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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

TPSAS-NF1676L-32867-DND

During the summer of 2019, a Fokker F28 MK1000 aircraft was crash tested at the Landing and Impact Research Facility (LandIR) at NASA Langley Research Center (LaRC). The test, which was conducted in cooperation with the FAA Technical Center and the FAA Civil Aeromedical Institute (CAMI), had multiple objectives. The first objective was to obtain data for aircraft undergoing a combined vertical plus horizontal impact condition, and then compare results to aircraft sections under vertical loading only. The second was to evaluate Anthropomorphic Test Devices (ATDs, a.k.a. crash test dummies) of various sizes and positions for the determination of occupant injury. The third was to evaluate new and novel experimental ATDs including a larger Hybrid III, the Test Device for Human Occupant Restraint (THOR), and the Warrior Injury Assessment Manikin (WIAMan). Finally, the generated data was used to calibrate and validate computer simulation efforts. On-board data acquisition systems (DAS) captured loading on the airframe and the 24 on-board occupants while multiple high-speed cameras captured the motion. The port side of the airframe was painted with a stochastic monochromatic speckle pattern to allow for the collection of high-speed airframe deformation digital image correlation data. Airframe and occupant responses from each of the tests will be presented, and airframe and restraint performance will be discussed.

Justin Littell↗
NASA NTRSDate not supplied

Soyuz Landing Reconstructions

Introduction: Recent data show a landing-attributed injury rate among Soyuz crew members to be higher than predicted in original certification analysis. New vehicles being developed for NASA are being certified using analytical tools to quantify injury risk. This assessment will provide data to allow the Agency to evaluate whether these tools are able to capture true injury risk and allow a comparison between Soyuz landings and upcoming vehicles. Methods: A finite element model (FEM) of the Soyuz descent module (DM) and its landing environment were developed to recreate Soyuz landing conditions. Occupant breakout models composed of the Soyuz seat and Sokol helmet were then developed to evaluate occupant response. These models included both anthropomorphic test device (ATD) and human body model (HBM) surrogates in three anthropometric sizes. A generalized distribution analysis of the Soyuz landing environment was performed using landing variable distributions from available literature. Results were used to identify trends in vehicle landing acceleration with landing conditions and to compare landing model injury risk predictions with those estimated in vehicle certification analysis. Next, historic Soyuz landings identified as inducing occupant injury during were reconstructed using the developed landing model and estimated landing conditions. Results and Discussion: This assessment demonstrated the capability of certification metrics, which include a combination of vehicle- and occupant-level injury risk analysis, to identify elevated injury risk landing conditions. However, the developed landing load predictions were limited by available vehicle and landing condition data. Additional data, particularly landing acceleration data specific to historic Soyuz landing conditions, would greatly enhance this assessment’s findings.

Preston Greenhalgh↗
DOE OSTI2021

CHARGED POINT DEFECTS AND DEFECT COMPLEXES IN PHOSPHORENE AND STRUCTURAL PREDICTION OF TAU-11, A DENSITY FUNCTIONAL THEORY APPROACH

With the advent of powerful computers, first principle calculations have become a robust and reliable tool to complement experiments in the study of materials. First principle calculations such as density functional theory can be used to guide experiments to save time and effort when it comes to new and advanced materials discovery. Study of charge defects in materials and crystal structure prediction are such areas in which density functional theory calculations facilitate the prediction of defect formation energy, charge transition levels and elemental site occupations. Experimentally, studying charge defects requires inferring results from various techniques. Likewise, determining site occupancies for similar elements using experimental techniques is challenging and sometimes impossible. In this work, we study the charged intrinsic and extrinsic defects and defect complexes in phosphorene and determine the site occupancies of Al, Fe and Si in the τ11 phase using density functional theory. In the defect work, we calculate the defect formation energy, charge transition level, binding energies and Stokes shift for vacancy, dopant substitution and dopant-vacancy defect complexes in phosphorene. We found that vacancy defect in phosphorene becomes negatively charged in n-type doping and may passivate the dopants and reduce carrier concentration and mobility. For non-metal dopants in phosphorene, we predict that O, S and Si prefer to form dopant-vacancy complexes removing the vacancy defect states from the band gap. Mn dopant-vacancy defect complex exhibits possibility of switching between two magnetic spin states. Lastly, using density functional theory, we complement the results from neutron powder diffraction to determine the site occupancies of Al and Si in τ11 phase which was used to determine the alloying element to develop a high temperature and low density alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Visualizing the NIOSH Pocket Guide: Open-source web application for accessing and exploring the NIOSH Pocket Guide to Chemical Hazards

