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NASA NTRS2003

Protein Crystal Growth

In order to rapidly and efficiently grow crystals, tools were needed to automatically identify and analyze the growing process of protein crystals. To meet this need, Diversified Scientific, Inc. (DSI), with the support of a Small Business Innovation Research (SBIR) contract from NASA s Marshall Space Flight Center, developed CrystalScore(trademark), the first automated image acquisition, analysis, and archiving system designed specifically for the macromolecular crystal growing community. It offers automated hardware control, image and data archiving, image processing, a searchable database, and surface plotting of experimental data. CrystalScore is currently being used by numerous pharmaceutical companies and academic and nonprofit research centers. DSI, located in Birmingham, Alabama, was awarded the patent Method for acquiring, storing, and analyzing crystal images on March 4, 2003. Another DSI product made possible by Marshall SBIR funding is VaporPro(trademark), a unique, comprehensive system that allows for the automated control of vapor diffusion for crystallization experiments.

Source record↗

NASA NTRS2007

Fluorescence Visualization of Hypersonic Flow Past Triangular and Rectangular Boundary-layer Trips

Planar laser-induced fluorescence (PLIF) flow visualization has been used to investigate the hypersonic flow of air over surface protrusions that are sized to force laminar-to-turbulent boundary layer transition. These trips were selected to simulate protruding Space Shuttle Orbiter heat shield gap-filler material. Experiments were performed in the NASA Langley Research Center 31-Inch Mach 10 Air Wind Tunnel, which is an electrically-heated, blowdown facility. Two-mm high by 8-mm wide triangular and rectangular trips were attached to a flat plate and were oriented at an angle of 45 degrees with respect to the oncoming flow. Upstream of these trips, nitric oxide (NO) was seeded into the boundary layer. PLIF visualization of this NO allowed observation of both laminar and turbulent boundary layer flow downstream of the trips for varying flow conditions as the flat plate angle of attack was varied. By varying the angle of attack, the Mach number above the boundary layer was varied between 4.2 and 9.8, according to analytical oblique-shock calculations. Computational Fluid Dynamics (CFD) simulations of the flowfield with a laminar boundary layer were also performed to better understand the flow environment. The PLIF images of the tripped boundary layer flow were compared to a case with no trip for which the flow remained laminar over the entire angle-of-attack range studied. Qualitative agreement is found between the present observed transition measurements and a previous experimental roughness-induced transition database determined by other means, which is used by the shuttle return-to-flight program.

Danehy, Paul M.↗

DOE OSTI2024

Pion Nucleon Scattering in BCHPT Combined with 1/Nc Expansion

Pion nucleon scattering has played a crucial role in advancing our understanding of the low-energy regime of strong interactions. This dissertation presents the development of a new theoretical framework that combines Baryon Chiral Perturbation Theory (BChPT) with the 1/Nc Expansion to analyze pion nucleon scattering. The resulting effective Lagrangian incorporates both chiral and spin-flavor symmetries. Scattering amplitudes are calculated up to the one-loop level (NNLO), which includes four tree-level Feynman diagrams and 45 non-zero loop diagrams. The effective Lagrangian is renormalized at the one-loop level. With spin-3/2 baryons naturally included, the framework demonstrates strong convergence at higher energies. The NNLO pion nucleon scattering amplitude shows good agreement with experimental data from the SAID database. This novel approach, BChPT combined with 1/Nc Expansion, demonstrates substantial predictive power at higher energies where other low-energy theories fall short, achieving the goals of this combined framework. The contribution from loop diagrams is essential for achieving good agreement with the data, highlighting the importance of conducting the calculation up to NNLO. Extracted values for physically measurable quantities agree reasonably well with independently extracted values, underscoring the robustness of the theory.

Jayakodige, Dulitha [Hampton Univ., Hampton, VA (U↗

NASA NTRS2002

Design Evolution and Performance Characterization of the GTX Air-Breathing Launch Vehicle Inlet

The design and analysis of a second version of the inlet for the GTX rocket-based combine-cycle launch vehicle is discussed. The previous design did not achieve its predicted performance levels due to excessive turning of low-momentum comer flows and local over-contraction due to asymmetric end-walls. This design attempts to remove these problems by reducing the spike half-angle to 10- from 12-degrees and by implementing true plane of symmetry end-walls. Axisymmetric Reynolds-Averaged Navier-Stokes simulations using both perfect gas and real gas, finite rate chemistry, assumptions were performed to aid in the design process and to create a comprehensive database of inlet performance. The inlet design, which operates over the entire air-breathing Mach number range from 0 to 12, and the performance database are presented. The performance database, for use in cycle analysis, includes predictions of mass capture, pressure recovery, throat Mach number, drag force, and heat load, for the entire Mach range. Results of the computations are compared with experimental data to validate the performance database.

