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At least 667 records · Page 37

Drinking Water Database

This summer I had the opportunity to work in the Environmental Management Office (EMO) under the Chemical Sampling and Analysis Team or CS&AT. This team s mission is to support Glenn Research Center (GRC) and EM0 by providing chemical sampling and analysis services and expert consulting. Services include sampling and chemical analysis of water, soil, fbels, oils, paint, insulation materials, etc. One of this team s major projects is the Drinking Water Project. This is a project that is done on Glenn s water coolers and ten percent of its sink every two years. For the past two summers an intern had been putting together a database for this team to record the test they had perform. She had successfully created a database but hadn't worked out all the quirks. So this summer William Wilder (an intern from Cleveland State University) and I worked together to perfect her database. We began be finding out exactly what every member of the team thought about the database and what they would change if any. After collecting this data we both had to take some courses in Microsoft Access in order to fix the problems. Next we began looking at what exactly how the database worked from the outside inward. Then we began trying to change the database but we quickly found out that this would be virtually impossible.

Murray, ShaTerea R.↗

The Seismic Signatures of Recently Formed Impact Craters on Mars

We investigated the seismic signatures of recent impact crater clusters on Mars that would be recorded by the Interior Exploration using Seismic Investigations, Geodesy and Heat Transport (InSight)seismometers. We used a database of 77 measured and dated impact sites, with craters with diameters between 2.1 and 33.8 m, along with inferred impact angle, bolide trajectory, and varying target material properties to empirically scale for the momentum, expected seismic source function, and radiation pattern of impacts. The impact source is simulated in a local 3‐Dfinite difference wave propagation code and coupled to teleseismic distances by scaling the spectra of 1‐D global synthetic seismograms. We use the InSight seismometer noise floors to estimate detectability of impact(s) across azimuth and distance. Our experiments reveal that impact clusters have a higher peak corner frequency resulting from energy contributed by smaller craters to the power spectrum. We also find that the time separation between individual impacts in a cluster is small (<10–15 ms) and requires a seismometer closely situated to the source (<10 km) and a high sampling rate (>100 Hz) to resolve individual impacts within the cluster. Two of the clusters in our database(>20‐m effective diameter) would have been detectable by InSight, with the assumptions that the Martian background noise and seismic attenuation are both low. Joint detection of surface changes from newly formed crater(s) in images and by InSight will provide precise source locations that are crucial for constraining the internal structure of Mars

N. C. Schmerra↗

The effect of rare-earth substitution on the Debye temperature of inorganic phosphors

In the quest to predict photoluminescent efficiency in rare-earth substituted inorganic phosphors, research has shown that materials consisting of ordered, rigid crystal structures tend to possess the highest photoluminescent quantum yields. A compound's Debye temperature (Θ D ), which can be calculated using ab initio calculations, is an ideal proxy for quantitatively comparing structural rigidity among different inorganic compounds, allowing potentially efficient phosphors to be selected from large crystal structure databases. However, the high computational cost of these calculations limits estimating Θ D for unsubstituted host crystal structures only. It is assumed that the low substitution concentration of the rare-earth luminescent center does not significantly influence a material's Debye temperature. This work evaluates the validity of this approximation by examining the effect of luminescent center substitution on a host structure's Θ D . Two well-known phosphors, (Y 1– x Ce x ) 3 Al 5 O 12 ( x = 0 – 0.05) and Ba 1-δ Eu δ MgAl 10 O 17 (δ = 0 – 0.15), were synthesized with varying rare-earth concentrations, while Θ D was computationally estimated and then determined by ultrasonic pulse-echo speed-of-sound and low-temperature heat capacity measurements. Overall, the ensuing results provide key implications for using Θ D as a proxy for structural rigidity in substituted inorganic compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

Small Space Craft Materials Evaluation of Commercial Off The Shelf (COTS) Parts

The proliferation of inexpensive small spacecraft involves increasing use of Commercial Off The Shelf (COTS) parts. Often the composition, origin, provenance and/or properties of these parts are unspecified.The use of these materials complicates the evaluation of component suitability for low outgassing, material properties and even functionality. These problems will drive: a) the development of a sequence of gateway acceptability tests that can be used to reject parts before contaminating the usual Thermal Vacuum Chamber (TVAC) and other test equipment; b)the creation of a database for COTS parts that are acceptable for spacecraft use; c) a course of flight hardware training for novice spacecraft builders to limit the recurrence of common mistakes; d)fostering a more experienced, mature and sophisticated community of spacecraft developers that can determine if a proposed approach or material use is appropriate.An especially common spacecraft material issue involves the appropriate and inappropriate use of silicones. This presentation will provide examples of strategic methods used to mitigate the risks of COTS parts.

