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At least 1,045 records · Page 58

Global LC/MS Metabolomics Profiling of Calcium Stressed and Immunosuppressant Drug Treated Saccharomyces cerevisiae

Previous studies have shown that calcium stressed Saccharomyces cerevisiae , challenged with immunosuppressant drugs FK506 and Cyclosporin A, responds with comprehensive gene expression changes and attenuation of the generalized calcium stress response. Here, we describe a global metabolomics workflow for investigating the utility of tracking corresponding phenotypic changes. This was achieved by efficiently analyzing relative abundance differences between intracellular metabolite pools from wild-type and calcium stressed cultures, with and without prior immunosuppressant drugs exposure. We used pathway database content from WikiPathways and YeastCyc to facilitate the projection of our metabolomics profiling results onto biological pathways. A key challenge was to increase the coverage of the detected metabolites. This was achieved by applying both reverse phase (RP) and aqueous normal phase (ANP) chromatographic separations, as well as electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI) sources for detection in both ion polarities. Unsupervised principle component analysis (PCA) and ANOVA results revealed differentiation between wild-type controls, calcium stressed and immunosuppressant/calcium challenged cells. Untargeted data mining resulted in 247 differentially expressed, annotated metabolites, across at least one pair of conditions. A separate, targeted data mining strategy identified 187 differential, annotated metabolites. All annotated metabolites were subsequently mapped onto curated pathways from YeastCyc and WikiPathways for interactive pathway analysis and visualization. Dozens of pathways showed differential responses to stress conditions based on one or more matches to the list of annotated metabolites or to metabolites that had been identified further by MS/MS. The purine salvage, pantothenate and sulfur amino acid pathways were flagged as being enriched, which is consistent with previously published literature for transcriptomics analysis. Thus, broad discovery-based data mining combined with targeted pathway projections can be an important asset for rapidly distilling, testing and evaluating a large amount of information for further investigation.

calcineurin↗

Prediction of cloud condensation nuclei activity for organic compounds using functional group contribution methods

A wealth of recent laboratory and field experiments demonstrate that organic aerosol composition evolves with time in the atmosphere, leading to changes in the influence of the organic fraction to cloud condensation nuclei (CCN) spectra. There is a need for tools that can realistically represent the evolution of CCN activity to better predict indirect effects of organic aerosol on clouds and climate. This work describes a model to predict the CCN activity of organic compounds from functional group composition. Following previous methods in the literature, we test the ability of semi-empirical group contribution methods in Köhler theory to predict the effective hygroscopicity parameter, kappa. However, in our approach we also account for liquid–liquid phase boundaries to simulate phase-limited activation behavior. Model evaluation against a selected database of published laboratory measurements demonstrates that kappa can be predicted within a factor of 2. Simulation of homologous series is used to identify the relative effectiveness of different functional groups in increasing the CCN activity of weakly functionalized organic compounds. Hydroxyl, carboxyl, aldehyde, hydroperoxide, carbonyl, and ether moieties promote CCN activity while methylene and nitrate moieties inhibit CCN activity. The model can be incorporated into scale-bridging test beds such as the Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) to evaluate the evolution of kappa for a complex mix of organic compounds and to develop suitable parameterizations of CCN evolution for larger-scale models.

54 ENVIRONMENTAL SCIENCES↗

Information technologies for astrophysics circa 2001

It is easy to extrapolate current trends to see where technologies relating to information systems in astrophysics and other disciplines will be by the end of the decade. These technologies include mineaturization, multiprocessing, software technology, networking, databases, graphics, pattern computation, and interdisciplinary studies. It is easy to see what limits our current paradigms place on our thinking about technologies that will allow us to understand the laws governing very large systems about which we have large datasets. Three limiting paradigms are saving all the bits collected by instruments or generated by supercomputers; obtaining technology for information compression, storage and retrieval off the shelf; and the linear mode of innovation. We must extend these paradigms to meet our goals for information technology at the end of the decade.

