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Results for “Structural Decomposition”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Structural decomposition of merger-free galaxies hosting luminous AGNs

ABSTRACT Active galactic nucleus (AGN) growth in disc-dominated, merger-free galaxies is poorly understood, largely due to the difficulty in disentangling the AGN emission from that of the host galaxy. By carefully separating this emission, we examine the differences between AGNs in galaxies hosting a (possibly) merger-grown, classical bulge, and AGNs in secularly grown, truly bulgeless disc galaxies. We use galfit to obtain robust, accurate morphologies of 100 disc-dominated galaxies imaged with the Hubble Space Telescope. Adopting an inclusive definition of classical bulges, we detect a classical bulge component in $53.3 \pm 0.5$ per cent of the galaxies. These bulges were not visible in Sloan Digital Sky Survey photometry, however these galaxies are still unambiguously disc-dominated, with an average bulge-to-total luminosity ratio of $0.1 \pm 0.1$. We find some correlation between bulge mass and black hole mass for disc-dominated galaxies, though this correlation is significantly weaker in comparison to the relation for bulge-dominated or elliptical galaxies. Furthermore, a significant fraction ($\gtrsim 90$ per cent) of our black holes are overly massive when compared to the relationship for elliptical galaxies. We find a weak correlation between total stellar mass and black hole mass for the disc-dominated galaxies, hinting that the stochasticity of black hole–galaxy co-evolution may be higher in disc-dominated than bulge-dominated systems.

Fahey, Matthew J.↗
DOE OSTI2019

Spatial decomposition of structured grids for nuclear reactor simulations

Spatial decomposition methods based on graph partitioning are developed and implemented in the high fidelity neutron transport code MPACT. These graph-based spatial decomposition methods are more general than previous decomposition methods and typically provide better load balance and reduced runtimes due to their improved parallel efficiency. Correlations are drawn between simulation runtime and the balance of the partition for 2D simulations. Comparisons are made using partition balance metrics for different decomposition schemes in 2D and 3D simulations. Finally, for typical ranges of subdomains, graph-based partitioning methods offer significant reductions to runtimes. However, for highly decomposed problems, these graph-based methods may decrease convergence rates, thus reducing parallel efficiency compared to older methods.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Long-Term Stability of Ferri-/Ferrocyanide as an Electroactive Component for Redox Flow Battery Applications: On the Origin of Apparent Capacity Fade

We assess the suitability of potassium ferri-/ferrocyanide as an electroactive species for long-term utilization in aqueous organic redox flow batteries. A series of electrochemical and chemical characterization experiments was performed to distinguish between structural decomposition and apparent capacity fade of ferri-/ferrocyanide solutions used in the capacity-limiting side of a flow battery. Our results indicate that, in contrast with previous reports, no structural decomposition of ferri-/ferrocyanide occurs at tested pH values as high as 14 in the dark or in diffuse indoor light. Instead, an apparent capacity fade takes place due to a chemical reduction of ferricyanide to ferrocyanide, via chemical oxygen evolution reaction. We find that this parasitic process can be further exacerbated by carbon electrodes, with apparent capacity fade rates at pH 14 increasing with an increased ratio of carbon electrode surface area to ferricyanide in solution. Based on these results, we report a set of operating conditions that enables the long-duration cycling of alkaline ferri-/ferrocyanide electrolytes and demonstrate how apparent capacity fade rates can be engineered by the initial system setup. If protected from direct exposure to light, the structural stability of ferri-/ferrocyanide anions allows for their practical deployment as electroactive species in long duration energy storage applications.

25 ENERGY STORAGE↗
DOE OSTI2023

Towards COP27: Decarbonization patterns of residential building in China and India

As the two largest emerging emitters with the highest growth in operational carbon emissions from residential buildings, the historical emission patterns and decarbonization efforts of China and India warrant further exploration. This study aims to be the first to present a carbon intensity model considering end-use performances, assessing the operational decarbonization progress of residential building in India and China over the past two decades using the newest decomposing structural decomposition approach. Results indicate (1) the annual operational carbon intensity increased by 1.4% and 2.5% in China and India, respectively, between 2000 and 2020. Household expenditure-related energy intensity and emission factors were crucial in decarbonizing residential buildings. (2) Building electrification played a significant role in decarbonizing space cooling (–87.7 in China and – 130.2 kg of carbon dioxide (kgCO 2 ) per household in India) and appliances (~ –169.7 in China and ~ –43.4 kgCO 2 per household in India). (3) China and India collectively decarbonized 1498.3 and 399.7 M-tons of CO 2 in residential building operations, respectively. In terms of decarbonization intensity, India (164.8 kgCO 2 per household) nearly caught up with China (182.5 kgCO 2 per household) in 2020 and is expected to surpass China in the upcoming years, given the country's robust annual growth rate of 7.3%. Overall, this study provides an effective data-driven tool for investigating the building decarbonization potential in China and India, and offers valuable insights for other emerging economies seeking to decarbonize residential buildings in the forthcoming COP28 1 age.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Pathway for decarbonizing residential building operations in the US and China beyond the mid-century