The NIOSH Pocket Guide to Chemical Hazards is a trusted resource that displays key information for a collection of chemicals commonly encountered in the workplace. Entries contain chemical structures—occupational exposure limit information ranging from limits based on full-shift time-weighted averages to acute limits such as short-term exposure limits and immediately dangerous to life or health values, as well as a variety of other data such as chemical-physical properties and symptoms of exposure. The NIOSH Pocket Guide (NPG) is available as a printed, hardcopy book, a PDF version, an electronic database, and a downloadable application for mobile phones. All formats of the NIOSH Pocket Guide allow users to access the data for each chemical separately, however, the guide does not support data analytics or visualization across chemicals. This project reformatted existing data in the NPG to make it searchable and compatible with exploration and analysis using a web application. The resulting application allows users to investigate the relationships between occupational exposure limits, the range and distribution of occupational exposure limits, and the specialized sorting of chemicals by health endpoint or to summarize information of particular interest. These tasks would have previously required manual extraction of the data and analysis. The usability of this application was evaluated among industrial hygienists and researchers and while the existing application seems most relevant to researchers, the open-source code and data are amenable to modification by users to increase customization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Reimagining Building Sensing and Control (Presentation)

Buildings are responsible for 40% of US energy consumption, and sensing and control technologies are an important element in creating a truly sustainable built environment. Motion-based occupancy sensors are often part of these control systems, but are usually altered or disabled in response to occupants' complaints, at the expense of energy savings. Can we leverage commodity hardware developed for other sectors and embedded software to produce more capable sensors for robust building controls? The National Renewable Energy Laboratory's (NREL) 'Image Processing Occupancy Sensor (IPOS)' is one example of leveraging embedded systems to create smarter, more reliable, multi-function sensors that open the door to new control strategies for building heating, cooling, ventilation, and lighting control. In this keynote, we will discuss how cost-effective embedded systems are changing the state-of-the-art of building sensing and control.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

A novel stochastic modeling method to simulate cooling loads in residential districts

District cooling systems are widely used in urban residential communities in China. Most of such systems are oversized, which leads to wasted investment, low operational efficiency and, thus, waste of energy. The accurate prediction of district cooling loads that can support the rightsizing of cooling plant equipment remains a challenge. This study develops a novel stochastic modeling method that consists of (1) six prototype house models representing most apartments in a district, (2) occupant behavior models of residential buildings reflecting their spatial and temporal diversity as well as their complexity based on a large-scale residential survey in China, and (3) a stochastic sampling process to represent all apartments and occupants in the district. The stochastic method was applied to a case study using the Designer's Simulation Toolkit (DeST) to simulate the cooling loads of a residential district in Wuhan, China. The simulation results agreed well with the measured data based on five performance metrics representing the aggregated cooling consumption, the peak cooling loads, the spatial load distribution, the temporal load distribution and the load profiles. Two prevalent simulation methods were also employed to simulate the district cooling loads. Here, the results showed that oversimplified assumptions about occupant behavior could lead to significant overestimation of the peak cooling load and the total cooling loads in the district. Future work will aim to simplify the workflow and data requirements of the stochastic method for its application, and to explore its use in predicting district heating loads and in commercial or mixed-use districts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Data mining of space heating system performance in affordable housing