Small Spacecraft↗

ChIMES: A Machine-Learned Interatomic Model Targeting Improved Description of Condensed Phase Chemistry in Energetic Materials

In this report we detail completion of a Physics and Engineering Model Level Two Milestone targeting improved reactive interatomic potentials (IAPs) for energetic materials (EM) through machine learning. The specific goals of this milestone were to develop, validate, and document a new reactive molecular dynamics method for EM, based on machine learning by (1) generating databases of first-principles-derived forces, stresses, and energies for HN3 and 3,4-bis(3-nitrofurazan- 4-yl)furoxan (DNTF) (2) generate atomistic force fields from these databases via ML, and (3) benchmark model performance against first principles calculations. These goals were achieved by (1) further developing a machine learned reactive IAP and generation approach (i.e. the Chebyshev Interaction Model for Efficient Simulation or “ChIMES”), for which resulting IAPs can approach the predictive power of quantum-mechanical approaches at a fraction of the computational expense, and (2) applying the ChIMES framework to develop models for HN3 and DNTF. We find that for simple energetic materials like HN3, high accuracy ChIMES models can be obtained through application of a fitting approach that does not use active machine learning. We demonstrate the suitability of ChIMES models for simulations involving EM by using the HN3 model in multiscale shock technique simulations to predict the HN3 Chapman-Jouguet detonation state and investigate chemical evolution out to 1 ns following shock compression. This model is then used in larger direct shock (DS) simulations for a preliminary investigation of how bubbles (i.e. voids) influence material response under shock compression. We find that more complex EM (i.e. DNTF) necessitate a more sophisticated fitting approach, and develop a new active learning method and python tool to meet this challenge. We demonstrate that this fitting approach yields ChIMES models that out-perform commonly used standard reactive IAPs as well as semi-empirical quantum methods, and discuss the systematic improvability of these actively learned ChIMES models. We also describe challenges related to model development for EM such as DNTF, for which few experimental or previous simulation data are available (e.g. which could otherwise inform generation of training data). To overcome this issue, we establish a semi-empirical quantum ChIMES capability which can be used to efficiently map out relevant thermodynamic and configurational space, and generate ChIMES-IAP training data in a multiscale manner. We also show that these semi-empirical quantum ChIMES models can be used to generate predictions for the shock Hugoniot (the Hugoniot is the locus of thermodynamic states found in a shocked material) equation of state, investigate related thermochemistry, and explore carbon condensation following shock compression. This work represents a substantial advance in our atomistic modeling capability for EM that will provide much needed information on the chemistry of detonation for continued development of continuum models based on the Cheetah thermochemical code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Overview of the Jet/Surface Interaction Test (JSIT1)

This material was presented at the Acoustics Technical Working Group Meeting on April22, 2011. It provides an overview of an experiment called the Jet / Surface Interaction Test which was conducted to expand the database available regarding how a planar surface interacts with a jet to shield and/or enhance the jet noise. This presentation focuses on data obtained during Phase 1 of the test, JSIT1, which was conducted using the Small Hot Jet Acoustic Rig located in the Aeroacoustics Propulsion Lab at NASA GRCduring January and February, 2011. A second phase of the test, JSIT2, is planned for 2012.There were two parts of the phase 1 test. In part 1, known as the shielding surface part of the test, a planar surface was placed between the jet and the microphones. In part 2, the reflecting surface part of the test, the surface was placed on the opposite side of the jet so that the jet noise was free to reflect off the surface toward the microphones. Phased array, pressure sensitive paint, and far field acoustic data obtained during JSIT1 are presented. The phased array data illustrate how the jet noise is blocked by the shielding surface. It also shows that the low frequency scrubbing noise generated when the surface is impacted by the jet comes predominantly from the surface trailing edge. The far field data show the trailing edge noise to be a dipole source. The pressure sensitive paint data show how the pressure distribution on the surface varies as the surface is traversed toward jet.This material was presented at the Acoustics Technical Working Group Meeting on April22, 2011. It provides an overview of an experiment called the Jet/Surface Interaction Test which was conducted to expand the database available regarding how a planar surface interacts with a jet to shield and/or enhance the jet noise. This presentation focuses on data obtained during Phase 1 of the test, JSIT1, which was conducted using the Small Hot Jet Acoustic Rig located in the Aeroacoustics Propulsion Lab at NASA GRCduring January and February, 2011. A second phase of the test, JSIT2, is planned for 2012.There were two parts of the phase 1 test. In part 1, known as the shielding surface part of the test, a planar surface was placed between the jet and the microphones. In part 2, the reflecting surface part of the test, the surface was placed on the opposite side of the jet so that the jet noise was free to reflect off the surface toward the microphones. Phased array, pressure sensitive paint, and far field acoustic data obtained during JSIT1 are presented. The phased array data illustrate how the jet noise is blocked by the shielding surface. It also shows that the low frequency scrubbing noise generated when the surface is impacted by the jet comes predominantly from the surface trailing edge. The far field data show the trailing edge noise to be a dipole source. The pressure sensitive paint data show how the pressure distribution on the surface varies as the surface is traversed toward jet.