With global carbon budget targets looming, residential buildings in top economies must become carbon neutral as soon as possible to reserve more emission space for emerging carbon-emitting economies. This study is the first to compare the operational decarbonization process of China’s and the United States (US) residential buildings from 2000 to 2060 by combining the end-use emission model with the decomposing structural decomposition (DSD) method and Monte Carlo simulation. The results show that from 2001 to 2020 China decarbonized 1544 mega-tons of carbon dioxide (MtCO 2 ) and the US decarbonized 1848 MtCO 2 . In the business-as-usual scenario, China will hit its emission peak in 2031 (±3) with 934 (±61) MtCO 2 , while the US will maintain a lock-in level of 736 (±133) MtCO 2 since the 2030s. In the decarbonization scenario, operational carbon neutrality for residential buildings in 2060 is promoted by an increase in clean power generation proportion, building-integrated power generation level, building electrification level, and a reduction in end-use energy intensity, which will contribute 34.4 %, 21.4 %, 14.3 %, and 29.9 % in China and 32.9 %, 33.1 %, 8.2 %, and 25.8 % in the US, respectively. Especially, building-integrated power generation in China only costs about 40 % of what it costs in the US. Besides, high-decarbonization strategies for residential building operations are proposed as references for governments to formulate targeted climate policies. Overall, this study offers data benchmarks for buildings’ carbon neutrality of top economies to further promote synergistic carbon neutrality with the buildings of emerging economies in the age of Post COP27.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

NPP SCCs Based Deregulation Process Application Case Design with Internal Block Diagram of SysML - 19237

- It will be possible to group the radioactive wastes from the perspectives on Systems, Structures and Components (SSCs). This paper covers systematic approaches for deregulating grouped decommissioning wastes. SSCs decomposition structure, mass flow of decommissioning waste, sequence and storage time estimation method for deregulation, and interrelationship between them are presented. The expected benefit is the ability possibly to apply deregulation process to SSCs because SSCs breakdown structure is connected with mass flow of decommissioning waste, deregulation option, and storage time. This allows for the application of deregulation strategies and processes on SSCs basis and can enhance the rationale and traceability of the waste grouping. The sequence for deregulation reflects the logic of ensuring that radioactive nuclides meet self-disposal criteria and storing or disposing radioactive wastes if not met. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Unusual dynamics of tetrahedral liquids caused by the competition between dynamic heterogeneity and structural heterogeneity

Tetrahedral liquids exhibit intriguing thermodynamic and transport properties because of the various ways tetrahedra can be packed and connected. Recently, an unusual temperature dependence of the stretching exponent β in a model tetrahedral liquid ZnCl 2 from T m + 85 K to T m + 35 K has been reported using neutron-spin echo spectroscopy. This discovery stands in sharp contrast to other glass-forming liquids. In this study, we conducted neural network force field driven molecular dynamic simulations of ZnCl 2 . We found a non-monotonic temperature dependence of β from liquid to supercooled liquid temperatures. Further structural decomposition and dynamic analysis suggest that this unusual dynamic behavior is a result of the competition between the decrease in the diversity of tetrahedra motifs (structural heterogeneity) and the increase in glassy dynamic heterogeneity. Furthermore, this result may contribute to new understandings of the structural relaxation of other network liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2018

GaN decomposition after high-energy ball milling and its transformation to BN hollow spheres in annealing samples doped with B