The space heating in residential buildings accounts for a considerable amount of the primary energy use. Therefore, understanding the operation and performance of space heating systems becomes crucial in improving occupant comfort while reducing energy use. This study investigated the behavior of occupants adjusting their thermostat settings and heating system operations in a 62-unit affordable housing complex in Revere, Massachusetts, USA. The data mining methods, including clustering approach and decision trees, were used to ascertain occupant behavior patterns. Data tabulating ON/OFF space heating states was assessed, to provide a better understanding of the intermittent operation of space heating systems in terms of system cycling frequency and the duration of each operation. The decision tree was used to verify the link between room temperature settings, house and heating system characteristics and the heating energy use. The results suggest that the majority of apartments show fairly constant room temperature profiles with limited variations during a day or between weekday and weekend. Data clustering results revealed six typical patterns of room temperature profiles during the heating season. Space heating systems cycled more frequently than anticipated due to a tight range of room thermostat settings and potentially oversized heating capacities. In conclusion, from this study affirm data mining techniques are an effective method to analyze large datasets and extract hidden patterns to inform design and improve operations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Children's exposure to indoor air in urban nurseries-part I: CO{sub 2} and comfort assessment

Indoor air quality (IAQ) in nurseries is an emerging case-study. Thus, this study, as the Part I of the larger study “Children's exposure to indoor air in urban nurseries”, aimed to: i) evaluate nurseries’ indoor concentrations of carbon dioxide (CO{sub 2}), a global IAQ indicator, in class and lunch rooms; ii) assess indoor comfort parameters–temperature (T) and relative humidity (RH); and iii) analyse them according to guidelines and references for IAQ, comfort and children's health. Indoor continuous measurements were performed. Non-compliances with guidelines were found in comfort parameters, which could cause discomfort situations and also microbial proliferation. Exceedances in CO{sub 2} concentrations were also found and they were caused by poor ventilation and high classroom occupation. More efficient ventilation and control of comfort parameters, as well as to reduce occupation by reviewing Portuguese legislation on that matter, would certainly improve IAQ and comfort in nurseries and consequently safeguard children's health. - Highlights: • High occupation and poor ventilation were main determinants of IAQ in nurseries. • T and RH indoor values found in nurseries are likely to cause thermal discomfort. • Building characteristics and an inadequate ventilation determined T and RH values. • High CO{sub 2} concentrations found could indicate accumulation of other air pollutants.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Rare earth elements in human and animal health: State of art and research priorities

Background: A number of applications have been developed using rare earth elements (REE), implying several human exposures and raising unsolved questions as to REE-associated health effects. Methods: A MedLine survey was retrieved from early reports (1980s) up to June 2015, focused on human and animal exposures to REE. Literature from animal models was selected focusing on REE-associated health effects. Results: Some REE occupational exposures, in jobs such as glass polishers, photoengravers and movie projectionists showed a few case reports on health effects affecting the respiratory system. No case-control or cohort studies of occupational REE exposures were retrieved. Environmental exposures have been biomonitored in populations residing in REE mining areas, showing REE accumulation. The case for a iatrogenic REE exposure was raised by the use of gadolinium-based contrast agents for nuclear magnetic resonance. Animal toxicity studies have shown REE toxicity, affecting a number of endpoints in liver, lungs and blood. On the other hand, the use of REE as feed additives in livestock is referred as a safe and promising device in zootechnical activities, possibly suggesting a hormetic effect both known for REE and for other xenobiotics. Thus, investigations on long-term exposures and observations are warranted. Conclusion: The state of art provides a limited definition of the health effects in occupationally or environmentally REE-exposed human populations. Research priorities should be addressed to case-control or cohort studies of REE-exposed humans and to life-long animal experiments. - Highlights: • An extensive number of activities have been developed utilizing rare earth elements (REE). • The literature of REE-associated health effects in humans, and on animal studies is reviewed. • The main literature gaps are discussed, in epidemiological and in animal studies. • Prospects studies are suggested, aimed at evaluating long-term effects of REE exposures. • The relevance of REE-related hormesis, speciation and acidic pollution are discussed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

The role of B7 costimulation in benzene immunotoxicity and its potential association with cancer risk