Podboy, Gary↗

Cyclic Oxidation Testing and Modelling: A NASA Lewis Perspective

The Materials Division of the NASA Lewis Research Center has been heavily involved in the cyclic oxidation of high temperature materials for 30 years. Cyclic furnace and burner rig apparati have been developed, refined, and replicated to provide a large scale facility capable of evaluating many materials by a standard technique. Material behavior is characterized by weight change data obtained throughout the test, which has been modelled in a step-wise process of scale growth and spallation. This model and a coupled diffusion model have successfully described cyclic behavior for a number of systems and have provided insights regarding life prediction and variations in the spalling process. Performance ranking and mechanistic studies are discussed primarily for superalloys and coating alloys. Similar cyclic oxidation studies have been performed on steels, intermetallic compounds, thermal barrier coatings, ceramics, and ceramic composites. The most common oxidation test was performed in air at temperatures ranging from 800 deg. to 1600 C, for times up to 10000 h, and for cycle durations of 0.1 to 1000 h. Less controlled, but important, test parameters are the cooling temperature and humidity level. Heating and cooling rates are not likely to affect scale spallation. Broad experience has usually allowed for considerable focus and simplification of these test parameters, while still revealing the principal aspects of material behavior and performance. Extensive testing has been performed to statistically model the compositional effects of experimental alloys and to construct a comprehensive database of complex commercial alloys.

Smialek, J. L.↗

Trends in Field and Laboratory Performance of Photovoltaic Modules and Materials

This DuraMAT project intends to identify bill of materials (BOM) and/or process control measures for photovoltaic modules with representative failure modes as informed by accelerated and field tests to guide next steps in module and material design. We have begun work to identify correlation between module field performance and accelerated testing results by cross-comparing a module database of accelerated test results with a module database of fielded systems. We have identified fielded systems with degraded performance, and intend to compare this to the results observed in certification and qualification testing. We also intend to apply lessons and observations from accelerated tests to the field, where it may be possible to mitigate or avoid degradation in the field.

DuraMAT↗

Deep-freeze graph training for latent learning

Scientific and engineering advances are primarily driven by multi-tier conceptual constructs and conditional theoretical frameworks. The theories allow predictions of hypothetical system responses, given a set of approximate conditions (ranges of applicability) imposed on latent parameters that cannot be measured directly. Learning to estimate the latent variables (Latent Learning) helps to pinpoint the anticipated range-edge anomalies and improves the confidence in interpretation, interpolation and extrapolation of limited experimental data. Due to high dimensionality and extreme non-linearity of the materials science problems, very large datasets are typically required for conventional data-driven model development. The vital experimental data collection, particularly on microstructural phases, is very challenging, which makes it difficult to compile a high-quality database. Incorporation of the domain knowledge into the computational graph structure, initialization and optimization processes presents a viable mechanism for developing accurate models, with limited datasets. Furthermore, this study successfully utilized the approach to build the Deep Freeze Graph (DeepFreG) by mapping known causality relationships and by digitizing empirical domain knowledge for Latent Learning (LL), with specific applications in materials science.

