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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Attributing Historical Changes in Probabilities of Record-Breaking Daily Temperature and Precipitation Extreme Events

Here, we describe two unprecedented large (100-member), longterm (61-year) ensembles based on MRI-AGCM3.2, which were driven by historical and non-warming climate forcing. These ensembles comprise the "Database for Policy Decision making for Future climate change (d4PDF)". We compare these ensembles to large ensembles based on another climate model, as well as to observed data, to investigate the influence of anthropogenic activities on historical changes in the numbers of record-breaking events, including: the annual coldest daily minimum temperature (TNn), the annual warmest daily maximum temperature (TXx) and the annual most intense daily precipitation event (Rx1day). These two climate model ensembles indicate that human activity has already had statistically significant impacts on the number of record-breaking extreme events worldwide mainly in the Northern Hemisphere land. Specifically, human activities have altered the likelihood that a wider area globally would suffer record-breaking TNn, TXx and Rx1day events than that observed over the 2001- 2010 period by a factor of at least 0.6, 5.4 and 1.3, respectively. However, we also find that the estimated spatial patterns and amplitudes of anthropogenic impacts on the probabilities of record-breaking events are sensitive to the climate model and/or natural-world boundary conditions used in the attribution studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Implementation of Remote 3-Dimensional Image Guided Radiation Therapy Quality Assurance for Radiation Therapy Oncology Group Clinical Trials

Purpose: To report the process and initial experience of remote credentialing of three-dimensional (3D) image guided radiation therapy (IGRT) as part of the quality assurance (QA) of submitted data for Radiation Therapy Oncology Group (RTOG) clinical trials; and to identify major issues resulting from this process and analyze the review results on patient positioning shifts. Methods and Materials: Image guided radiation therapy datasets including in-room positioning CT scans and daily shifts applied were submitted through the Image Guided Therapy QA Center from institutions for the IGRT credentialing process, as required by various RTOG trials. A centralized virtual environment is established at the RTOG Core Laboratory, containing analysis tools and database infrastructure for remote review by the Physics Principal Investigators of each protocol. The appropriateness of IGRT technique and volumetric image registration accuracy were evaluated. Registration accuracy was verified by repeat registration with a third-party registration software system. With the accumulated review results, registration differences between those obtained by the Physics Principal Investigators and from the institutions were analyzed for different imaging sites, shift directions, and imaging modalities. Results: The remote review process was successfully carried out for 87 3D cases (out of 137 total cases, including 2-dimensional and 3D) during 2010. Frequent errors in submitted IGRT data and challenges in the review of image registration for some special cases were identified. Workarounds for these issues were developed. The average differences of registration results between reviewers and institutions ranged between 2 mm and 3 mm. Large discrepancies in the superior-inferior direction were found for megavoltage CT cases, owing to low spatial resolution in this direction for most megavoltage CT cases. Conclusion: This first experience indicated that remote review for 3D IGRT as part of QA for RTOG clinical trials is feasible and effective. The magnitude of registration discrepancy between institution and reviewer was presented, and the major issues were investigated to further improve this remote evaluation process.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

The Biosurveillance Analytics Resource Directory (BARD): Facilitating the use of epidemiological models for infectious disease surveillance

Epidemiological modeling for infectious disease is important for disease management and its routine implementation needs to be facilitated through better description of models in an operational context. A standardized model characterization process that allows selection or making manual comparisons of available models and their results is currently lacking. A key need is a universal framework to facilitate model description and understanding of its features. Los Alamos National Laboratory (LANL) has developed a comprehensive framework that can be used to characterize an infectious disease model in an operational context. The framework was developed through a consensus among a panel of subject matter experts. In this paper, we describe the framework, its application to model characterization, and the development of the Biosurveillance Analytics Resource Directory (BARD; http://brd.bsvgateway.org/brd/), to facilitate the rapid selection of operational models for specific infectious/communicable diseases. We offer this framework and associated database to stakeholders of the infectious disease modeling field as a tool for standardizing model description and facilitating the use of epidemiological models.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