Highlights: • Benzene occupational exposure decreases the B7.1 and B7.2 gene and protein expressions. • Benzene occupational exposure decreases the p53 gene expression. • B7.1, B7.2 and p53 gene expressions were associated among each other. Benzene is a recognized human carcinogen; however, there are still some gaps in the knowledge regarding the mechanism of toxicity of this organic solvent and potential early biomarkers for the damage caused by it. In a previous study, our research group demonstrated that the adhesion molecules of the immune system (B7.1 and B7.2) could be potential biomarkers in the early detection of immunotoxicity caused by benzene exposure. Therefore, this study was developed to deepen the understanding regarding this important topic, aiming to contribute to the comprehension of the benzene toxicity mechanism mediated by B7.1 and B7.2 and its potential association with the risk of carcinogenicity. B7.1 and B7.2 protein expression in blood monocytes and B7.1 and B7.2 gene expression in PBMCs were evaluated. Additionally, complement C3 and C4 levels in serum were measured, as well as p53 gene expression in PBMCs. Seventy-four gas station workers (GSW group) and 71 non-occupationally exposed subjects (NEG) were evaluated. Our results demonstrated decreased levels of B7.1 and B7.2 protein and gene expression in the GSW group compared to the NEG (n = 71) (p < 0.01). Along the same lines, decreased levels of the complement system were observed in the GSW group (p < 0.01), demonstrating the impairment of this immune system pathway as well. Additionally, a reduction was observed in p53 gene expression in the GSA group (p < 0.01). These alterations were associated with both the benzene exposure biomarker evaluated, urinary trans, trans-muconic acid, and with exposure time (p < 0.05). Moreover, strong correlations were observed between the gene expression of p53 vs. B7.1 (r = 0.830; p < 0.001), p53 vs. B7.2 (r = 0.685; p < 0.001), and B7.1 vs. B7.2 (r = 0.702; p < 0.001). Taken together, these results demonstrate that the immune system co-stimulatory molecule pathway is affected by benzene exposure. Also, the decrease in p53 gene expression, even at low exposure levels, reinforces the carcinogenicity effect of benzene in this pathway. Therefore, our results suggest that the promotion of immune evasion together with a decrease in p53 gene expression may play an important role in the benzene toxicity mechanism. However, further and targeted studies are needed to confirm this proposition.

02 PETROLEUM↗
DOE OSTI2020

Patterned anodes with sub-millimeter spatial resolution for large-area MCP-based photodetector systems

Micro-channel-plate-based photo-detectors are unique in being capable of covering very large areas such as those required in elementary particle and nuclear physics, while providing sub-millimeter space resolution, time resolutions of less than 10 picoseconds for charged particles, and time resolutions of 30 psec–50 psec for single photons. In such systems the electronic channel count is a major cost driver. Incorporating a capacitively-coupled anode allows the use of external pickup electrodes with patterns of individual channels optimized for occupancy, rate, and time/space resolution. The signal pickup antenna can be economically implemented as a printed circuit card with a 2-dimensional array of pads for high-occupancy/high-rate applications such as in particle colliders and medical imaging, or a 1-dimensional array of strips for a lower channel count in low-occupancy/low-rate applications such as large neutrino detectors. In this paper we present pad patterns that enhance signal-sharing between pads to lower the channel count per unit area in large-area systems by factors up to 4, while maintaining spatial resolutions of approximately 100 to 200 μ m for charged particles and 400 to 1000 μ m for single photons. Patterns that use multiple signal layers in the signal-pickup board can lower the channel count even further, moving the scaling behavior in the number of pads versus total area from quadratic to linear.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

The human dimensions of energy use in buildings: A review

The “human dimensions” of energy use in buildings refer to the energy-related behaviors of key stakeholders that affect energy use over the building life cycle. Stakeholders include building designers, operators, managers, engineers, occupants, industry, vendors, and policymakers, who directly or indirectly influence the acts of designing, constructing, living, operating, managing, and regulating the built environments, from individual building up to the urban scale. Among factors driving high-performance buildings, human dimensions play a role that is as significant as that of technological advances. However, this factor is not well understood, and, as a result, human dimensions are often ignored or simplified by stakeholders. This work presents a review of the literature on human dimensions of building energy use to assess the state-of-the-art in this topic area. The paper highlights research needs for fully integrating human dimensions into the building design and operation processes with the goal of reducing energy use in buildings while enhancing occupant comfort and productivity. This research focuses on identifying key needs for each stakeholder involved in a building's life cycle and takes an interdisciplinary focus that spans the fields of architecture and engineering design, sociology, data science, energy policy, codes, and standards to provide targeted insights. Greater understanding of the human dimensions of energy use has several potential benefits including reductions in operating cost for building owners; enhanced comfort conditions and productivity for building occupants; more effective building energy management and automation systems for building operators and energy managers; and the integration of more accurate control logic into the next generation of human-in-the-loop technologies. The review concludes by summarizing recommendations for policy makers and industry stakeholders for developing codes, standards, and technologies that can leverage the human dimensions of energy use to reliably predict and achieve energy use reductions in the residential and commercial buildings sectors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2016