36 MATERIALS SCIENCE↗

Implementation Challenges for Sintered Silicon Carbide Fiber Bonded Ceramic Materials for High Temperature Applications

During the last decades, a number of fiber reinforced ceramic composites have been developed and tested for various aerospace and ground based applications. However, a number of challenges still remain slowing the wide scale implementation of these materials. In addition to continuous fiber reinforced composites, other innovative materials have been developed including the fibrous monoliths and sintered fiber bonded ceramics. The sintered silicon carbide fiber bonded ceramics have been fabricated by the hot pressing and sintering of silicon carbide fibers. However, in this system reliable property database as well as various issues related to thermomechanical performance, integration, and fabrication of large and complex shape components has yet to be addressed. In this presentation, thermomechanical properties of sintered silicon carbide fiber bonded ceramics (as fabricated and joined) will be presented. In addition, critical need for manufacturing and integration technologies in successful implementation of these materials will be discussed.

Singh, M.↗

NASA's Optical Measurement Program 2014

The Optical Measurements Group (OMG) within the NASA Orbital Debris Program Office (ODPO) addresses U.S. National Space Policy goals by monitoring and characterizing debris. Since 2001, the OMG has used the Michigan Orbital Debris Survey Telescope (MODEST) at Cerro Tololo Inter-American Observatory (CTIO) in Chile for general orbital debris survey. The 0.6-m Schmidt MODEST provides calibrated astronomical data of GEO targets, both catalogued and uncatalogued debris, with excellent image quality. The data are utilized by the ODPO modeling group and are included in the Orbital Debris Engineering Model (ORDEM) v. 3.0. MODEST and the CTIO/SMARTS (Small and Moderate Aperture Research Telescope System) 0.9 m both acquire filter photometric data, as well as synchronously observing targets in selected optical filters. This information provides data used in material composition studies as well as longer orbital arc data on the same target, without time delay or bias from a rotating, tumbling, or spinning target. NASA, in collaboration with the University of Michigan, began using the twin 6.5-m Magellan telescopes at Las Campanas Observatory in Chile for deep imaging (Baade) and spectroscopic data (Clay) in 2011. Through the data acquired on Baade, debris have been detected that are ~3 magnitudes fainter than detections with MODEST, while the data from Clay provide better resolved information used in material characterization analyses via selected bandpasses. To better characterize and model optical data, the Optical Measurements Center (OMC) at NASA/JSC has been in operation since 2005, resulting in a database of comparison laboratory data. The OMC is designed to emulate illumination conditions in space using equipment and techniques that parallel telescopic observations and source-target-sensor orientations. Lastly, the OMG is building the Meter Class Autonomous Telescope (MCAT) at Ascension Island. The 1.3-m telescope is designed to observe GEO and LEO targets, using a modified Ritchey-Chrétien configuration on a double horseshoe equatorial mount to allow tracking objects at LEO rates through the dome's keyhole at zenith. Through the data collection techniques employed at these unique facilities, NASA's ODPO has developed a multi-faceted approach to characterize the orbital debris risk to satellites in various altitudes and provide material characterization of debris via photometric and spectroscopic measurements. Ultimately, the data are used in conjunction with in-situ and radar measurements to provide accurate data for models of our space environment and service spacecraft risk assessment.

Cowardin, H.↗

CeTi 2 O 6 —A Promising Oxide for Solar Thermochemical Hydrogen Production

A large entropy of reduction is crucial in achieving materials capable of high-efficiency solar thermochemical hydrogen (STCH) production through two-step thermochemical water splitting cycles. We have recently demonstrated that the onsite electronic entropy of reduction attains an extreme value of 4.26 kB at 1500 K in Ce 4+ → Ce 3+ redox reactions, which explains the high performance and uniqueness of CeO 2 as an archetypal STCH material. However, ceria requires high temperatures (T > 1500 °C) to achieve a reasonable reduction extent because of its large reduction enthalpy, which is a major obstacle in practical applications. Therefore, new materials with a large entropy of reduction and lower reduction enthalpy are required. Here, we perform a systematic screening to search for Ce 4+ -based oxides which possess thermodynamics superior to CeO 2 for STCH production. We first search the Inorganic Crystal Structure Database (ICSD) and literature for Ce 4+ -based oxides and subsequently use density functional theory to compute their reduction enthalpies (i.e., oxygen vacancy formation energies). Here, we find that CeTi 2 O 6 with the brannerite structure is the most promising candidate for STCH because it possesses three essential characteristics of an STCH material: (i) a smaller reduction enthalpy compared to ceria yet large enough to split water, (ii) a high thermal stability, as reported experimentally, and (iii) a large entropy of reduction associated with Ce 4+ → Ce 3+ redox. Our proposed design strategy suggests that further exploration of Ce 4+ oxides for STCH production is warranted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Salt Hydrate Eutectic Thermal Energy Storage for Building Thermal Regulation (Final Technical Report)

