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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 721 records · Page 40

Large-Scale Screening of Zeolite Structures for CO2 Membrane Separations

We have conducted large-scale screening of zeolite materials for CO2/CH4 and CO2/N-2 membrane separation applications using the free energy landscape of the guest molecules inside these porous materials. We show how advanced molecular simulations can be integrated with the design of a simple separation process to arrive at a metric to rank performance of over 87 000 different zeolite structures, including the known IZA zeolite structures. Our novel, efficient algorithm using graphics processing units can accurately characterize both the adsorption and diffusion properties of a given structure in just a few seconds and accordingly find a set of optimal structures for different desired purity of separated gases from a large database of porous materials in reasonable wall time. Our analysis reveals that the optimal structures for separations usually consist of channels with adsorption sites spread relatively uniformly across the entire channel such that they feature well-balanced CO2 adsorption and diffusion properties. Our screening also shows that the top structures in the predicted zeolite database outperform the best known zeolite by a factor of 4-7. Finally, we have identified a completely different optimal set of zeolite structures that are suitable for an inverse process, in which the CO2 is retained while CH4 or N-2 is passed through a membrane.

Kim, JH↗

A Proxy Method to Bridge LCA Data Gaps Using Automated Material Classification and Probabilistic Under-Specification

Life cycle assessments (LCAs) are essential for understanding the environmental impacts of material production. However, gaps in life cycle inventory (LCI) data for material and chemical inputs present a key challenge for LCA practitioners, especially in the early design stages. Strategies for filling in these gaps require additional time and expertise, which can hinder the LCA’s completion. This study combined automatic material classification and probabilistic under-specification to create a time-efficient method to fill material LCI data gaps. To illustrate the proposed method, proxy environmental impact distributions were generated using publicly available material LCI data classified into the ChemOnt chemical taxonomy using the open-source chemical classification software ClassyFire. Input materials with data gaps were then classified into the same taxonomy, where proxy environmental impact values could be selected from the available distributions to quickly fill in any data gaps. Although these methods were applied to classify material production processes available in the Federal LCA Commons and Ecoinvent databases, they can be applied to any LCA database. This study shows that classifying materials by their chemical structure produces taxonomies with increased granularity relative to industrial classification, improving the ability of under-specified proxy data to be used for differentiating the environmental impacts of competing designs.

biological databases↗

Minimizing treatment planning errors in proton therapy using failure mode and effects analysis

Purpose: Failure mode and effects analysis (FMEA) is a widely used tool to evaluate safety or reliability in conventional photon radiation therapy. However, reports about FMEA application in proton therapy are scarce. The purpose of this study is to apply FMEA in safety improvement of proton treatment planning at their center. Methods: The authors performed an FMEA analysis of their proton therapy treatment planning process using uniform scanning proton beams. The authors identified possible failure modes in various planning processes, including image fusion, contouring, beam arrangement, dose calculation, plan export, documents, billing, and so on. For each error, the authors estimated the frequency of occurrence, the likelihood of being undetected, and the severity of the error if it went undetected and calculated the risk priority number (RPN). The FMEA results were used to design their quality management program. In addition, the authors created a database to track the identified dosimetric errors. Periodically, the authors reevaluated the risk of errors by reviewing the internal error database and improved their quality assurance program as needed. Results: In total, the authors identified over 36 possible treatment planning related failure modes and estimated the associated occurrence, detectability, and severity to calculate the overall risk priority number. Based on the FMEA, the authors implemented various safety improvement procedures into their practice, such as education, peer review, and automatic check tools. The ongoing error tracking database provided realistic data on the frequency of occurrence with which to reevaluate the RPNs for various failure modes. Conclusions: The FMEA technique provides a systematic method for identifying and evaluating potential errors in proton treatment planning before they result in an error in patient dose delivery. The application of FMEA framework and the implementation of an ongoing error tracking system at their clinic have proven to be useful in error reduction in proton treatment planning, thus improving the effectiveness and safety of proton therapy.

