of NH 3 being a stronger reducing agent for iron. Insights from this study are applicable to improving CNT yield and productivity in both batch-style and continuous processes.

25 ENERGY STORAGE↗
DOE OSTI2016

In-situ X-ray tomographic monitoring of gypsum plaster setting

The first in-situ monitoring of plaster hydration using X-ray tomography is reported in this paper. Dissolution of hemihydrate particles and formation of a network of gypsum needles can be observed in 3D. A 3D quantitative analysis based on the microstructure evolution allows the determination of the degree of reaction. In particular, the size of hemihydrate particles is shown to have an influence both on the hydration kinetics and on the final microstructure of the set plaster. This work paves the way to the understanding of the relationship between microstructure evolution, chemical degree of reaction and mechanical strength development for material processed through a setting reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2016

3D Monte Carlo simulation of backscattered electron signal variation across pore-solid boundaries in cement-based materials

Three-dimensional (3D) Monte Carlo simulation was used to study the variation of backscattered electron (BSE) signal across pore-solid boundaries in cement-based materials in order to enhance quantitative analysis of pore structure. The effects of pore size, depth and boundary inclination angle were investigated. It is found that pores down to 1 nm can generate sufficient contrast to be detected. Visibility improves with larger pore size, smaller beam probe size and lower acceleration voltage. However, pixels in shallow pores or near pore boundaries display higher grey values (brightness) than expected due to sampling sub-surface or neighbouring solid material. Thus, cement-based materials may appear less porous or the pores appear smaller than they actually are in BSE images. Simulated BSE images were used to test the accuracy of the Overflow pore segmentation method. Results show the method is generally valid and gives low errors for pores that are 1 μm and greater.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The influence of substrate moisture preparation on bond strength of concrete overlays and the microstructure of the OTZ

The influence of substrate moisture preparation on the direct shear bond strength of composite substrate-overlay specimens was evaluated. The substrate surface was exposed to four different moisture conditions prior to overlay application. A quantitative analysis of backscattered electron images of the microstructure of the overlay transition zone was carried out to quantify its properties along the interface and help analyse the results of the shear bond testing. The results show that pre-wetting the substrate surface prior to application of the overlay provides no added benefit towards increasing the bond strength and may in some cases reduce bond strength significantly. The microstructural investigations confirmed that pre-saturated substrates increase the w/c ratio and the porosity in the overlay transition zone (OTZ), which was found to have a thickness of about 100 μm. The OTZ in overlays cast on dry substrate surfaces had lower porosity and an increased amount of anhydrous cement.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Portable chemical detection platform for on-site monitoring of odorant levels in natural gas

The adequate odorization of natural gas is critical to identify gas leaks and to reduce accidents. To ensure odorization, natural gas utility companies collect samples to be processed at core facilities or a trained human technician smells a diluted natural gas sample. In this work, we report a detection platform that addresses the lack of mobile solutions capable of providing quantitative analysis of mercaptans, a class of compounds used to odorize natural gas. Detailed description of the platform hardware and software components is provided. Designed to be portable, the platform hardware facilitates extraction of mercaptans from natural gas, separation of individual mercaptan species, and quantification of odorant concentration, with results reported at point-of-sampling. The software was developed to accommodate skilled users as well as minimally trained operators. Detection and quantification of six commonly used mercaptan compounds (ethyl mercaptan, dimethyl sulfide, n-propylmercaptan, isopropyl mercaptan, tert–butyl mercaptan, and tetrahydrothiophene) at typical odorizing concentrations of 0.1–5 ppm was performed using the device. We demonstrate the potential of this technology to ensure natural gas odorizing concentrations throughout distribution systems.