DeBonis, J. R.↗

NASA NTRS2006

Shuttle Damage/Repair from the Perspective of Hypersonic Boundary Layer Transition - Experimental Results

An overview is provided of the experimental wind tunnel program conducted at the NASA Langley Research Center Aerothermodynamics Laboratory in support of an agency-wide effort to prepare the Shuttle Orbiter for Return-to-Flight. The effect of an isolated protuberance and an isolated rectangular cavity on hypersonic boundary layer transition onset on the windward surface of the Shuttle Orbiter has been experimentally characterized. These experimental studies were initiated to provide a protuberance and cavity effects database for developing hypersonic transition criteria to support on-orbit disposition of thermal protection system damage or repair. In addition, a synergistic experimental investigation was undertaken to assess the impact of an isolated mass-flow entrainment source (simulating pyrolysis/outgassing from a proposed tile repair material) on boundary layer transition. A brief review of the relevant literature regarding hypersonic boundary layer transition induced from cavities and localized mass addition from ablation is presented. Boundary layer transition results were obtained using 0.0075-scale Orbiter models with simulated tile damage (rectangular cavities) of varying length, width, and depth and simulated tile damage or repair (protuberances) of varying height. Cavity and mass addition effects were assessed at a fixed location (x/L = 0.3) along the model centerline in a region of near zero pressure gradient. Cavity length-to-depth ratio was systematically varied from 2.5 to 17.7 and length-to-width ratio of 1 to 8.5. Cavity depth-to-local boundary layer thickness ranged from 0.5 to 4.8. Protuberances were located at several sites along the centerline and port/starboard attachment lines along the chine and wing leading edge. Protuberance height-to-boundary layer thickness was varied from approximately 0.2 to 1.1. Global heat transfer images and heating distributions of the Orbiter windward surface using phosphor thermography were used to infer the state of the boundary layer (laminar, transitional, or turbulent). Test parametrics include angles-of-attack of 30 deg and 40 deg, sideslip angle of 0 deg, freestream Reynolds numbers from 0.02x106 to 7.3x106 per foot, edge-to-wall temperature ratio from 0.4 to 0.8, and normal shock density ratios of approximately 5.3, 6.0, and 12 in Mach 6 air, Mach 10 air, and Mach 6 CF4, respectively. Testing to simulate the effects of ablation from a proposed tile repair concept indicated that transition was not a concern. The experimental protuberance and cavity databases highlighted in this report were used to formulate boundary layer transition correlations that were an integral part of an analytical process to disposition observed Orbiter TPS damage during STS- 114.

Horvath, Thomas J.↗

NASA NTRS2002

Computational Thermochemistry of Jet Fuels and Rocket Propellants

The design of new high-energy density molecules as candidates for jet and rocket fuels is an important goal of modern chemical thermodynamics. The NASA Glenn Research Center is home to a database of thermodynamic data for over 2000 compounds related to this goal, in the form of least-squares fits of heat capacities, enthalpies, and entropies as functions of temperature over the range of 300 - 6000 K. The chemical equilibrium with applications (CEA) program written and maintained by researchers at NASA Glenn over the last fifty years, makes use of this database for modeling the performance of potential rocket propellants. During its long history, the NASA Glenn database has been developed based on experimental results and data published in the scientific literature such as the standard JANAF tables. The recent development of efficient computational techniques based on quantum chemical methods provides an alternative source of information for expansion of such databases. For example, it is now possible to model dissociation or combustion reactions of small molecules to high accuracy using techniques such as coupled cluster theory or density functional theory. Unfortunately, the current applicability of reliable computational models is limited to relatively small molecules containing only around a dozen (non-hydrogen) atoms. We propose to extend the applicability of coupled cluster theory- often referred to as the 'gold standard' of quantum chemical methods- to molecules containing 30-50 non-hydrogen atoms. The centerpiece of this work is the concept of local correlation, in which the description of the electron interactions- known as electron correlation effects- are reduced to only their most important localized components. Such an advance has the potential to greatly expand the current reach of computational thermochemistry and thus to have a significant impact on the theoretical study of jet and rocket propellants.