SU-F-BRD-11: Prediction of Dosimetric Endpoints From Patient Geometry Using Neural Nets

Purpose: The previously-published overlap volume histogram (OVH) technique lends itself naturally to prediction of the dose received by a given volume of tissue (e.g. D90) in intensity-modulated radiotherapy (IMRT) treatment plans. Here we extend the OVH technique using artificial neural networks in order to predict the volume of tissue receiving a given dose (e.g. V90) in both prostate IMRT and conventional breast radiotherapy. Methods: Twenty-nine prostate treatment plans and forty-three breast treatment plans were analyzed. The spatial relationships between the prostate and rectum and between the breast and ipsilateral lung were characterized using OVHs. The OVH is a cumulative histogram representing the fractional volume of the risk organ overlapped by a series of isotropic expansions of the planning target volume (PTV). Seven cases were identified as outliers and replanned. OVH points were used as inputs to a one hidden layer feed forward artificial neural network with quality parameters of the corresponding plan, such as the rectum V50, as targets. A 3-fold cross-validation was used to estimate the prediction error. Results: The root mean square (RMS) error between the predicted rectum V50s and the planned values was 2.3, which was 35% of the standard deviation of V50 for the twenty-nine plans. The RMS error of prediction of V20 of the ipsilateral lung in breast cases was 3.9, which was 90% of the standard deviation of the V20 values in the breast plan database. Conclusion: This study demonstrates that artificial neural nets can be used to extend the OVH technique to predict dosimetric endpoints taking the form of a volume receiving a given dose, rather than the minimum dose received by a given volume. Prediction of ipsilateral lung dose in breast radiotherapy using the OVH technique remains a work in progress.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Predictive LES Modeling and Validation of High-Pressure Turbulent Flames and Flashback in Hydrogen-enriched Gas Turbines

The overall objective of this project is to make advances in large-eddy simulation modeling of swirl-flame flashback at elevated pressure, where the reactants can be premixed or stratified, and composed of methane enriched with hydrogen. The modeling effort was conducted with a companion experimental validation effort that focused on high-speed measurements of flashback in a model swirl-flame combustor. The modeling effort focused on the development of manifold-based combustion model for flashback simulations. The main complexity in this configuration comes from the flames’ propagation through a stratified fuel-air mixture along with heat loss near the walls. For this purpose, a non-adiabatic flamelet model was developed and tested using canonical flow configurations. Further, extensive validation in premixed configurations is used to establish the model’s accuracy in capturing heat loss and flame propagation. Finally, the model was tested using the UT flame flashback experiment, and was shown to accurately capture the flame flashback process. The end products from this work are a) a full validated flameout-based approach for modeling flame flashback; b) a complete implementation of the model in the open source OpenFOAM framework, which has been made available to both industry and academia; c) an extensive suite of validation studies performed using the OpenFOAM solver. In addition, new techniques for flame modeling, subfilter modeling of scalars, and simulation of low Mach number flows were developed and tested. In the experimental validation effort, flashback was studied in a premixed and stratified swirl flame by using high-speed imaging diagnostics. Fuels tested included CH 4 enriched with H 2 , with H 2 enrichment up to 84% by volume. These flashback experiments are conducted at pressures ranging from 1 to 5 atm. A swirler-based fuel-injection system was used to create the fuel-air stratification in the radial direction. For the high-pressure measurements, an optically accessible elevated pressure chamber was used. The spatial distribution of the equivalence ratio under non-reacting conditions was characterized using planar laser-induced fluorescence with acetone as the fuel tracer. It was observed that fuel-air pockets were distributed across the mixing tube width, although in an average sense, the fuel-air mixture was radially stratified. The global behavior of upstream flame propagation was investigated for different levels of hydrogen-enrichment. For stratified hydrogen-rich flashback, the propagation path of the flame changed from the inner wall to outer wall, which was induced by the faster chemistry of stoichiometric mixtures that are frequently present near the outer wall. This behavior of hydrogen-rich flashback persists even at elevated pressures up to 5 atm, although the propagation of the flame occurs as a wide flame tongue as opposed to the acute-tipped flame structures present in the atmospheric cases. The end product of the experimental effort is greatly improved knowledge of flashback physics and a unique database that can be used for model validation.