Thermal energy storage is anticipated to play an important role in developing the power grid of the future - a power grid that meets increasing demands of users, is resistant to disruptions, but also allows for greater penetration of renewable resources. Specifically, thermal energy storage materials can be integrated into HVAC systems and building envelopes, where they can be used to shift power demands for building climate control from periods of peak demand to periods of low demand. Phase change materials (PCMs) are compelling as low-cost, high energy density thermal energy storage materials for building thermal management. However, there is a lack of high performance low-cost PCMs within the specific temperature ranges which would most effectively allow for power load shifting. Inorganic salt hydrates represent a promising class of PCMs, but their inherent limitations cause them to be currently unavailable for reliable building applications. The overarching goals of this research effort are to: 1) Discover low-cost, high volumetric density salt hydrate eutectic PCMs to store low-quality heat (10 to 40 °C); 2) Introduce a high thermal conductivity matrix to reduce the time constant for energy storage to ~0.1 to 1 hr, incorporate nucleation catalysts to decrease undercooling, and utilize microencapsulation and shape stabilization approaches, minimizing moisture loss/gain, mitigating phase separation, and maintaining stable melting behavior over the lifetime of the compounds; 3) Evaluate the impact these systems have on peak load shifting, and the potential for overall energy savings under different climatic scenarios and building configurations. These goals will be achieved by an integrated research program consisting of six cohesive research subtasks: 1) Materials discovery of eutectic salt hydrate PCMs by using computationally predicted thermodynamic equilibria, coupled with high-throughput experimental validation, 2) Rapid experimental screening of nucleation catalysts identified through robust computational databases, 3) Embedding salt hydrate PCM into a low cost and scalable high conductivity matrix, 4) Microencapsulation of salt hydrate microspheres using hybrid inorganic-polymer microencapsulation approach, 5) Shape stabilization by thermoreversible salt hydrate salogels, and 6) Analysis of end-use using thermal simulations, and characterization of mock-up energy storage finished components.

25 ENERGY STORAGE↗

AI-powered exploration of molecular vibrations, phonons, and spectroscopy

The vibrational dynamics of molecules and solids play a critical role in defining material properties, particularly their thermal behaviors. However, theoretical calculations of these dynamics are often computationally intensive, while experimental approaches can be technically complex and resource-demanding. Recent advancements in data-driven artificial intelligence (AI) methodologies have substantially enhanced the efficiency of these studies. This review explores the latest progress in AI-driven methods for investigating atomic vibrations, emphasizing their role in accelerating computations and enabling rapid predictions of lattice dynamics, phonon behaviors, molecular dynamics, and vibrational spectra. Key developments are discussed, including advancements in databases, structural representations, machine-learning interatomic potentials, graph neural networks, and other emerging approaches. Compared to traditional techniques, AI methods exhibit transformative potential, dramatically improving the efficiency and scope of research in materials science. The review concludes by highlighting the promising future of AI-driven innovations in the study of atomic vibrations.

Han, Bowen [Oak Ridge National Laboratory (ORNL), ↗

Fracture mechanics evaluation of GaAs

A data base of mechanical and fracture properties for GaAs was generated. The data for single crystal GaAs will be used to design reusable GaAs solar modules. Database information includes; (1) physical property characterizations; (2) fracture behavior evaluations; and (3) strength of cells determined as a function of cell processing and material parameters.

Chen, C. P.↗

Toxic substances registry system: Index of material safety data sheets

The Material Safety Data Sheets (MSDSs) listed in this index reflect product inventories and associated MSDSs which have been submitted to the Toxic Substance Registry database maintained by the Base Operations Contractor at the Kennedy Space Center. The purpose of this index is to provide a means to access information on the hazards associated with the toxic and otherwise hazardous chemicals stored and used at the Kennedy Space Center.

Source record↗

NASA aerospace database subject scope: An overview

Outlined here is the subject scope of the NASA Aerospace Database, a publicly available subset of the NASA Scientific and Technical (STI) Database. Topics of interest to NASA are outlined and placed within the framework of the following broad aerospace subject categories: aeronautics, astronautics, chemistry and materials, engineering, geosciences, life sciences, mathematical and computer sciences, physics, social sciences, space sciences, and general. A brief discussion of the subject scope is given for each broad area, followed by a similar explanation of each of the narrower subject fields that follow. The subject category code is listed for each entry.

Source record↗