Denning, Peter J.↗

Information technologies for astrophysics circa 2001

It is easy to extrapolate current trends to see where technologies relating to information systems in astrophysics and other disciplines will be by the end of the decade. These technologies include miniaturization, multiprocessing, software technology, networking, databases, graphics, pattern computation, and interdisciplinary studies. It is less easy to see what limits our current paradigms place on our thinking about technologies that will allow us to understand the laws governing very large systems about which we have large data sets. Three limiting paradigms are as follows: saving all the bits collected by instruments or generated by supercomputers; obtaining technology for information compression, storage, and retrieval off the shelf; and the linear model of innovation. We must extend these paradigms to meet our goals for information technology at the end of the decade.

Denning, Peter J.↗

Scheduling with partial orders and a causal model

In an ongoing project at Honeywell SRC, we are constructing a prototype scheduling system for a NASA domain using the 'Time Map Manager' (TMM). The TMM representations are flexible enough to permit the representation of precedence constraints, metric constraints between activities, and constraints relative to a variety of references (e.g., Mission Elapsed Time vs. Mission Day). The TMM also supports a simple form of causal reasoning (projection), dynamic database updates, and monitoring specified database properties as changes occur over time. The greatest apparent advantage to using the TMM is the flexibility added to the scheduling process: schedules are constructed by a process of 'iterative refinement,' in which scheduling decisions correspond to constraining an activity either with respect to another activity or with respect to one time line. The schedule becomes more detailed as activities and constraints are added. Undoing a scheduling decision means removing a constraint, not removing an activity from a specified place on the time line. For example, we can move an activity around on the time line by deleting constraints and adding new ones.

Boddy, Mark↗

InvestigationOrganizer: The Development and Testing of a Web-based Tool to Support Mishap Investigations

InvestigationOrganizer (IO) is a collaborative web-based system designed to support the conduct of mishap investigations. IO provides a common repository for a wide range of mishap related information, and allows investigators to make explicit, shared, and meaningful links between evidence, causal models, findings and recommendations. It integrates the functionality of a database, a common document repository, a semantic knowledge network, a rule-based inference engine, and causal modeling and visualization. Thus far, IO has been used to support four mishap investigations within NASA, ranging from a small property damage case to the loss of the Space Shuttle Columbia. This paper describes how the functionality of IO supports mishap investigations and the lessons learned from the experience of supporting two of the NASA mishap investigations: the Columbia Accident Investigation and the CONTOUR Loss Investigation.

Carvalho, Robert F.↗

Preserving, Enhancing, and Continuing the Scientific Legacy of the Apollo Sample Suite

From 1969 to 1972, Apollo astronauts collected 382 kg of rocks, soils, and core samples from six geologically diverse locations on the Moon. In the nearly 50 years since the samples were collected, over 3000 different studies have been conducted using the nearly 2200 different Apollo samples. Despite the maturity of the sample collection, many new studies of lunar samples are undertaken each year, with an average of more than 55 requests and more than 600 distinct subsamples allocated annually over the past five years. The Apollo samples are a finite resource, however. Although new studies are encouraged, it is important that new studies do not duplicate previous studies, and where possible, leverage previous results to inform and enhance the current studies. This helps to preserve the samples and scientific funding, both of which are precious resources. We have initiated several new efforts to rescue some of the early analyses from these samples, including unpublished analytical data. We are actively scanning NASA documentation in paper form that is related to the Apollo missions and sample processing, and we are collaborating with IEDA to establish a geochemical data base called MoonDB. To populate this database, we are actively working with about a dozen prominent lunar PIs to organize and transcribe years of both published and unpublished data, making it available to all researchers. This effort will also take advantage of new online analytical tools like PetDB. There have already been tangible results from the MoonDB data rescue effort. A pilot project involving the rescue of geochemical data of John Delano on Apollo pyroclastic glasses has already been referenced in multiple Apollo sample requests, and in fact, the compiled data was used as part of one of the new studies. Similarly, scanned sample handling reports have been utilized to find previously analyzed samples that were appropriate to fulfill new sample requests. We have also begun to image the Apollo samples using (1) micro‐CT scanning to document the interior structure of samples, and (2) comprehensive high resolution photography of samples, enabling high resolution 3D reconstructions of the samples. Both efforts will provide comprehensive access to these samples and allow for more targeted requests, and thus better curation of the samples for decades to come.