08 HYDROGEN↗
DOE OSTI2018

Experimentally Validated Numerical Models of Non-Isothermal Turbulent Mixing in High Temperature Reactors

In the Very High Temperature Reactor (VHTR), the non-uniform heat generation and flow maldistribution of coolant in the core generates conditions leading into the lower plenum with many jets at different temperatures and velocities. The hope is that the combined flow becomes fully mixed in a short distance so that the fluctuating temperatures in the mixing region do not cause unwanted thermal stresses in the supporting structures. These cyclic thermal stresses can cause degradation of the wall microstructure including crack initiation and growth, ultimately leading to the fatigue failure in the lower plenum, and can be accelerated by the high temperature environment in the VHTR. The focus of this project was to provide experimental data for future validation of computational efforts aimed at capturing the turbulent mixing in the lower plenum. Computational fluid dynamics (CFD) is also used as part of this effort to assess the requirements to model fundamental flows with application to the lower plenum as well at the applied flow conditions that mimic the experimental facilities. These efforts will lay the groundwork for future incorporation of stress analysis as well as fatigue and failure studies for multiple VHTR components. An additional emphasis is placed on reduced order models (ROM) using canonical flows, which will help to balance computational expense and accuracy and enable future work in uncertainty quantification. The flow in the lower plenum is extremely complex with hundreds of cooling jets entering and then being forced to change directions by 90° while navigating through an array of cylindrical support posts. Generating experimental data for such a complicated flow is difficult, not to mention that the computational requirements to generate an adequate temporal and spatial sampling is extremely expensive and time consuming. Therefore, the ultimate focus of this research is a “unit cell” which consists of six jets in the presence of a crossflow, and seven cylindrical support posts. It is scaled to achieve similar ranges of key dimensionless numbers. This serves to mimic flow conditions in different regions of the lower plenum by adjusting velocities, temperatures, and orientations, and represents a compromise between the complexity inside the full-scale application and the ideal conditions of a more fundamental study. In addition to the unit cell experiments and simulations, the complex flows in the VHTR lower plenum are broken down into a number of simplified (in some cases even fundamental) flows, two of which are turbulent jets and flow past cylinders. Each of these are studied, computationally and experimentally for isothermal and non-isothermal conditions. Flows where trusted experimental data is available in the literature (e.g., turbulent free jet), additional experiments are not needed. The result of these efforts is a database of experimental data and multiple computational studies, which provide an outlook to the requirements, needed to capture turbulent mixing flow physics The ROM results provide assessments for appropriate resource-light models that balance accuracy with reduced computational burdens.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

LAMOST Time-Domain survey: first results of four K2 plates

From Oct. 2019 to Apr. 2020, LAMOST performed a time-domain (TD) spectroscopic survey of four K2 plates with both low- and medium-resolution observations. The low-resolution spectroscopic survey acquired 282 exposures ( ≈ 46.6 h) over 25 nights, yielding a total of about 767 000 spectra, and the medium-resolution survey took 177 exposures ( ≈ 49.1 h) over 27 nights, collecting about 478 000 spectra. More than 70%/50% of low-resolution/medium-resolution spectra have signal-to-noise ratio higher than 10. We determine stellar parameters (e.g., T eff , log g, [Fe/H]) and radial velocity (RV) with different methods, including LASP, DD-Payne and SLAM. In general, these parameter estimations from different methods show good agreement, and the stellar parameter values are consistent with those of APOGEE. We use the Gaia DR2 RV values to calculate a median RV zero point (RVZP) for each spectrograph exposure by exposure, and the RVZP-corrected RVs agree well with the APOGEE data. The stellar evolutionary and spectroscopic masses are estimated based on the stellar parameters, multi-band magnitudes, distances and extinction values. Finally, we construct a binary catalog including about 2700 candidates by analyzing their light curves, fitting the RV data, calculating the binarity parameters from medium-resolution spectra and cross-matching the spatially resolved binary catalog from Gaia EDR3. In conclusion, the LAMOST TD survey is expected to represent a breakthrough in various scientific topics, such as binary systems, stellar activity, stellar pulsation, etc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Annual Fossil-Fuel CO2 Emissions: Mass of Emissions Gridded by One Degree Latitude by One Degree Longitude (NDP-058.2013)