60 APPLIED LIFE SCIENCES↗

The container database? life-cycle management of container inventories at the Hanford site - 15131

Since 2011 the Department of Energy (DOE) Richland Operations Office (DOE-RL) and their contractor CH2M HILL Plateau Remediation Company (CH2M HILL) have worked together to develop a database that provides life-cycle management and control of all CH2M HILL-managed Department of Transportation (DOT) Type A and Industrial Packaging (IP) container assets at the Hanford Site. This powerful tool provides CH2M HILL with the capability to centrally manage container procurement specifications; maintenance requirements; certificates of conformance; certification and test reports; as-built drawings; and information on container status, location, and ownership; and any special characteristics of container assets. The database was originally developed to provide ready access to Type A and IP container supplier and manufacturer Certificates of Conformance (CoCs) and related certification documentation to support onsite shipments in compliance with the Hanford Site Wide Transportation Safety Document (TSD), DOE/RL-2001-0036, as well as regulatory or other requirements. The information is accessed through active links to these documents within the database itself. The database has grown to include links to external supplementary information to support onsite shipments, such as links to authorized tie downs for each package type, approved packaging and transportation commodities, and approved shipping authorizations, and packaging management procedures and checklists. The database is a living databank that is easily tailored to meet user- and site-specific needs as they are identified. It is currently being expanded to include the inventories of all Hanford contractors, as well as other packaging assets, such as specialty drums and packaging commodities. Each upgrade brings efficiencies and cost savings, not only in container inventory management, but also in the areas of work control, waste packaging, waste transportation, and regulatory compliance. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The cardiac dose-sparing benefits of deep inspiration breath-hold in left breast irradiation: a systematic review

Despite technical advancements in breast radiation therapy, cardiac structures are still subject to significant levels of irradiation. As the use of adjuvant radiation therapy after breast-conserving surgery continues to improve survival for early breast cancer patients, the associated radiation-induced cardiac toxicities become increasingly relevant. Our primary aim was to evaluate the cardiac-sparing benefits of the deep inspiration breath-hold (DIBH) technique. An electronic literature search of the PubMed database from 1966 to July 2014 was used to identify articles published in English relating to the dosimetric benefits of DIBH. Studies comparing the mean heart dose of DIBH and free breathing treatment plans for left breast cancer patients were eligible to be included in the review. Studies evaluating the reproducibility and stability of the DIBH technique were also reviewed. Ten studies provided data on the benefits of DIBH during left breast irradiation. From these studies, DIBH reduced the mean heart dose by up to 3.4 Gy when compared to a free breathing approach. Four studies reported that the DIBH technique was stable and reproducible on a daily basis. According to current estimates of the excess cardiac toxicity associated with radiation therapy, a 3.4 Gy reduction in mean heart dose is equivalent to a 13.6% reduction in the projected increase in risk of heart disease. DIBH is a reproducible and stable technique for left breast irradiation showing significant promise in reducing the late cardiac toxicities associated with radiation therapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Prostatic Arterial Embolization Treating Moderate-to-Severe Lower Urinary Tract Symptoms Related to Benign Prostate Hyperplasia: A Meta-Analysis

PurposeTo evaluate the clinical efficiency and safety of PAE treating moderate-to-severe LUTS related to BPH.Materials and MethodsA systematic literature search was performed using PUBMED, EMBASE, Cochrane database of systematic review, and Web of Science, up to April 2016, to identify eligible studies. The Cochrane Collaboration’s RevMan 5.3 was used to analyze the extracted data. Random- or fixed-effect model was selected to fit the pooled out heterogeneity.Results20 eligible studies were included in this meta-analysis. Synthetic data showed that there were statistically significant improvements in IPSS (MD = −13.25; 95% CI −14.81 to −11.69; P < 0.00001), QoL score (MD = −2.34; 95% CI −2.69 to −2.00, P < 0.00001), PSA level (MD = −1.33; 95% CI −1.86 to −0.80; P < 0.00001), PV (MD = −28.00; 95% CI −35.94 to −20.07; P < 0.00001), Qmax (MD = 5.51; 95% CI 4.62 to 6.40; P < 0.00001), and PVR (MD = −67.8; 95% CI −81.35 to −53.60; P < 0.00001). There was no significant difference in IIEF score (MD = 0.93; 95% CI 0.43–1.42; P = 0.07). Major complications following PAE include pain in the perineum, retropubic area, and/or urethra (9.4%), and hematuria (9.0%).ConclusionsPAE should be considered to be the very promising alternative treatment for those who do not want or cannot tolerate surgical treatment, with its benefits on IPSS, QoL score, PSA level, PV, Qmax, and PVR without affecting erectile function.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Machine-learning enabled thermodynamic model for the design of new rare-earth compounds