Zeigler, Ryan↗

Establishing Best Practices for X-57 Maxwell CFD Database Generation

The X-57 Maxwell is NASA’s latest electric airplane concept that has been simulated for aerodynamic performance using the structured overset and unstructured grid solvers within the Launch Ascent and Vehicle Aerodynamics (LAVA) solver framework as well as the unstructured polyhedral grid solver in Star-CCM+ for code-to-code comparison. In order to validate the predictions, comparisons were made between the CFD solutions and experimental data collected in the 12-foot Low-Speed Wind Tunnel at NASA Langley Research Center. The simulations are in preparation for the development of a comprehensive aerodynamic database which will assess aircraft performance at a variety of conditions. The findings from these simulations will establish the best practices for mesh resolution, numerical discretization, and turbulence modeling to be used for this database. Preliminary database results have shown that best-practices learned from the initial validation simulations will potentially reduce error in X-57 aerodynamic loads and moments relative to experiment by up to 14%.

Duensing, Jared C.↗

Spectral Characterization of Modern Spacecraft Materials

One of the observational parameters of interest in ground-based optical measurements is ascertaining material properties using broadband filter photometry and spectroscopy for orbiting targets. Broadband photometry can provide reflectance measurements that can aid in color-color indices and assess if objects can be classified into families or taxonomies. However, these reflectance properties can vary due to aspect angle, phase angle, and general degradation of the target’s exterior material. Spectral characterization can aid in material characterization utilizing known absorption bands and spectra signatures, but these signatures are affected by the same conditions described for remote observations. When utilizing ground-based measurements, it is well understood that material characterization is subject to variability due to space weathering and/or other external events (i.e., collision or explosion). The focus of this study is on space weathering effects on spacecraft materials in low Earth orbit. To better assess how materials are affected by the harsh space environment, specifically modern materials, a collection of materials was analyzed in both its pristine condition and after electron bombardment. This sample collection is part of an upcoming mission with the Materials International Space Station Experiment Flight Facility (MISSE-FF) that will be launched in 2022. These laboratory analyses on the samples will provide a ground truth to compare with the in-situ collected data. The data will also be stored in the NASA Johnson Space Center’s Spacecraft Materials Spectral Database that is available to U. S. citizens and maintained by the Orbital Debris Program Office. The following paper provides an overview of the materials investigated, laboratory and database overview, and spectral results for both pristine and post-electron exposed conditions. The spectral signature data highlights which materials are stable, or remain relatively unchanged, and which materials vary significantly due to exposure and material configuration (variations due to rotation of the sample on a flat surface). Initial results on changes in spectral directional reflectance of the materials as a function of incident illumination direction are also presented. This data also will benefit the space situational awareness community with spectral characterization of novel materials that can support their respective optical measurements focused on material identification.

Heather M Cowardin↗

Identifying Chemical Aerosol Signatures Using Optical Suborbital Observations: How Much Can Optical Properties Tell us about Aerosol Composition?