Crawford, T. Daniel↗

DOE OSTI2021

Initial demonstration of automated fuel performance modeling with 1977 EBR-II metallic fuel pins using BISON code with FIPD and IMIS databases

Using the BISON fuel performance code, simulations were conducted using an automated process to read initial and operating conditions from the Fuels Irradiation and Physics Database (FIPD) and Integral Fast Reactor materials information system (IMIS) database, which contains metallic fuel data from the Experimental Breeder Reactor-II (EBR-II). This work demonstrates use of an integrated framework to access the vast majority of EBR-II experimental fuel pin data to support rapid development of fuel performance models for next-generation metallic fuel systems. With this capability, validation for fuel qualification can be performed rapidly. Between IMIS and FIPD, there is enough information to conduct 1977 unique EBR-II metallic fuel pin histories from 24 different experiments, at varying levels of detail between the two databases. Each of these histories includes a high-resolution power history, flux history, coolant channel flow rates, and coolant channel temperatures. Fission gas release (FGR), cumulative damage fraction (CDF), fuel axial swelling, cladding profilometry, and burnup were all simulated in BISON. The results were compared to post-irradiation examination (PIE) results for the initial demonstration of automated BISON modeling. BISON simulations conducted with IMIS and FIPD were in rough agreement with PIE measurements and calculations. Cladding profilometry, FGR, and fuel axial swelling were found to be in rough agreement with PIE measurements, depending on the physics used within the BISON input files. Here, the mechanical contact solver chosen was found to significantly impact axial fuel swelling and cladding strain predictions. CDF values were assessed to see whether pin failure may have been predicted (CDF ≥ 1). This work suggests that continued development of an automated tool for BISON should focus on inclusion of the Fast Flux Test Facility (FFTF) experimental data for a larger database for metallic fuel, improved physical models to better capture fuel performance, such as fuel-cladding interactions, and a more detailed comparison with available PIE data to further the BISON model development.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Predicting oxidation damage of ultra high-temperature carbide ceramics in extreme environments using machine learning

Determining the oxidation resistance of UHTC carbides in extreme environments is challenging theoretically and experimentally due to the high dimensional complexity of influencing variables and intricate testing setups. Herein we demonstrate the use of machine learning (ML) models trained with experimental literature data to predict the oxide thickness of UHTC carbides exposed to air based on composition, mean grain size, relative densification, holding time, and temperature. A multi-dimensional database with 76 occurrences is created containing experimental results of Hf, Zr, and Ta carbides plus additives. In this study, the preprocessed database is then used to train ML models to predict their oxidation behavior. The trained model predicts the oxidation damage in the form of an average oxide thickness in UHTC carbides with a Mean Absolute Error (MAE) of ±65.45 μm for samples in the testing set that developed thicknesses up to 1000 μm. The model successfully predicted oxidation damage for a recession rate lower than 60 μm/min. It is noticed that the ensemble method MAE is increased to ±134.34 μm while forecasting the oxidation of samples with a recession rate higher than the threshold. The unprecedented approach is a novel way to predict the damage through the oxidation of carbide compounds before processing for a smarter design with room for improvement.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Trust Not Verify? The Critical Need for Data Curation Standards in Materials Informatics

The importance of data curation has been recognized in multiple areas of research; however, the discussion of this important issue is only beginning to emerge in materials science. In this Perspective, we highlight the benefits of using the standardized data curation protocols in materials science and discuss current gaps in accurate and reproducible data reporting using case studies drawn from high-impact materials science papers and well-known databases such as the Crystallography Open Database (COD) and the Cambridge Structural Database (CSD). We argue that both experimental and computational materials scientists need to embrace a culture of rigorous data curation as part of modern research data management. We propose a sample data curation pipeline for materials chemistry and illustrate its use by creating two new materials chemistry databases. Here, we hope that this perspective will serve to catalyze further discussion and promote the continuous development of rigorous data curation practices within the materials science research community. We posit that adherence to best practices of data curation will promote and enhance the reliability, reproducibility, and integrity of materials research and enable the development of reliable AI and machine learning models that critically depend on the use of quality data.