03 NATURAL GAS↗
DOE OSTI2018

Electronic properties of RX 2 Al 20 (R = La, Ce, Yb, Th, U; X = Ti, V, Cr and Mn) cage compounds

Here, non-spin-polarized electronic structures and Fermi surface properties of RX 2 Al 20 (R = La, Ce, Yb, Th, U; X = Ti, V, Cr, Mn) intermetallic compounds were calculated using the full potential all-electron local orbital (FPLO) approach in the framework of the local density approximation (LDA). Trends of the magnetism are discussed in terms of the characteristics of X - 3d bands with a quantitative analysis of the relationship between band electron filling and crystal electric field splitting. Since coordination icosahedra of X -atoms have small trigonal distortion, crystal electric field splits the fivefold degenerate X - 3d state into low-energy singlet and two higher-energy doublets e g . In R Ti 2 Al 20 and R V 2 Al 20 the population of the related 3d sub-band is not sufficient to cause energetically favorable spin polarization, whereas magnetic instabilities develop in the R Cr 2 Al 20 series. Finally, a manifestation of strong repulsive interactions between itinerant Mn-d electrons become most pronounced in ferromagnetic UMn 2 Al 20 . The influence of non-magnetic R-f states on magnetic and thermodynamic properties is discussed with special emphasis on the role of the f–p and f–d hybridization. For LaTi 2 Al 20 and LaV 2 Al 20 the calculated quantum oscillation frequencies are in accord with experimental reports.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A sharp interface model for deterministic simulation of dendrite growth

A high order level set model is developed for deterministic simulation of dendritic growth in unstable solidifying systems. The model captures motion of the front implicitly on a structured finite difference grid, enables calculation of its geometric properties and also applies boundary conditions on the immersed interface. Interfacial capillary effect is incorporated in the model through the Gibbs-Thomson condition. Canonical problems for evaluating grid convergence of the numerical method and validation tests for stability of a growing nucleus in the presence of isotropic surface tension are presented. The growth morphology of solidifying nuclei in undercooled metallic melts is quantitatively analyzed. Effects of crystal anisotropy and melt undercooling on the front geometry, propagation speed and formation of branched dendritic structures are examined. In conclusion, the complex morphological changes, such as remelting of secondary perturbations under specific conditions of undercooling, are also captured during the quantitative analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Study the existing form of copper ( p-type oxide/segregation ) and its release mechanism from the passive film of Ti-7Cu alloy

For this work, the existing form of copper and its release mechanism from the passive film of Ti-7Cu alloy was studied by Quantitative analysis of depth profile and series of electrochemical tests. Results were interpreted within the Point Defect Model-II. Copper does not form any p-type (cuprous or cupric) oxide but preferentially oxidises at the metal/film interface and segregated as Cu interstitials ($Cu^+_i$) and become substituted as $Cu^{x'}_{Ti}$ in the oxygen-deficient TiO 2-x barrier layer having n-type semiconducting character. Eventually, the segregated species of Cu preferentially dissolute through the film as Cu ions into the solution at film/solution interface via the Esaki-tunnelling effect.

Siddiqui, Muhammad Ali↗
DOE OSTI2017

A Proximity Labeling Strategy Provides Insights into the Composition and Dynamics of Lipid Droplet Proteomes

Lipid droplet (LD) functions are regulated by a complement of integral and peripheral proteins that associate with the bounding LD phospholipid monolayer. Defining the composition of the LD proteome has remained a challenge due to the presence of contaminating proteins in LD-enriched buoyant fractions. To overcome this limitation, we developed a proximity labeling strategy that exploits LD-targeted APEX2 to biotinylate LD proteins in living cells. Application of this approach to two different cell types identified the vast majority of previously validated LD proteins, excluded common contaminating proteins, and revealed new LD proteins. Moreover, quantitative analysis of LD proteome dynamics uncovered a role for endoplasmic reticulum-associated degradation in controlling the composition of the LD proteome. In conclusion, these data provide an important resource for future LD studies and demonstrate the utility of proximity labeling to study the regulation of LD proteomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Degradation Mechanisms of High Capacity 18650 Cells Containing Si-Graphite Anode and Nickel-Rich NMC Cathode