Improvements in air quality and Earth’s climate predictions require improvements of the aerosol speciation in chemical transport models, using observational constraints. Aerosol speciation (e.g., organic aerosols, black carbon, sulfate, nitrate, ammonium, dust or sea salt) is typically determined using in situ instrumentation. Continuous, routine surface network aerosol composition measurements are not uniformly widespread over the globe. Satellites, on the other hand, can provide a maximum coverage of the horizontal and vertical atmosphere but observe aerosol optical properties (and not aerosol speciation) based on remote sensing instrumentation. Combinations of satellite-derived aerosol optical properties can inform on air mass aerosol types (AMTs e.g., clean marine, dust, polluted continental). However, these AMTs are subjectively defined, might often be misclassified and are hard to relate to the critical parameters that need to be refined in models. In this paper, we derive AMTs that are more directly related to sources and hence to speciation. They are defined, characterized, and derived using simultaneous in situ gas-phase, chemical and optical instruments on the same aircraft during the Study of Emissions and Atmospheric Composition, Clouds, and Climate Coupling by Regional Surveys (SEAC4RS, US, summer of 2013). First, we prescribe well-informed AMTs that display distinct aerosol chemical and optical signatures to act as a training AMT dataset. These in situ observations reduce the errors and ambiguities in the selection of the AMT training dataset. We also investigate the relative skill of various combinations of aerosol optical properties to define AMTs and how much these optical properties can capture dominant aerosol speciation. We find distinct optical signatures for biomass burning (from agricultural or wildfires), biogenic and dust-influence AMTs. Useful aerosol optical properties to characterize these signatures are the extinction angstrom exponent (EAE), the single scattering albedo, the difference of single scattering albedo in two wavelengths, the absorption coefficient, the absorption angstrom exponent (AAE), and the real part of the refractive index (RRI). We find that all four AMTs studied when prescribed using mostly airborne in situ gas measurements, can be successfully extracted from at least three combinations of airborne in situ aerosol optical properties (e.g., EAE, AAE and RRI) over the US during SEAC4RS. However, we find that the optically based classifications for BB from agricultural fires and polluted dust include a large percentage of misclassifications that limit the usefulness of results relating to those classes. The technique and results presented in this study are suitable to develop a representative, robust and diverse source-based AMT database. This database could then be used for widespread retrievals of AMTs using existing and future remote sensing suborbital instruments/networks. Ultimately, it has the potential to provide a much broader observational aerosol data set to evaluate chemical transport and air quality models than is currently available by direct in situ measurements. This study illustrates how essential it is to explore existing airborne datasets to bridge chemical and optical signatures of different AMTs, before the implementation of future spaceborne missions (e.g., the next generation of Earth Observing System (EOS) satellites addressing Aerosol, Cloud, Convection and Precipitation (ACCP) designated observables).

Meloe S F Kacenelenbogen↗

Constructing a Knowledge Graph & Applying Graph Algorithms to Draw Insights about GES-DISC Jira Tickets

In order to assess the complexities of Jira tickets created by NASA Goddard Earth Sciences Data and Information Services Center (GES-DISC), it was beneficial to create a knowledge graph. The knowledge graph receives ticket data through the Jira API. The creation of a knowledge graph will help to answer high-level questions about internal structure, knowledge gaps, and team organization within GES-DISC. To work towards this goal, the knowledge graph was constructed in adockerizedNeo4j graph database. Once the graph had been created, graph algorithms were applied to answer high-level questions, such as exploring the role of staff in relation to projects, which qualities of a ticket contribute to the formation of communities within the graph, etc. To answer these questions, centrality and community detection algorithms were applied using Cypher querying language. The analysis of the results of the algorithms indicated that, as expected, certain individuals were more connected to some projects, while others were serving as hub nodes between two or more projects. Similarly, specific keywords are more likely to increase a Jira ticket’s centrality in the graph. In terms of community detection, when tickets in a community have certain qualities, it is more probable for them to be grouped together. To best visualize which nodes had higher centrality scores or were grouped into certain communities, interactive graphs were created in Python using Plotly and Matplotlib. Ultimately, the project was successful in creating and deploying a knowledge graph to better understand the relationships between data in GES-DISC Jira tickets

Rebecca Lipton↗

Spectral Characterization of Modern Spacecraft Materials

One of the observational parameters of interest in ground-based optical measurements is ascertaining material properties using broadband filter photometry and spectroscopy for orbiting targets. Broadband photometry can provide reflectance measurements that can aid in producing color-color indices and assess if objects can be classified into families or taxonomies. However, these reflectance properties can vary due to aspect angle, phase angle, and general degradation of the target’s exterior material. Spectral characterization can aid in material characterization utilizing known absorption bands and spectral signatures, but these signatures are affected by the same conditions described for remote observations.When utilizing ground-based measurements, it is well understood that material characterization is subject to variability due to space weathering and/or other external events (i.e., collision or explosion). The focus of this study is on space weathering effects on spacecraft materials in low Earth orbit. To better assess how materials are affected by the harsh space environment, specifically modern materials, a collection of materials were analyzed in both their pristine condition and after electron bombardment. This sample collection is part of an upcoming mission with the Materials International Space Station Experiment Flight Facility (MISSE-FF) that will be launched in 2022. These laboratory analyses on the samples will provide a ground-truth to compare with the insitu collected data. The data will also be stored in the NASA Johnson Space Center’s Spacecraft Materials Spectral Database that is available to U.S. citizens and maintained by the Orbital Debris Program Office. The following paper provides an overview of the materials investigated, laboratory, and database overview, and spectral results for both pristine and post-electron exposed conditions. The spectral signature data highlights which materials are stable, or remain relatively unchanged, and which materials vary significantly due to exposure and material configuration (variations due to rotation of the sample on a flat surface).Initial results on changes in spectral directional reflectance of the materials as a function of incident illumination direction are also presented.This data also will benefit the space situational awareness community with spectral characterization of novel materials that can support their respective optical measurements focused on material identification.