Chemical structure↗

DOE OSTI2024

Privacy Preserving Federated Learning for Advanced Scientific Ecosystems

We present a framework to provide privacy preserving (PP) federating learning (FL) across multiple computational and experimental facilities. This work joins the compute capabilities of National Energy Research Scientific Computing Center (NERSC) and Oak Ridge National Laboratory Research Cloud (ORC) with simulated experimental data, such as those produced at the SLAC National Accelerator Laboratory and Spallation Neutron Source (SNS). We describe the software infrastructure developed to provide privacy for computational and experimental networks. We developed algorithmic privacy across the federated system by embedding database security, computation, and communication into the federation architecture, utilizing scientific tools developed by the experimental community.

Archibald, Rick [ORNL] (ORCID:0000000245389780)↗

DOE OSTI2022

Discrepancy quantification between experimental and simulated data of CO 2 adsorption isotherm using hierarchical Bayesian estimation

Here, to quantitatively analyze the inconsistencies commonly observed between experimental and simulated adsorption isotherms, parameter estimation of adsorption isotherm models was conducted by hierarchical Bayesian estimation with parameter uncertainties being quantified as probability distributions. The estimation method was implemented using Markov Chain Monte Carlo (MCMC) to analyze multiple data sets obtained from different sources, including a publicly available database. To describe the discrepancies of experimental and simulated adsorption data, the simulation data was set as the reference to which experimental measurements were compared. We applied the proposed approach to analyze CO 2 adsorption isotherms that are measured and simulated on zeolite 13X and MIL-101(Cr). In these case studies, the discrepancy of CO 2 adsorption isotherm was successfully quantified between experimental measurements and predictions given by molecular simulations using Grand Canonical Monte Carlo (GCMC), where uncertainties were quantified as probability distributions. Furthermore, experimental data sets that agree well with the GCMC simulation have been identified, providing insights into experimental and measurement methods as well as choosing the right assumptions in the molecular simulation.

42 ENGINEERING↗

DOE OSTI2016

Evolving landscape of low-energy nuclear physics publications

Evolution of low-energy nuclear physics publications over the last 120 years has been analyzed using nuclear physics databases. An extensive study of Nuclear Science References, Experimental Nuclear Reaction Data (EXFOR), and Evaluated Nuclear Structure Data File (ENSDF) contents provides a unique picture of refereed and non-refereed nuclear physics references. Significant fractional contributions of non-refereed reports, private communications and conference proceedings in EXFOR and ENSDF databases in the 1970’s reflect extensive experimental campaigns and an insufficient number of research journals. This trend has been reversed in recent years because the number of measurements is much lower, while number of journals is higher. In addition, nuclear physics results are mainly published in a limited number of journals, such as Physical Review C and Nuclear Physics A. In the present work, historic publication trends and averages have been extracted and analyzed using nuclear data mining techniques. Lastly, the results of this study and implications are discussed and conclusions presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1997

A Database for Propagation Models

The Propagation Models Database is designed to allow the scientists and experimenters in the propagation field to process their data through many known and accepted propagation models. The database is an Excel 5.0 based software that houses user-callable propagation models of propagation phenomena. It does not contain a database of propagation data generated out of the experiments. The database not only provides a powerful software tool to process the data generated by the experiments, but is also a time- and energy-saving tool for plotting results, generating tables and producing impressive and crisp hard copy for presentation and filing.

Kantak, Anil V.↗

NASA NTRS1997

A Database for Propagation Models

Kantak, Anil V.↗

DOE OSTI2021

Confirmation of PNNL Quantitative Infrared Cross-Sections for Isobutane

The Pacific Northwest National Laboratory (PNNL) gas-phase database is a compilation of quantitative experimental (5, 25, 50 °C) infrared spectra of ca. 500 molecules, designed for in situ, standoff or remote sensing of gases and vapors at or near atmospheric pressure. The data are characterized by calibration on both the wavenumber and intensity axes. Recent papers have called into question the PNNL intensity values for isobutane, (2-methylpropane, HC(CH 3 ) 3 ) suggesting discrepancies of 30 to 40%. In this study we re-measure and re-examine the intensity values of isobutane using both similar and alternate methods to those used to generate the original PNNL database spectra. Here, indirect confirmation from literature data of homologous molecules and direct confirmation from new results confirm that for many band integrals across the isobutane spectrum, the original PNNL data are indeed accurate to within the reported 3% experimental uncertainty.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Establishing a Database of High Temperature Salt Properties for Nuclear Applications