Highlights: • B- and Si-doped GaN semiconductor are processed by high-energy ball milling. • TEM observations indicate GaN structural decomposition. • DSC-TGA analysis confirms the GaN temperatures decomposition. • GaN decomposition is more influenced by B element. • BN hollow particles is formed after annealing treatment of the B-doped GaN. - Abstract: In this work, GaN powders doped with B and Si were treated by high-energy ball milling, and subsequently, annealing at different temperatures. Transmission electron microscopy (TEM) observations showed the in-situ GaN decomposition in the undoped GaN specimen milled for 5 h. TEM also revealed that the chemical decomposition of GaN was more affected in samples doped with B. Thermo-gravimetric analysis indicates that an undoped GaN specimen decomposes at 1120 °C, Si-doped GaN samples disintegrate at 1150 °C, and finally, B-doped GaN samples decompose at the lower temperature of 940 °C. TEM and SEM results show that the annealing treatment of the as-milled B-doped GaN samples at 1150 °C for 15 min leads to the GaN decomposition and BN hollow nanostructures formation under an N{sub 2} atmosphere. The synthesized product consists of mesoporous powders with variable particle sizes from 500 nm to 1 μm having variable cavities in the range from 60 nm to 800 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanoscale imaging of He-ion irradiation effects on amorphous TaO x toward electroforming-free neuromorphic functions

Resistive switching in thin films has been widely studied in a broad range of materials. Yet, the mechanisms behind electroresistive switching have been persistently difficult to decipher and control, in part due to their non-equilibrium nature. Here, we demonstrate new experimental approaches that can probe resistive switching phenomena, utilizing amorphous TaO x as a model material system. Specifically, we applied scanning microwave impedance microscopy and cathodoluminescence (CL) microscopy as direct probes of conductance and electronic structure, respectively. These methods provide direct evidence of the electronic state of TaO x despite its amorphous nature. For example, CL identifies characteristic impurity levels in TaO x , in agreement with first principles calculations. We applied these methods to investigate He-ion-beam irradiation as a path to activate conductivity of materials and enable electroforming-free control over resistive switching. However, we find that even though He-ions begin to modify the nature of bonds even at the lowest doses, the films' conductive properties exhibit remarkable stability with large displacement damage and they are driven to metallic states only at the limit of structural decomposition. Finally, we show that electroforming in a nanoscale junction can be carried out with a dissipated power of <20 nW, a much smaller value compared to earlier studies and one that minimizes irreversible structural modifications of the films. Importantly, the multimodal approach described here provides a new framework toward the theory/experiment guided design and optimization of electroresistive materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

What Influences the Cross-Border Air Pollutant Transfer in China–United States Trade: A Comparative Analysis Using the Extended IO-SDA Method

This paper extends the IO-SDA (input–output and structural decomposition analysis) method to decompose the CBAPT (cross-border air pollutant transfer) into different effects, and reveals the status of CBAPT and analyzes influencing factors affecting the CBAPT in China–US trade by comparing China with the US in these factors. This study found that China was a net air pollutant exporter, and this indicates the air pollutants were transferred from the US into China through China–US trade. On the whole, the China energy intensity, China emission coefficient, and import scale effects decreased the CBAPT, whereas the export scale and US emission coefficient effects increased the CBAPT; the influences of export structure, US energy intensity, and import structure on CBAPT were uncertain. The sectoral distribution of effects on the CBAPT in China–US trade was unbalanced, which was mainly concentrated in heavy industry and transportation. The China energy intensity, China emission coefficient, and import scale effects inhibited sectoral CBAPT, and the export scale effect promoted this sectoral transfer. Other effects on the sectoral transfer were negligible. This paper provides some policy suggestions based on empirical results.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Inhibition of Extracellular Enzyme Activity by Reactive Oxygen Species upon Oxygenation of Reduced Iron-Bearing Minerals

The dual roles of minerals in inhibiting and prolonging extracellular enzyme activity in soils and sediments are governed by enzyme adsorption to mineral surface. Oxigenation of mineral-bound Fe(II) generates reactive oxygen species (ROS), yet it is unknown whether and how this process alters the activity and functional lifespan of extracellular enzymes. Here, the effect of mineral-bound Fe(II) oxidation on the hydrolytic activity of a cellulose-degrading enzyme ß-glucosidase (BG) was studied using two pre-reduced Fe-bearing clay minerals (nontronite and montmorillonite) and one pre-reduced iron oxide (magnetite) at pH 5 and 7. Under anoxic condition, BG adsorption to mineral surface decreased its activity but prolonged its lifespan. Under oxic condition, ROS was produced, with the amount of •OH, the most abundant ROS, being positively correlated with the extent of structural Fe(II) oxidation in reduced minerals. •OH decreased BG activity and shortened its lifespan via conformational change and structural decomposition of BG. These results suggest that under oxic condition the ROS-induced inhibitory role of Fe(II)-bearing minerals outweighed their adsorption-induced protective role in controlling enzyme activity. These results disclose a previously unknown mechanism of extracellular enzyme inactivation, which have pivotal implications for predicting the active enzyme pool in redox-oscillating environments.