Heather M. Cowardin↗

Assessing Stratospheric Aerosols Contamination Due to Space Activities

The life cycle of a spacecraft starts and ends in the atmosphere: it interacts with the atmosphere right after the launch and during the atmospheric reentry when it usually mostly ablates. Both phases induce emissions of gases and solid particles, providing a source of these components in the middle atmosphere. Little is known about the exact nature, composition and effects of these emissions on the atmosphere and climate, but their impact is expected to rise as more and more orbiting satellites are launched. Ever since the years 2000, the number of space rockets launched per year has increased by a factor 3 globally. At the same time, the number of satellites launched in orbit around the Earth per year has been multiplied by about 30. One may wonder whether changes in the anthropogenic material injected in the terrestrial stratosphere can be detected and what its influence may be. In order to study the cosmic dust particles arriving on Earth, the NASA Johnson Space Center (JSC) has been systematically collecting solid dust particles from the Earth’s stratosphere by aircraft equipped with dedicated particle collectors since 1981. So far, 25 catalogs have been published, covering campaigns of collection from 1981 to 2020, with a total of 5071 solid particles that have been preliminary characterized and curated. In this work, we use the preliminary classification of the dust particles. Based on SEM images and X-ray EDS composition the collected dust is separated into four groups: C (Cosmic), TCN (Terrestrial Contaminant Natural), TCA (Terrestrial Contaminant Artificial) and AOS (Aluminum Oxide Sphere). The AOS being mostly generated by solid rocket propellant, they also belong to the TCA class. Our analysis of the data published indicates that from 1980 to 2009 the cosmic dust particles typically represent on average 40% of the collection with TCA and TCN corresponding to about 30% each. In the recent years, the TCA fraction has doubled to about 60% of the collection (2010-2020). This increase in anthropogenic particles is likely due to the overall human space activity and its recent increase. We will present the properties of the solid stratospheric dust particles collected and their evolution with time. Future work will be dedicated to better classify the natural and anthropogenic particles collected and described in the existing databases. We will use numerical modelling to produce quantitative estimates of the injected mass, the lifetime of particles in the middle atmosphere (stratosphere) and the relative abundance of the anthropogenic particles with respect to the stratospheric background particle population.

J Lasue↗

Direct numerical simulation of reactor two-phase flows enabled by high-performance computing

Nuclear reactor two-phase flows remain a great engineering challenge, where the high-resolution two-phase flow database which can inform practical model development is still sparse due to the extreme reactor operation conditions and measurement difficulties. Owing to the rapid growth of computing power, the direct numerical simulation (DNS) is enjoying a renewed interest in investigating the related flow problems. A combination between DNS and an interface tracking method can provide a unique opportunity to study two-phase flows based on first principles calculations. More importantly, state-of-the-art high-performance computing (HPC) facilities are helping unlock this great potential. This paper reviews the recent research progress of two-phase flow DNS related to reactor applications. The progress in large-scale bubbly flow DNS has been focused not only on the sheer size of those simulations in terms of resolved Reynolds number, but also on the associated advanced modeling and analysis techniques. Specifically, the current areas of active research include modeling of sub-cooled boiling, bubble coalescence, as well as the advanced post-processing toolkit for bubbly flow simulations in reactor geometries. A novel bubble tracking method has been developed to track the evolution of bubbles in two-phase bubbly flow. Also, spectral analysis of DNS database in different geometries has been performed to investigate the modulation of the energy spectrum slope due to bubble-induced turbulence. In addition, the single-and two-phase analysis results are presented for turbulent flows within the pressurized water reactor (PWR) core geometries. The related simulations are possible to carry out only with the world leading HPC platforms. Furthermore, these simulations are allowing more complex turbulence model development and validation for use in 3D multiphase computational fluid dynamics (M-CFD) codes.