The Fluoride-Salt-Cooled High-Temperature Reactor (FHR) is a new reactor concept employing a high temperature liquid salt fluoride coolant. The thermophysical property data for candidate salt coolants is very limited. The uncertainties of these properties are quite high and not well documented. For researchers exploring reactor designs such as the FHR, a database of high temperature liquid salts for nuclear applications is being established. Researchers can use the database, which will be updated with new experimental data, to find thermophysical properties and associated uncertainties for salt coolants to use in their analyses. This paper serves as an introduction of the database and highlights the main three coolants in the database that are considered for use in the FHR design. The salts considered for the Fluoride-Salt-Cooled High- Temperature Reactor (FHR) include LiF-BeF{sub 2} (flibe) and NaFZrF{sub 4} (nafzirf) as potential primary loop coolants and LiF-NaFKF (flinak) as a secondary loop coolant. Flibe is the primary candidate for the primary loop coolant. It has the lowest neutron cross section, is chemically stable with low corrosion rates in high-nickel alloy systems, and is weakly radioactive with the primary activation product tritium resulting in very low radiation levels in the primary loop. Flibe does have some disadvantages, which include toxicity of beryllium and the need to enrich lithium to at least 99.995% Li-7 to maintain a low nuclear cross section. For design analysis, the baseline salt used is nafzirf because it has less attractive neutronic and thermophysical properties. The benefits of nafzirf over flibe including no direct tritium production and lower cost. By designing a reactor to operate using nafzirf, it is assumed that the reactor will operate better using flibe as the coolant. Thus, one can consider the coolants flibe and nafzirf to be bounding primary salt coolants for reactor design. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Validation of Fast Reactor Depletion Tools Using EBR-II Measured Data

The validation of simulation tools for calculating fuel depletion and evolution in fast reactors is vital for design, licensing, deployment, operations, and material accountancy. The Physics Analysis Database (PADB) and Analytical Laboratory (AL) database contain measured data collected from Experimental Breeder Reactor II (EBR-II) and were used to validate the most recent versions of the Argonne Reactor Computation (ARC) tool suite and ORIGEN-S for calculating isotopic compositions in irradiated fast reactor fuel. The PADB contains important modeling and operational information about the EBR-II core design, fuel cycle, and analytical results from the legacy versions of the ARC tool suite. The AL database contains the measured isotopic compositions of irradiated samples taken from core subassemblies. A new procedure was developed for the ARC tool suite to perform the EBR-II depletion simulation, as well as to perform more detailed isotopic calculations using ORIGEN-S calculations by coupling it with the ARC suite. Both the ARC and ARC-ORIGEN results were compared with the AL measured data for all relevant samples and showed good agreement for the major actinides. Good agreement with measured data was also achieved using the ARC-ORIGEN approach for several fission products.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1991

Navier-Stokes calculation of transonic flow past the NTF 65 deg delta wing

Models of four delta wings were built and tested in the 8 x 8 ft Transonic Wind Tunnel at LaRC. The wings are identical in planform shape with a swept-back angle of 65 degrees, but bear different leading edge profiles. The models were tested under pressurized and cryogenic conditions to simulate true flight Reynolds numbers. Data on the aerodynamic forces and pressure distributions at various locations on the wings were taken at various flight Mach numbers and angles of attack. Effects of high Reynolds number and leading edge radius on the aerodynamic characteristics of the wings are being accessed. To thoroughly understand the turbulent, vortical flow around the wings, an effort to perform computational aerodynamic analysis is being made. The objective of the analysis is to supplement and validate the experimental data and explain the high Reynolds number and leading edge effects. GRIDGEN, a software developed by General Dynamics, is being used to generate the grid topology for the flow field around the wings. The flow solver to be used is CFL3D, a computation fluid dynamics code developed at LaRC. Based on the geometric description of the wings, a FORTRAN program called WINGSURF was written to generate the databases defining the surface geometry of the wings. To match the true geometry of the models in the wind tunnel for realistic comparison with experimental results, databases defining the sting support for the wing models were also created by two other FORTRAN programs, STINJOIN and STINREAR. Listing of the programs are attached and the geometry of a typical wing model with the sting support is shown. Other aspects of the investigation are discussed.

Wu, Chivey C.↗