We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been sparse due to limited availability of reliable datasets. In this work, we developed an ‘in-house’ rare-earth database with more than 600 + compounds, each entry was populated with formation enthalpy and related atomic features using high-throughput density-functional theory (DFT). The SISSO (sure independence screening and sparsifying operator) based machine-learning method with meaningful atomic features was used for training and testing the formation enthalpies of rare earth compounds. The complex lattice function coupled with the machine-learning model was used to explore the effect of transition metal alloying on the energy stability of Ce based cubic Laves phases (MgCu 2 type). The SISSO predictions show good agreement with high-fidelity DFT calculations and X-ray powder diffraction measurements. Our study provides quantitative guidance for compositional considerations within a machine-learning model and discovering new metastable materials. The electronic-structure of Ce-Fe-Cu based compound was also analyzed to get an in-depth understanding of the electronic origin of phase stability. The interpretable analytical models in combination with density-functional theory and experiments provide a fast and reliable design guide for discovering technologically useful materials.

36 MATERIALS SCIENCE↗

Proposed minimal standards for description of methanogenic archaea

Methanogenic archaea are a diverse, polyphyletic group of strictly anaerobic prokaryotes capable of producing methane as their primary metabolic product. It has been over three decades since minimal standards for their taxonomic description have been proposed. In light of advancements in technology and amendments in systematic microbiology, revision of the older criteria for taxonomic description is essential. Most of the previously recommended minimum standards regarding phenotypic characterization of pure cultures are maintained. Electron microscopy and chemotaxonomic methods like whole-cell protein and lipid analysis are desirable but not required. Because of advancements in DNA sequencing technologies, obtaining a complete or draft whole genome sequence for type strains and its deposition in a public database are now mandatory. Genomic data should be used for rigorous comparison to close relatives using overall genome related indices such as average nucleotide identity and digital DNA–DNA hybridization. Phylogenetic analysis of the 16S rRNA gene is also required and can be supplemented by phylogenies of the mcrA gene and phylogenomic analysis using multiple conserved, single-copy marker genes. Additionally, it is now established that culture purity is not essential for studying prokaryotes, and description of Candidatus methanogenic taxa using single-cell or metagenomics along with other appropriate criteria is a viable alternative. The revisions to the minimal criteria proposed here by the members of the Subcommittee on the Taxonomy of Methanogenic Archaea of the International Committee on Systematics of Prokaryotes should allow for rigorous yet practical taxonomic description of these important and diverse microbes.

Microbiology↗

Revision of forensics-relevant nuclear data in Sb 127 β decay

With a half-life of 3.85(5) d, the fission product 127 Sb is potentially useful for the characterization of fallout debris that would be collected for forensic analysis following a hypothetical nuclear event. The β decay of 127 Sb has many characteristic $\gamma$-ray lines, however, the majority of decay strength is concentrated in the three strongest lines near 686, 473, and 784 keV, based on low-precision spectroscopic measurements from decades ago. In a new measurement of 127 Sb β decay, obtained from radiochemical separations of U photofission products, we show that the energies of the 686 and 784 lines are actually shifted lower by 0.8 and 1.1 keV, respectively. Such large discrepancies in the nuclear data inhibit accurate isotopic analyses and have important implications, for example, on the assessment of fission debris that might be collected in the days following a nuclear event. Therefore, a new evaluation of 127 Sb β decay and appropriate revision to the various nuclear databases are warranted. This work reports a new set of $\gamma$-ray energies and relative intensities corresponding to 127 Sb decay.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Reducing Uncertainties in Large-Scale Solar Resource Data: The Impact of Aerosols

This study examines the impact of various aerosol databases on the accuracy of irradiance predictions pertaining to the National Solar Radiation Database (NSRDB) over the Americas. Compared to the Modern-Era Retrospective analysis for Research and Applications, Version 2 (MERRA-2) reanalysis and moderate resolution imaging spectroradiometer (MODIS) space-borne observations, the various improvements that have been made to develop the SOLSUN aerosol database are described, using a monthly temporal resolution and a 4-km spatial resolution. Relative to MERRA-2, these improvements result in lower uncertainty in the solar irradiance components. The most recent version of the NSRDB now uses hourly MERRA-2 aerosol data with bias and elevation correction. This significantly improves the frequency distribution of hourly direct irradiance while having only a small impact on the annual solar resource, as suggested by the validation undertaken here at 12 control sites.