Fibrosis biomarkers in workers exposed to MWCNTs

Multi-walled carbon nanotubes (MWCNT) with their unique physico-chemical properties offer numerous technological advantages and are projected to drive the next generation of manufacturing growth. As MWCNT have already found utility in different industries including construction, engineering, energy production, space exploration and biomedicine, large quantities of MWCNT may reach the environment and inadvertently lead to human exposure. This necessitates the urgent assessment of their potential health effects in humans. The current study was carried out at NanotechCenter Ltd. Enterprise (Tambov, Russia) where large-scale manufacturing of MWCNT along with relatively high occupational exposure levels was reported. The goal of this small cross-sectional study was to evaluate potential biomarkers during occupational exposure to MWCNT. All air samples were collected at the workplaces from both specific areas and personal breathing zones using filter-based devices to quantitate elemental carbon and perform particle analysis by TEM. Biological fluids of nasal lavage, induced sputum and blood serum were obtained from MWCNT-exposed and non-exposed workers for assessment of inflammatory and fibrotic markers. It was found that exposure to MWCNTs caused significant increase in IL-1β, IL6, TNF-α, inflammatory cytokines and KL-6, a serological biomarker for interstitial lung disease in collected sputum samples. Moreover, the level of TGF-β1 was increased in serum obtained from young exposed workers. Overall, the results from this study revealed accumulation of inflammatory and fibrotic biomarkers in biofluids of workers manufacturing MWCNTs. Therefore, the biomarkers analyzed should be considered for the assessment of health effects of occupational exposure to MWCNT in cross-sectional epidemiological studies. - Highlights: • The effects of MWCNT exposure in humans remain unclear. • We found increased KL-6/TGF-β levels in the biofluids of MWCNT-exposed workers. • Inflammatory cytokines content was also increased in these workers. • The identified markers could be useful for potential health surveillance in exposed populations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Kinetic Analysis and Quantification of [ 11 C]Martinostat for in Vivo HDAC Imaging of the Brain

We report that epigenetic mechanisms mediated by histone deacetylases (HDACs) have been implicated in a wide-range of CNS disorders and may offer new therapeutic opportunities. In vivo evaluation of HDAC density and drug occupancy has become possible with [ 11 C]Martinostat, which exhibits selectivity for a subset of class I/IIb HDAC enzymes. In this study, we characterize the kinetic properties of [ 11 C]Martinostat in the nonhuman primate (NHP) brain in preparation for human neuroimaging studies. The goal of this work was to determine whether classic compartmental analysis techniques were appropriate and to further determine if arterial plasma is required for future NHP studies. Using an arterial plasma input function, several analysis approaches were evaluated for robust outcome measurements. [ 11 C]Martinostat showed high baseline distribution volume (V T ) ranging from 29.9 to 54.4 mL/cm 3 in the brain and large changes in occupancy (up to 99%) with a blocking dose approaching full enzyme saturation. An averaged nondisplaceable tissue uptake (VND) of 8.6 ± 3.7 mL/cm 3 suggests high specific binding of [ 11 C]Martinostat. From a two-tissue compartment model, [ 11 C]Martinostat exhibits a high K 1 (averaged K 1 of 0.65 mL/cm 3 /min) and a small k 4 (average of 0.0085 min –1 ). In conclusion, our study supports that [ 11 C]Martinostat can be used to detect changes in HDAC density and occupancy in vivo and that simplified analysis not using arterial blood could be appropriate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Composite fermions in medium: Extending the Lipkin model