The 2013 version of this database presents a time series recording 1° latitude by 1° longitude CO2 emissions in units of million metric tons of carbon per year from anthropogenic sources for 1751-2010. Detailed geographic information on CO2 emissions can be critical in understanding the pattern of the atmospheric and biospheric response to these emissions. Global, regional, and national annual estimates for 1751 through 2010 were published earlier (Boden et al. 2013). Those national, annual CO2 emission estimates were based on statistics about fossil-fuel burning, cement manufacturing and gas flaring in oil fields as well as energy production, consumption, and trade data, using the methods of Marland and Rotty (1984). The national annual estimates were combined with gridded 1° data on political units and 1984 human populations to create the new gridded CO2 emission time series. The same population distribution was used for each of the years as proxy for the emission distribution within each country. The implied assumption for that procedure was that per capita energy use and fuel mixes are uniform over a political unit. The consequence of this first-order procedure is that the spatial changes observed over time are solely due to changes in national energy consumption and nation-based fuel mix. Increases in fossil-fuel CO2 emissions over time are apparent for most areas.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Annual Fossil-Fuel CO2 Emissions: Mass of Emissions Gridded by One Degree Latitude by One Degree Longitude (NDP-058.2015)

The 2015 version of this database presents a time series recording 1° latitude by 1° longitude CO2 emissions in units of million metric tons of carbon per year from anthropogenic sources for 1751-2011. Detailed geographic information on CO2 emissions can be critical in understanding the pattern of the atmospheric and biospheric response to these emissions. Global, regional, and national annual estimates for 1751 through 2011 were published earlier (Boden et al. 2015). Those national, annual CO2 emission estimates were based on statistics about fossil-fuel burning, cement manufacturing and gas flaring in oil fields as well as energy production, consumption, and trade data, using the methods of Marland and Rotty (1984). The national annual estimates were combined with gridded 1° data on political units and 1984 human populations to create the new gridded CO2 emission time series. The same population distribution was used for each of the years as proxy for the emission distribution within each country. The implied assumption for that procedure was that per capita energy use and fuel mixes are uniform over a political unit. The consequence of this first-order procedure is that the spatial changes observed over time are solely due to changes in national energy consumption and nation-based fuel mix. Increases in fossil-fuel CO2 emissions over time are apparent for most areas.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Data and scripts associated with a manuscript investigating dissolved organic matter and microbial community linkages across seven globally distributed rivers

This data package is associated with the publication “Meta-metabolome ecology reveals that geochemistry and microbial functional potential are linked to organic matter development across seven rivers” submitted to Science of the Total Environment. This data package includes the data necessary to replicate the analyses presented within the manuscript to investigate dissolved organic matter (DOM) development across broad spatial distances and within divergent biomes. Specifically, we included the Fourier transform ion cyclotron mass spectrometry (FTICR-MS) data, geochemistry data, annotated metagenomic data, and results from ecological null modeling analyses in this data package. Additionally, we included the scripts necessary to generate the figures from the manuscript. Complete metagenomic data associated with this data package can be found at the National Center for Biotechnology (NCBI) under Bioproject PRJNA946291. This dataset consists of (1) four folders; (2) a file-level metadata (flmd) file; (3) a data dictionary (dd) file; (4) a factor sheet describing samples; and (5) a readme. The FTICR Data folder contains (1) the processed Fourier transform ion cyclotron mass spectrometry (FTICR-MS) data; (2) a transformation-weighted characteristics dendrogram generated from the FTICR-MS data; and (3) the script used to generate all FTICR-MS related figures. The Geochemical Data folder contains (1) the single geochemistry data file and (2) the R script responsible for generating associated figures. The Metagenomic Data folder contains (1) annotation information across different levels; (2) carbohydrate active enzyme (CAZyme) information from the dbCAN database (Yin et al., 2012); (3) phylogenetic tree data (FASTAs, alignments, and tree file); and (4) the scripts necessary to analyze all of these data and generate figures. The Null Modeling Data folder contains (1) data generated during null modeling for each river and all rivers combined and (2) the R scripts necessary to process the data. All files are .csv, .pdf, .tsv, .tre, .faa, .afa, .tree, or .R.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