Application of advanced anode and cathode materials in commercial lithium-ion batteries is attracting attention due to their high capacity. Silicon (Si)/graphite anodes and nickel (Ni)-rich lithium nickel manganese cobalt oxide with layered structures have been paired in commercial 18650 high energy density cells (~270 Wh/kg). It is crucial to investigate the cell performance and the aging behavior of this commercial cell. In this study, we present commercial cell degradation mechanisms by comparing fresh and aged electrodes, including changes of crystal structure, morphology, elemental composition, and electrochemical properties. The quantitative analysis was done based on dV/dQ incremental capacity analysis of 18650 cells. To determine the amount of cyclable lithium ions (Li + ) and active material loss, the lithiation and delithiation capacity were compared for fresh and aged electrodes in half coin cells. Results showed that even with 5% (by mass) of Si added in the anode, cracks occurred across the anode leading to contact loss and thickening of the solid electrolyte interphase (SEI) layer. Additionally, the average fluorine (F) ratio of the aged anodes was higher compared to that of the fresh anodes. More severely, the F content on the Si aggregations on aged anodes increased to as high as 5 times that of the fresh anode, indicating SEI growth, especially on Si particles. Solid 7 Li nuclear magnetic resonance results showed no detectable Li metal deposition on the aged anode. On the cathode side, cracks on the primary particle interfaces contributed to cathode material loss, contact loss, and impedance rise. Furthermore, Li + loss into the thickened SEI layer, particle cracking, and impedance rise are the main reasons behind cell degradation.

25 ENERGY STORAGE↗
DOE OSTI2023

Extraction of branching ratios from HERFD data

A quantitative analysis method has been developed that allows the cross calibration of separate Uranium M 4 and M 5 X-ray absorption spectra (XAS), in particular those collected with the new High Energy Resolution Fluorescence Detection (HERFD) method. With this method, it is now possible to generate experimental Branching Ratio (BR) values from the U M 4,5 XAS HERFD data.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A practical control strategy for demand flexibility with ensured occupant comfort in grid-interactive efficient buildings

This study proposes a practical and simplified demand response (DR) control strategy from the perspective of grid-interactive efficient buildings (GEBs), aiming to secure demand flexibility while ensuring occupant thermal comfort. Focusing on summer on-peak periods, a linear demand response (LDR) strategy that integrates cooling setpoint adjustment and lighting dimming was designed, and its performance was quantitatively evaluated. A case study was conducted using EnergyPlus-based simulations for a U.S. DOE small office prototype building under summer on-peak weather conditions. Compared with a conventional rapid demand response (RDR) strategy, the proposed LDR approach gradually reduced electrical loads while maintaining occupant thermal comfort indices, including predicted mean vote (PMV) and predicted percentage of dissatisfied (PPD), within acceptable comfort ranges. Quantitative analysis of demand flexibility using the grid-interactive impact index (GII) and the flexibility strength index (FSI) showed that the LDR strategy provided approximately 12.5% demand flexibility during DR periods and achieved an electricity cost reduction of about 8.8%. In addition, the results of the part-load ratio (PLR)-based cooling system performance analysis showed that, in the on-peak period, the LDR strategy exhibited improved cooling performance compared with the baseline. Overall, this study shows the potential of a practical DR control strategy that can simultaneously achieve occupant comfort and demand flexibility without relying on complex advanced control technologies.

Jung, Dong Eun↗
DOE OSTI2024

Private, public, and bottled drinking water: Shared contaminant-mixture exposures and effects challenge