97 MATHEMATICS AND COMPUTING↗

Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research

Lithium–sulfur batteries have high theoretical energy density, but a better knowledge of their intimate structural details will be helpful in improving their conductivity and long-term cycling behavior. In order to identify the stationary configurations of lithium polysulfides (Li 2 S n , 2 ≤ n ≤ 8) formed in the charging and discharging processes of the lithium–sulfur batteries, ab initio molecular dynamics was employed to sample the configuration space of Li 2 S n , followed by optimization of structures by CCSD(T)-F12b/aug-cc-pVDZ. Here, using the optimized stationary points, we have created the LiSAE38 benchmark database of atomization energies (AEs) of 38 lithium polysulfide isomers by using the higher-level WMS and W3X-L methods. In addition, the performances of 39 density functionals have been assessed against the benchmark AEs and the relative stabilities of Li 2 S n isomers. On the basis of the assessments with the def2-QZVP basis set, the PW6B95, B97-1, B3LYP-D3, TPSS, and DSD-PBEP86 density functionals are the most accurate for the AEs, whereas the mPW2-PLYP-D, DSD-PBEP86, PW6B95, HSE06, and PBEQIDH functionals are most accurate for the relative energies. Local functionals are of special interest because of their lower cost (faster timings in terms of computer resources) for large systems; among the tested local functionals, MN15-L and revM06-L are the most accurate for the calculations of relative stabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling Constellation Virtual Missions Using the Vdot(Trademark) Process Management Tool

The authors have identified a software tool suite that will support NASA's Virtual Mission (VM) effort. This is accomplished by transforming a spreadsheet database of mission events, task inputs and outputs, timelines, and organizations into process visualization tools and a Vdot process management model that includes embedded analysis software as well as requirements and information related to data manipulation and transfer. This paper describes the progress to date, and the application of the Virtual Mission to not only Constellation but to other architectures, and the pertinence to other aerospace applications. Vdot s intuitive visual interface brings VMs to life by turning static, paper-based processes into active, electronic processes that can be deployed, executed, managed, verified, and continuously improved. A VM can be executed using a computer-based, human-in-the-loop, real-time format, under the direction and control of the NASA VM Manager. Engineers in the various disciplines will not have to be Vdot-proficient but rather can fill out on-line, Excel-type databases with the mission information discussed above. The author s tool suite converts this database into several process visualization tools for review and into Microsoft Project, which can be imported directly into Vdot. Many tools can be embedded directly into Vdot, and when the necessary data/information is received from a preceding task, the analysis can be initiated automatically. Other NASA analysis tools are too complex for this process but Vdot automatically notifies the tool user that the data has been received and analysis can begin. The VM can be simulated from end-to-end using the author s tool suite. The planned approach for the Vdot-based process simulation is to generate the process model from a database; other advantages of this semi-automated approach are the participants can be geographically remote and after refining the process models via the human-in-the-loop simulation, the system can evolve into a process management server for the actual process.

Hardy, Roger↗

Enhancing GADRAS Source Term Inputs for Creation of Synthetic Spectra

The Gamma Detector Response and Analysis Software (GADRAS) team has enhanced the source term input for the creation of synthetic spectra. These enhancements include the following: allowing users to programmatically provide source information to GADRAS through memory, rather than through a string limited to 256 characters; allowing users to provide their own source decay database information; and updating the default GADRAS decay database to fix errors and include coincident gamma information.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Environmental Compliance through Inventory Management

This poster serves as an overview of the summer 2024 Environmental Program Department Internship projects. These include updating the air emissions inventory to appropriately calculate the previous year's emissions for all relevant sources at the Batavia site, as well as beginning a site-wide chemical inventory to eventually establish a database to track all non-household chemicals at the lab.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