PV Rooftop Database for Puerto Rico (PVRDB-PR)

The National Renewable Energy Laboratory's (NREL) PV Rooftop Database for Puerto Rico (PVRDB-PR) is a lidar-derived, geospatially-resolved dataset of suitable roof surfaces and their PV technical potential for virtually all buildings in Puerto Rico. The dataset can be downloaded at the AWS S3 explorer page. The GitHub documentation page provides a description of the dataset with methods and assumptions. The Puerto Rico Solar-For-All dataset provides Census Tract level estimates of residential low-to-moderate income (LMI) PV rooftop technical potential as well as solar electric bill savings potential for LMI communities at the municipality level.

Array↗
DOE OSTI2023

Toward Improved Regional Hydrological Model Performance Using State-Of-The-Science Data-Informed Soil Parameters

Accurate soil moisture and streamflow data are an aspirational need of many hydrologically relevant fields. Model simulated soil moisture and streamflow hold promise but models require validation prior to application. Calibration methods are commonly used to improve model fidelity but misrepresentation of the true dynamics remains a challenge. In this study, we leverage soil parameter estimates from the Soil Survey Geographic (SSURGO) database and the probability mapping of SSURGO (POLARIS) to improve the representation of hydrologic processes in the Weather Research and Forecasting Hydrological modeling system (WRF-Hydro) over a central California domain. Our results show WRF-Hydro soil moisture exhibits increased correlation coefficients ( r ), reduced biases, and increased Kling-Gupta Efficiencies (KGEs) across seven in situ soil moisture observing stations after updating the model's soil parameters according to POLARIS. Compared to four well-established soil moisture data sets including Soil Moisture Active Passive data and three Phase 2 North American Land Data Assimilation System land surface models, our POLARIS-adjusted WRF-Hydro simulations produce the highest mean KGE (0.69) across the seven stations. More importantly, WRF-Hydro streamflow fidelity also increases, especially in the case where the model domain is set up with SSURGO-informed total soil thickness. The magnitude and timing of peak flow events are better captured, r increases across nine United States Geological Survey stream gages, and the mean KGE across seven of the nine gages increases from 0.12 to 0.66. Our pre-calibration parameter estimate approach, which is transferable to other spatially distributed hydrological models, can substantially improve a model's performance, helping reduce calibration efforts and computational costs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Increased Occurrence of Large–Scale Windthrows Across the Amazon Basin

Convective storms with strong downdrafts create windthrows: snapped and uprooted trees that locally alter the structure, composition, and carbon balance of forests. Comparing Landsat imagery from subsequent years, we documented temporal and spatial variation in the occurrence of large (≥30 ha) windthrows across the Amazon basin from 1985 to 2020. Over 33 individual years, we detected 3179 large windthrows. Windthrow density was greatest in the central and western Amazon regions, with ~33% of all events occurring in ~3% of the monitored area. Return intervals for large windthrows in the same location of these “hotspot” regions are centuries to millennia, while over the rest of the Amazon they are >10,000 years. Our data demonstrate a nearly 4–fold increase in windthrow number and affected area between 1985 (78 windthrows and 6,900 ha) and 2020 (264 events and 32,170 ha), with more events of >500 ha size since 1990. Such extremely large events (>500 ha up to 2,543 ha) are responsible for interannual variation in the overall median (84 ± 5.2 ha; ±95% CI) and mean (147 ± 13 ha) windthrow area, but we did not find significant temporal trends in the size distribution of windthrows with time. Our results document increased damage from convective storms over the past 40 years in the Amazon, filling a gap in temporal records for tropical regions. Our publicly accessible large windthrow database provides a valuable tool for exploring dynamic conditions leading to damaging storms and their ecological impact on Amazon forests.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Greenhouse Gas Laser Imaging Tomography Experiment (GreenLITE): Evaluation of a new method to look at high resolution spatial/temporal distributions of carbon over key sub km sites