Background: Humans are primary drivers of environmental–contaminant exposures worldwide, including in drinking-water (DW). In the United States, point-of-use DW (POU–DW) is supplied via private tapwater (TW), public-supply TW, and bottled water (BW). Differences in management, monitoring, and messaging and lack of directly–intercomparable exposure data influence the actual and perceived quality and safety of different DW supplies and directly impact consumer decision–making. Objectives: The purpose of this paper is to provide a meta-analysis (quantitative synthesis) of POU–DW contaminant–mixture exposures and corresponding potential human–health effects of private-TW, public-TW, and BW by aggregating exposure results and harmonizing apical–health–benchmark–weighted and bioactivity–weighted effects predictions across previous studies by this research group. Discussion: Simultaneous exposures to multiple inorganic and organic contaminants of known or suspected human-health concern are common across all three DW supplies, with substantial variability observed in each and no systematic difference in predicted cumulative risk between supplies. Differences in contaminant or contaminant–class exposures, with important implications for DW–quality improvements, were observed and attributed to corresponding differences in regulation and compliance monitoring. Conclusion: The results indicate that human-health risks from contaminant exposures are common to and comparable in all three DW–supplies, including BW. Importantly, this study’s target analytical coverage, which exceeds that currently feasible for water purveyors or homeowners, nevertheless is a substantial underestimation of the breadth of contaminant mixtures in the environment and potentially present in DW. Thus, the results emphasize the need for improved understanding of the adverse human-health implications of long-term exposures to low–level inorganic–/organic–contaminant mixtures across all three distribution pipelines and do not support commercial messaging of BW as a systematically safer alternative to public-TW. Regardless of the supply, increased public engagement in source-water protection and drinking–water treatment is necessary to reduce risks associated with long-term DW–contaminant exposures, especially in vulnerable populations, and to reduce environmental waste and plastics contamination.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Influence of physical and chemical hydrology on bioremediation of a U-contaminated aquifer informed by reactive transport modeling incorporating 238 U/ 235 U ratios

Microbially-catalyzed reductive immobilization of aqueous uranium (U) as a solid phase has been proposed as a U remediation technique. Both laboratory and field experiments have demonstrated that this reduction reaction alters the 238 U/ 235 U ratio, producing a 238 U-enriched U(IV) solid. In contrast, other major U reactive transport processes fractionate these isotopes much less. This suggests the potential to quantify the extent of bioreduction occurring in groundwater containing U using the 238 U/ 235 U ratio, which would substantially improve upon current practices largely relying on U concentration measurements alone. Current reactive transport models for uranium dynamics include only concentration measurements, which are strongly influenced by highly coupled reactive transformation and aqueous transport processes. The complex physical and chemical behavior of U potentially compromises such quantitative analysis of U storage and release. Here we report the first numerical reactive transport model which explicitly incorporates variations in the 238 U/ 235 U ratio of U and demonstrates improved interpretation of the principal chemical reactions and groundwater transport processes affecting the subsurface mobility and distribution of this widespread contaminant. Recent U bioreduction studies performed in a contaminated aquifer in Rifle, Colorado, USA applied Rayleigh distillation models to interpret U stable isotope fractionation observed as a result of acetate amendment. These simplified models were unable to resolve the spatiotemporal pattern of U isotope fractionation recorded in the aqueous solutes. Here, we employ the multi-component, isotope-enabled CrunchTope reactive transport software to interpret these measured U isotope ratios, and demonstrate accurate reproduction of observed trends in both geochemistry and 238 U/ 235 U ratios for two consecutive years of field experiments. Overall, our results indicate that accurately modeling both the U concentration and isotope ratio distributions greatly constrains the parameter space of the model. We find that the transport properties of U in the Rifle aquifer are governed by the presence of low-permeability regions, which the isotopes are uniquely sensitive to. When U reduction is spatially constrained by these low-permeability regions, the shift in the 238 U/ 235 U ratio becomes more muted. Accurate modeling of observed U isotope ratios thus provides a powerful means to better understand bioremediation, and the current study serves to advance the application of this novel method.