58 GEOSCIENCES↗
DOE OSTI2020

Drivers of Water Use in the Agricultural Sector of the European Union 27

Population growth and the uncertain hazards that accompany climate change have put increasing pressure on the management and sustainability of water. It has a direct impact on agriculture and its domestic and international supply chain linkages. As one of the largest agricultural producers in the world, the European Union (EU) is particularly sensitive to changes in water availability. Therefore, here we perform a structural decomposition analysis based on the recently released EXIOBASE 3 database to examine in depth how changes in water input coefficients, in final demand and in technology have affected changes in water use across crops. Crop production consumes 99% of the direct water in agriculture. Our results show that the largest EU crop producers have experienced an increase in water use that is mostly driven by changes in technology. On the other hand, several Mediterranean countries, where water scarcity has been a problem for years, have decreased their water consumption mostly thanks to an improvement in their water intensity. Results by crop are consistent with those at the aggregated level except for vegetables of which water use changes have been primarily driven by changes in final demand and water intensity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

What Factors Drive the Changes in Water Withdrawals in the U.S. Agriculture and Food Manufacturing Industries between 1995 and 2010?

Climate change and increasing world population will directly impact the global food supply chain linkages. In the United States, agricultural production requires less irrigated water than before but it still accounts for a third of total water withdrawals. To better understand the evolution of its water use, we perform a structural decomposition analysis of water withdrawals across eight different crops and six livestock categories and differentiate the trends over 1995–2005 vs 2005–2010 to account for the role of the economic crisis in the second period. Based on USGS data, the results show that both periods experienced an overall decline in water withdrawals in the production of all crops except oilseeds. This trend is driven by a decrease in water intensity, reflecting greater efficiency of irrigation systems, and by reduced local per capita income in the second period. However, increased foreign demand for water-intensive sectors like oilseeds from NAFTA and Asian partners mitigated the decline. Results indicate also a decreasing water use in livestock production partially due to a shift from red to white meat consumption in the country. Arguably, recent tariff wars and border closures have greatly reduced the virtual water embodied in American exports.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Radiation-Induced Changes in Single Crystal Calcite and Dolomite: Mineral Analogues of Light Water Reactor, Nuclear Power Plant Concrete Aggregates

Two analogues of aggregates (calcite and dolomite) found in nuclear power plant (NPP) concrete have been neutron irradiated to fluences up to 2 × 10 20 n/cm 2 at 52 °C and 4 × 10 19 n/cm 2 at 95 °C (E > 0.1 MeV). X-ray diffraction studies showed that these aging conditions affected crystallography of both calcite and dolomite, with both showing a growth in their unit cells compared to that of the unirradiated samples. Only dolomite samples showed a continuous increase of its lattice parameters with the increase in irradiation. In calcites, the lattice growth with irradiation dissipated after a fluence of 5 × 10 18 n/cm 2 . Radiation-induced disordering of the crystal structure was observed in both materials, while a healing effect of irradiation temperature was mainly observed in calcites. Dislocation densities calculated by using XRD data also supported these observations. Insights made into the unit cells of both minerals by using Fourier synthesis showed that the Mg sites are more prone to the neutron irradiation than the Ca sites, resulting in larger radiation effects and higher disruption in the crystal structure of dolomite than that of calcite. Furthermore, other than the polycrystalline characteristics observed by using TEM, these minerals did not show complete amorphization or significant structural decomposition at the studied irradiation fluences.

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

Socioeconomic Effects of Pension Spending: Evidence from Spain

The purpose of this study is to provide broader understanding of the significant role that the pension system has in the Spanish economy by estimating the sectoral production, employment and income sustained by pensioners' consumption. Based on input-output tables by the World Input-Output Database and consumption data from the Household Budget Survey by the Spanish Statistical Office, a demoeconomic model is applied to quantify the direct impacts, indirect impacts from interindustry links and induced impacts from income-consumption connections over a nine-year period (2006–2014). Then, the factors driving the evolution of total output, employment and value added during such period have been examined by using structural decomposition analysis. The growing participation of consumption by pensioner households in final demand had proven crucial during the 2008 crisis to alleviate the negative trend in production and employment derived from the collapse in consumption suffered by the rest of households. Determining the underlying factors driving changes in both employment and income during the 2008 crisis can be of interest in political decision-making on the sustainability of the Spanish pension system. The results of estimating both the employment and income supported by pensioners' consumption reveal the significant stabilizing effect of the public spending on pensions, particularly during the 2008 crisis. The current Spanish approach of attaining the pension system sustainability by merely reducing social protection costs ignores the adverse consequences of a lower pensioners' demand. This paper addresses an alternative view in which pension spending is not considered a burden on economic growth but rather a means of improving the level of production and employment.