14 SOLAR ENERGY↗

Uncertainties in greenhouse gas emission factors: A comprehensive analysis of switchgrass‐based biofuel production

Abstract This study investigates uncertainties in greenhouse gas (GHG) emission factors related to switchgrass‐based biofuel production in Michigan. Using three life cycle assessment (LCA) databases—US lifecycle inventory (USLCI) database, GREET, and Ecoinvent—each with multiple versions, we recalculated the global warming intensity (GWI) and GHG mitigation potential in a static calculation. Employing Monte Carlo simulations along with local and global sensitivity analyses, we assess uncertainties and pinpoint key parameters influencing GWI. The convergence of results across our previous study, static calculations, and Monte Carlo simulations enhances the credibility of estimated GWI values. Static calculations, validated by Monte Carlo simulations, offer reasonable central tendencies, providing a robust foundation for policy considerations. However, the wider range observed in Monte Carlo simulations underscores the importance of potential variations and uncertainties in real‐world applications. Sensitivity analyses identify biofuel yield, GHG emissions of electricity, and soil organic carbon (SOC) change as pivotal parameters influencing GWI. Decreasing uncertainties in GWI may be achieved by making greater efforts to acquire more precise data on these parameters. Our study emphasizes the significance of considering diverse GHG factors and databases in GWI assessments and stresses the need for accurate electricity fuel mixes, crucial information for refining GWI assessments and informing strategies for sustainable biofuel production.

Kim, Seungdo↗

Athena - Digital Twin and Infrastructure Model [SWR 20-106]

The software provides database access and analysis code for project ATHENA data. In particular, it provides (1) access to the AWS RDS database and (2) supporting code for analysis. Additionally, the software contains all the code related to modeling the Dallas-Fort Worth International Airport (DFW) curbside (CTA modeling) using SUMO simulator. It demonstrates how to install, run and derive useful data from SUMO simulations. We will describe the basic files needed to run a simulation and how those files are generated. The software also has code for generating simulations representing different traffic management policies for DFW and simulating those policies on personal computer or on NREL's Eagle supercomputer. The examples provided are a representation of the DFW airport for curbside dropoff and and pickup.

Severino, Joseph↗

Summer 2012 Testing and Analysis of the Chemical Mixture Methodology – Part I

This report presents the key findings made by the Chemical Mixture Methodology (CMM) project team during the first stage of their summer 2012 testing and analysis of the CMM. The study focused on answering the following questions: • What is the percentage of the chemicals in the CMM Rev 27 database associated with each Health Code Number (HCN)? How does this result influence the relative importance of acute HCNs and chronic HCNs in the CMM data set? • What is the benefit of using the HCN-based approach? Which Modes of Action and Target Organ Effects tend to be important in determining the HCN-based Hazard Index (HI) for a chemical mixture? • What are some of the potential issues associated with the current HCN-based approach? What are the opportunities for improving the performance and/or technical defensibility of the HCN-based approach? How would those improvements increase the benefit of using the HCN-based approach? • What is the Target Organ System Effect approach and how can it be used to improve upon the current HCN-based approach? How does the benefits users would derive from using the Target Organ System Approach compare to the benefits available from the current HCN-based approach? All key research activities were conducted by research interns under the direction and mentorship of PNNL research staff.

chemical mixture methodology↗

Full ribosomal operon sequencing of anaerobic gut fungi (phylum Neocallimastigomycota ): insights on its markers and phylogenetic resolution