238U/235U↗
DOE OSTI2021

Consistent Controls on Trace Metal Micronutrient Speciation in Wetland Soils and Stream Sediments

Trace metal are essential for microbially-mediated biogeochemical processes occurring in anoxic wetland soils and stream bed sediments, but low availability of these elements may inhibit anaerobic element cycling and transformations. Solid-phase speciation is likely a critical control on trace metal availability but has seen limited study in anoxic systems having concentrations similar to geological background levels, where metal limitations may be most prevalent. We have investigated trace metal concentrations and solid-phase speciation in three freshwater subsurface aquatic systems: marsh wetland soils, riparian wetland soils, and the sediments of a streambed. These systems displayed low solid-phase trace metal concentrations, generally at or below geological background levels, which generally followed the trend Zn > Cu ≈ Ni > Co and showed no correlation with major element compositions. All soils and sediments were dominated by quartz but varied in clay mineralogy as well as the organic matter, total sulfur, and total iron contents. X-ray absorption near-edge structure (XANES) spectroscopy shows that sulfur speciation in both wetlands is dominated by organic sulfur. Elemental sulfur and iron sulfides together made up <25% of the sulfur in the wetland soils, but the distribution between inorganic and organic forms was reversed in the stream sediments. Ferrous and ferric iron in clay minerals were common species identified by both XANES and extended X-ray absorption fine structure (EXAFS) spectroscopies at all sites. Iron(III) oxides were substantial components in all but the marsh wetland soils. Quantitative analysis of copper, nickel, and zinc XANES spectra revealed similar metal speciation across all sites. Copper speciation was dominated by sulfides, adsorbed species, and minor amounts of copper bound to organic matter; no metallic copper was detected. Nickel speciation also varied little and was dominated by nickel in clay mineral octahedral sheets and nickel sulfide, with adsorbed species also present. Zinc speciation was slightly more varied, with the marsh wetland soils and stream bed sediments containing adsorbed species, zinc associated with clay mineral structures, and zinc bound to reduced sulfur groups on organic matter, whereas the riparian wetland soils lacked clay-associated zinc but contained zinc sulfide. Trace metals bound to reduced sulfur occurred at every site, with a greater sulfur-bound fraction for copper. The fractional abundance of sulfur-bound species showed no relationship with soil or sediment total sulfur content, which varied by two orders of magnitude. More broadly, the observations in this study suggest that trace metal speciation in freshwater wetland soils and stream sediments is consistently dominated by a small set of recurring components which are distinct for each metal. Furthermore, this may represent a general geochemical phenomenon in anoxic soils and sediments containing trace metals at background concentrations (as low as 3 µg g -1 ) that was not predicted from systems that are contaminated with or naturally-enriched in copper, nickel, or zinc.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Speleogenesis, geometry, and topology of caves: A quantitative study of 3D karst conduits

Karst systems are hierarchically spatially organized three-dimensional (3D) networks of conduits behaving as drains for groundwater flow. Recently, geostatistical approaches proposed to generate karst networks from data and parameters stemming from analogous observed karst features. Other studies have qualitatively highlighted relationships between speleogenetic processes and cave patterns. However, few studies have been performed to quantitatively define these relationships. This paper reports a quantitative study of cave geometries and topologies that takes the underlying speleogenetic processes into account. In order to study the spatial organization of caves, a 3D numerical database was built from 26 caves, corresponding to 621 km of cumulative cave passages representative of the variety of karst network patterns. The database includes 3D speleological surveys for which the speleogenetic context is known, allowing the polygenic karst networks to be divided into 48 monogenic cave samples and classified into four cave patterns: vadose branchwork (VB), water-table cave (WTC), looping cave (LC), and angular maze (AM). Eight morphometric cave descriptors were calculated, four geometrical parameters (width-height ratio, tortuosity, curvature, and vertical index) and four topological ones (degree of node connectivity, α and γ graph indices, and ramification index) respectively. The results were validated by statistical analyses (Kruskal-Wallis test and PCA). The VB patterns are clearly distinct from AM ones and from a third group including WTC and LC. A quantitative database of cave morphology characteristics is provided, depending on their speleogenetic processes. These characteristics can be used to constrain and/or validate 3D geostatistical simulations. This study shows how important it is to relate the geometry and connectivity of cave networks to recharge and flow processes. Conversely, the approach developed here provides proxies to estimate the evolution of the vadose zone to epiphreatic and phreatic zones in limestones from the quantitative analysis of existing cave patterns.

58 GEOSCIENCES↗