employment↗
DOE OSTI2020

Advanced Microscopy and Spectroscopy for Probing and Optimizing Electrode-Electrolyte Interphases in High Energy Lithium Batteries (Final Scientific/Technical Report)

The earliest developed LiCoO 2 layered oxide cathode material sparked the development of other layered cathode materials, dominating the positive electrode materials for lithium ion batteries. Within the practical operating conditions of today, the current generation layered oxide materials do not meet the future energy storage demands of 350 Wh kg -1 at cell level. Li-rich layered oxide (LRLO) materials have the potential to meet the high energy demands. Unlike the classical layered oxides, LRLO materials exhibit capacities that go beyond conventional topotactic mechanistic theoretical values. Despite its high capacities, this material has several challenges (voltage fading, structural instability, sluggish kinetics, cathode electrolyte interphase instability, etc.) that must be overcome in order to reach commercialization. In the past five years, our research group has made great progress on developing advanced characterization techniques coupled with atomic scale modeling to properly characterize the dynamic phenomena that govern the performance limitations of LRLO materials. Furthermore, our efforts have guided the material synthesis and surface modification to improve capacity retention. By carefully controlling the oxygen activities through the creation of uniform oxygen vacancies, we were able to avoid structural decomposition in LRLO. Our materials deliver a discharge capacity as high as 306 mAh g -1 with an initial coulombic efficiency of 90.6%. Furthermore, they do not exhibit obvious capacity decay with a reversible capacity over 300 mAh g -1 after 100 cycles at 0.1 C-rate. Our approach demonstrates the critical needs for advanced diagnosis and characterization. It is through the in-depth understanding of these high voltage cathode materials at atomistic and molecular level and their dynamic changes during the operation of batteries; we can successfully formulate strategies to further optimize this class of cathode materials, especially for the voltage instabilities. The diagnostic tools developed here can also be leveraged to study anode materials such as Li metal anode. The challenge of probing Li metal is the low dose tolerance (high beam sensitivity) of Li metal. We will have to apply cryogenic method (low-temperature) and low-dose electron microscopy and specialized camera to enable the characterization of the lithium metal.

25 ENERGY STORAGE↗
DOE OSTI2018

Atomic scale insights into structure instability and decomposition pathway of methylammonium lead iodide perovskite

Organic–inorganic hybrid perovskites are promising candidates for the next-generation solar cells. Many efforts have been made to study their structures in the search for a better mechanistic understanding to guide the materials optimization. Here, we investigate the structure instability of the single-crystalline CH 3 NH 3 PbI 3 (MAPbI 3 ) film by using transmission electron microscopy. We find that MAPbI 3 is very sensitive to the electron beam illumination and rapidly decomposes into the hexagonal PbI 2 . We propose a decomposition pathway, initiated with the loss of iodine ions, resulting in eventual collapse of perovskite structure and its decomposition into PbI 2 . These findings impose important question on the interpretation of experimental data based on electron diffraction and highlight the need to circumvent material decomposition in future electron microscopy studies. The structural evolution during decomposition process also sheds light on the structure instability of organic–inorganic hybrid perovskites in solar cell applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Elucidation of Bottom-up Growth of CaCO3 Involving Prenucleation Clusters from Structure Predictions and Decomposition of Globally Optimized (CaCO3)n Nanoclusters

Low-energy minima structures for (CaCO3)n, n = 28, are predicted using bottom-up genetic algorithms in conjunction with density functional theory electronic structure calculations, in comparison with the frozen and relaxed top-down clusters generated by cuts from the calcite, vaterite, and aragonite crystal structures. Similarities in structural motifs for the bottom-up and relaxed top-down are revealed using a fragment recognition technique. Fragment energy decomposition analysis shows that the bottom-up and relaxed top-down clusters belong to two classes of amorphous clusters with distinct intracluster energy distributions, despite their structural similarity. The bottom-up clusters with >20 formula units are surface stabilized with negative surface energy densities. In contrast, the top-down clusters are interior stabilized with positive surface energy densities. We prove that the sign of the surface energy density determines whether the nucleation reaction energy as a function of nuclear size has a maximum or a minimum. The surface-stabilized bottom-up clusters are proposed to be a type of prenucleation cluster at the minimum of the nucleation reaction energy. A mechanism for mineralization of CaCO3 involving prenucleation clusters and nonclassical growth pathway is proposed on the basis of our theoretical findings, which is consistent with previous titration experiments.

calcium carbonate, prenucleation cluster, biominer↗