The role of phase space occupation effects for the formation of twoand three-particle bound states in a dense medium is investigated within an algebraic approach suitable for systems with short-range interactions. It is shown that for two-fermion bound states due to the account of the exchange symmetry (phase space occupation) effect (Pauli blocking) in a dense medium the binding energy is reduced and vanishes at a critical density (Mott effect). For three-fermion bound states, within a Faddeev equation approach, the intermediate formation of pair correlations leads to the representation as a suitably symmetrized fermion-boson bound state. It is shown that the Bose enhancement of fermion pairs can partially compensate the Pauli blocking between the fermions. This leads to the general result obtained by algebraic methods: three-fermion bound states in a medium with high phase space occupation appear necessarily as Borromean states beyond the Mott density of the two-fermion bound state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Mini-Split Heat Pump Evaluation and Zero Energy Ready Home Support

This project was created from a partnership between the U.S. Department of Energy’s (DOE’s) Building America research team IBACOS, Inc. and Imagine Homes, a production homebuilder of high-performance homes in San Antonio, Texas—a hot-humid climate. The primary purpose was to evaluate the performance of a multihead mini-split heat pump (MSHP) space-conditioning system, which consists of ducted and ductless indoor units, in maintaining uniform comfort in an occupied test house. The research team evaluated the MSHP space-conditioning strategy for its effectiveness in achieving uniform temperature and relative humidity (RH) levels throughout the test house and for overall constructability and cost. This evaluation was based on data that were collected from short-term tests and monitoring during 1 year of occupancy, as well as from builder and occupant feedback. Design considerations for integrating an MSHP system into the builder’s full range of production home designs were also explored, with a focus on minimizing the cost and complexity of the system design while meeting the thermal loads of the house and providing occupant comfort according to ANSI/ASHRAE Standard 55-2010 (ASHRAE 2010a).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Restrictive spirometry pattern among construction trade workers

Spirometry-based studies of occupational lung disease have mostly focused on obstructive or mixed obstructive/restrictive outcomes. We wanted to determine if restrictive spirometry pattern (RSP) is associated with occupation and increased mortality. Study participants included 18,145 workers with demographic and smoking data and repeatable spirometry. The mortality analysis cohort included 15,445 workers with known vital status and cause of death through December 31, 2016. Stratified analyses explored RSP prevalence by demographic and clinical variables and trade. Log-binomial regression models explored RSP risk factors while controlling for important confounders such as smoking, obesity, and comorbidities. Cox regression models explored mortality risk by spirometry category. Prevalence of RSP was very high (28.6%). Mortality hazard ratios for RSP were 1.50 for all causes, 1.86 for cardiovascular diseases, 2.31 for respiratory diseases, and 1.66 for lung cancer. All construction trades except painters, machinists, and roofers had significantly elevated risk for RSP compared to our internal reference group. RSP was significantly associated with both parenchymal and pleural changes seen by chest X-ray. Construction trade workers are at significantly increased risk for RSP independent of obesity. Individuals with RSP are at increased risk for all-cause mortality as well as mortality attributable to respiratory diseases, cardiovascular diseases, and lung cancer. RSP deserves greater attention in occupational medicine and epidemiology.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Quantitative Analysis of HAADF–STEM Images of MoVTeTaO M1 Phase Catalyst for Propane Ammoxidation to Acrylonitrile

Abstract High‐angle annular dark‐field scanning transmission electron microscopy (HAADF–STEM) image simulations were performed to determine accurate metal distributions in the MoVTeTaO M1 phase catalyst for propane ammoxidation. QSTEM simulation, based on a multislice method with the frozen phonon approximation, was chosen because of the excellent agreement between experimental and simulated HAADF–STEM images. This simulation method successfully provided accurate metal distributions in the MoVTeTaO M1 phase and indicated significantly lower V occupancies of the linking sites 1, 2, 3, 4, and 7, and higher Ta occupancy in site 9 than the previously reported metal occupancies. This novel methodology for accurate HAADF–STEM image analysis is a valuable tool for accurate analysis of local chemical compositions in a wide range of ordered catalytic materials.

Woo, Jungwon↗