Recently a new laser based approach for measuring area with potential for producing 2D estimates of the concentration spatial distribution has been developed through a cooperative agreement with the National Energy and Technology Laboratory of the Department of Energy, Exelis Inc. and AER Inc. The new approach is based on a pair of continuous wave intensity modulated laser absorption spectrometer transceivers, combined with a series of retro reflectors located around the perimeter of the area being monitored. The main goal of this cooperative agreement is monitoring, reporting and verification for ground carbon capture and storage projects. The system was recently tested at the Zero Emission Research and Technology site in Bozeman, MT, with underground leak rates ranging from 0.1 – 0.3 metric ton per day (T/d), as well as a 0.8 T/d surface release. Over 200 hours of data were collected over a rectangular grid 180m x 200m between August 18th and September 9th. In addition, multiple days of in situ data were acquired for the same site, using a Licor gas analyzer systems. Initial comparisons between the laser-based system and the in situ agree very well. The system is designed to operate remotely and transmit the data via a 3G/4G connection along with weather data for the site. An all web-based system ingests the data, populates a database, performs the inversion to ppm CO2 using the Line-by-Line Radiative Transfer Model (LBLRTM), and displays plots and statistics for the retrieved data. We will present an overview of the GreenLITE measurement system, outline the retrieval and reconstruction approach, and discuss results from extensive field testing.

Dobler, Jeremy↗
DOE OSTI2013

Properties of polycyclic aromatic hydrocarbons in the northwest photon dominated region OF NGC 7023. I. PAH size, charge, composition, and structure distribution

Polycyclic aromatic hydrocarbon (PAH) emission in the Spitzer Infrared Spectrograph spectral map of the northwest photon dominated region (PDR) in NGC 7023 was analyzed exclusively using PAH spectra from the NASA Ames PAH IR Spectroscopic Database (www.astrochem.org/pahdb). The 5-15 μm spectrum at each pixel is fitted using a non-negative-least-squares fitting approach. The fits are of good quality, allowing decomposition of the PAH emission into four subclasses: size, charge, composition, and hydrogen adjacency (structure). Maps tracing PAH subclass distributions across the region paint a coherent astrophysical picture. Once past some 20 seconds of arc from HD 200775, the emission is dominated by the more stable, large, symmetric, compact PAH cations with smaller, neutral PAHs taking over along the lines-of-sight toward the more distant molecular cloud. The boundary between the PDR and the denser cloud material shows up as a distinct discontinuity in the breakdown maps. Noteworthy is the requirement for PANH cations to fit the bulk of the 6.2 and 11.0 μm features and the indication of PAH photo-dehydrogenation and fragmentation close to HD 200775. Decomposition of the spectral maps into 'principal' subclass template spectra provides additional insight into the behavior of each subclass. However, the general applicability of this computationally more efficient approach is presently undetermined. This is the first time the spectra of individual PAHs are exclusively used to fit the 5-15 μm region and analyze the spatial behavior of the aromatic infrared bands, providing fundamental, new information about astronomical PAH subpopulations including their dependence on, and response to, changes in local conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Effect of extended strain fields on point defect phonon scattering in thermoelectric materials