The phylogenetic affiliations of anaerobic gut fungi (Neocallimastigomycota) are typically evaluated using single-gene markers. However, this approach often fails to resolve relationships between closely related lineages. To address this issue and identify alternative markers, we created a curated database comprising the complete ribosomal operon sequences of 156 isolates, representing 20 of the 22 recognized genera and two new genus-level clades. Using long-read sequencing, we obtained ~9 kbp operon sequences and developed a robust analysis pipeline. Incorporating both coding genes and non-coding regions (excluding IGS1) improved phylogenetic resolution. This phylogenetic approach successfully resolved the Cyllamyces and Caecomyces clades (hard-to-distinguish genetically), as well as seven analysed Piromyces species. We also scanned the operon for markers that are suitable for short-read sequencing platforms, with the aim of enhancing biodiversity and phylogenetic studies. Notably, the ETS1 genetic region also enabled the distinction between these lineages, indicating its phylogenetic value within the ribosomal operon. The resulting database is a valuable resource for expanding and strengthening phylogenetic frameworks.

High-throughput sequencing↗

Interconnecting heterogeneous database management systems

It is pointed out that there is still a great need for the development of improved communication between remote, heterogeneous database management systems (DBMS). Problems regarding the effective communication between distributed DBMSs are primarily related to significant differences between local data managers, local data models and representations, and local transaction managers. A system of interconnected DBMSs which exhibit such differences is called a network of distributed, heterogeneous DBMSs. In order to achieve effective interconnection of remote, heterogeneous DBMSs, the users must have uniform, integrated access to the different DBMs. The present investigation is mainly concerned with an analysis of the existing approaches to interconnecting heterogeneous DBMSs, taking into account four experimental DBMS projects.

Gligor, V. D.↗

The human role in space (THURIS) applications study. Final briefing

The THURIS (The Human Role in Space) application is an iterative process involving successive assessments of man/machine mixes in terms of performance, cost and technology to arrive at an optimum man/machine mode for the mission application. The process begins with user inputs which define the mission in terms of an event sequence and performance time requirements. The desired initial operational capability date is also an input requirement. THURIS terms and definitions (e.g., generic activities) are applied to the input data converting it into a form which can be analyzed using the THURIS cost model outputs. The cost model produces tabular and graphical outputs for determining the relative cost-effectiveness of a given man/machine mode and generic activity. A technology database is provided to enable assessment of support equipment availability for selected man/machine modes. If technology gaps exist for an application, the database contains information supportive of further investigation into the relevant technologies. The present study concentrated on testing and enhancing the THURIS cost model and subordinate data files and developing a technology database which interfaces directly with the user via technology readiness displays. This effort has resulted in a more powerful, easy-to-use applications system for optimization of man/machine roles. Volume 1 is an executive summary.

Maybee, George W.↗

Final shuttle-derived atmospheric database: Development and results from thirty-two flights

The final Shuttle-derived atmospheric data base is presented. The relational data base is comprised of data from 32 Space Transportation System (STS) descent flights, to include available meteorology data taken in support of each flight. For the most part, the available data are restricted to the middle atmosphere. In situ accelerations, sensed by the tri-redundant Inertial Measurement Unit (IMU) to an accuracy better than 1 mg, are combined with post-flight Best Estimate Trajectory (BET) information and predicted, flight-substantiated Orbiter aerodynamics to provide determinations up to altitudes of 95 km. In some instances, alternate accelerometry data with micro-g resolution were utilized to extend the data base well into the thermosphere. Though somewhat limited, the ensemble of flights permit a reasonable sampling of monthly, seasonal, and latitudinal variations which can be utilized for atmospheric science investigations and model evaluations and upgrades as appropriate. More significantly, the unparallel vertical resolution in the Shuttle-derived results indicate density shears normally associated with internal gravity waves or local atmospheric instabilities. Consequently, these atmospheres can also be used as stress-atmospheres for Guidance, Navigation and Control (GN and C) system development and analysis as part of any advanced space vehicle design activities.

Findlay, John T.↗

Building a generalized distributed system model

A number of topics related to building a generalized distributed system model are discussed. The effects of distributed database modeling on evaluation of transaction rollbacks, the measurement of effects of distributed database models on transaction availability measures, and a performance analysis of static locking in replicated distributed database systems are covered.

Mukkamala, Ravi↗