The design of thermoelectric materials often involves the integration of point defects (alloying) as a route to reduce the lattice thermal conductivity. Classically, the point defect scattering strength follows from simple considerations such as mass contrast and the presence of induced strain fields (e.g. radius contrast, coordination changes). While the mass contrast can be easily calculated, the associated strain fields induced by defect chemistry are not readily predicted and are poorly understood. In this work, we use classical and first principles calculations to provide insight into the strain field component of phonon scattering from isoelectronic point defects. Our results also integrate experimental measurements on bulk samples of SnSe and associated alloys with S, Te, Ge, Sr and Ba. These efforts highlight that the strength and extent of the resulting strain field depends strongly on defect chemistry. Strain fields can have a profound impact on the local structure. For example, in alloys containing Ba, the strain fields have significant spatial extent (1 nm in diameter) and produce large shifts in the atomic equilibrium positions (up to 0.5 A). Such chemical complexity suggests that computational assessment of point defects for thermal conductivity depression should be hindered. However, in this work, we present and verify several computational descriptors that correlate well with the experimentally measured strain fields. Furthermore, these descriptors are conceptually transparent and computationally inexpensive, allowing computation to provide a pivotal role in the screening of effective alloys. The further development of point defect engineering could complement or replace nanostructuring when optimizing the thermal conductivity, offering the benefits of thermodynamic stability, and providing more clearly defined defect chemistry.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2016

Comparing residue clusters from thermophilic and mesophilic enzymes reveals adaptive mechanisms

Understanding how proteins adapt to function at high temperatures is important for deciphering the energetics that dictate protein stability and folding. While multiple principles important for thermostability have been identified, we lack a unified understanding of how internal protein structural and chemical environment determine qualitative or quantitative impact of evolutionary mutations. In this work we compare equivalent clusters of spatially neighboring residues between paired thermophilic and mesophilic homologues to evaluate adaptations under the selective pressure of high temperature. We find the residue clusters in thermophilic enzymes generally display improved atomic packing compared to mesophilic enzymes, in agreement with previous research. Unlike residue clusters from mesophilic enzymes, however, thermophilic residue clusters do not have significant cavities. In addition, anchor residues found in many clusters are highly conserved with respect to atomic packing between both thermophilic and mesophilic enzymes. As a result, the improvements in atomic packing observed in thermophilic homologues are not derived from these anchor residues but from neighboring positions, which may serve to expand optimized protein core regions.

09 BIOMASS FUELS↗
DOE OSTI2016

Investigation of practical initial attenuation image estimates in TOF-MLAA reconstruction for PET/MR

Purpose: Time-of-flight joint attenuation and activity positron emission tomography reconstruction requires additional calibration (scale factors) or constraints during or post-reconstruction to produce a quantitative μ-map. In this work, the impact of various initializations of the joint reconstruction was investigated, and the initial average mu-value (IAM) method was introduced such that the forward-projection of the initial μ-map is already very close to that of the reference μ-map, thus reducing/minimizing the offset (scale factor) during the early iterations of the joint reconstruction. Consequently, the accuracy and efficiency of unconstrained joint reconstruction such as time-of-flight maximum likelihood estimation of attenuation and activity (TOF-MLAA) can be improved by the proposed IAM method. Methods: 2D simulations of brain and chest were used to evaluate TOF-MLAA with various initial estimates which include the object filled with water uniformly (conventional initial estimate), bone uniformly, the average μ-value uniformly (IAM magnitude initialization method), and the perfect spatial μ-distribution but with a wrong magnitude (initialization in terms of distribution). 3D GATE simulation was also performed for the chest phantom under a typical clinical scanning condition, and the simulated data were reconstructed with a fully corrected list-mode TOF-MLAA algorithm with various initial estimates. The accuracy of the average μ-values within the brain, chest, and abdomen regions obtained from the MR derived μ-maps was also evaluated using computed tomography μ-maps as the gold-standard. Results: The estimated μ-map with the initialization in terms of magnitude (i.e., average μ-value) was observed to reach the reference more quickly and naturally as compared to all other cases. Both 2D and 3D GATE simulations produced similar results, and it was observed that the proposed IAM approach can produce quantitative μ-map/emission when the corrections for physical effects such as scatter and randoms were included. The average μ-value obtained from MR derived μ-map was accurate within 5% with corrections for bone, fat, and uniform lungs. Conclusions: The proposed IAM-TOF-MLAA can produce quantitative μ-map without any calibration provided that there are sufficient counts in the measured data. For low count data, noise reduction and additional regularization/rescaling techniques need to be applied and investigated. The average μ-value within the object is prior information which can be extracted from MR and patient database, and it is feasible to obtain accurate average μ-value using MR derived μ-map with corrections as demonstrated in this work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