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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 631 records · Page 35

deeprob/ThioesteraseEnzymeSpecificity: EnZymClass-first-release

Characterizing the functional properties of plant acyl-ACP thioesterases (TEs), a key enzyme class used in the production of renewable oleochemicals in microbial hosts, experimentally, can be an expensive and time consuming process since it requires manual screening of thousands of candidates in a database. Using amino acid sequence to computationally predict an enzyme’s function might accelerate this process; however obtaining the necessary amount of information on previously characterized enzymes and their respective sequences required by standard Machine Learning (ML) based approaches to accurately infer sequence-function relationships can be prohibitive, especially with a low-throughput testing cycle. Experimental noise, unbalanced dataset where high sequence similarity does not always imply identical functional properties will further prevent robust prediction performance. Herein we present a ML method, Ensemble method for enZyme Classification (EnZymClass), that is specifically designed to address these issues. We used EnZymClass to classify TEs into short, long and mixed free fatty acid substrate specificity categories. While general guidelines for inferring substrate specificity have been proposed before, prediction of chain-length preference from primary sequence has remained elusive for plant acyl-ACP TEs. By applying EnZymClass to a subset of TEs in the ThYme database, we identified two medium chain TEs, ClFatB3 and CwFatB2, with previously uncharacterized activity in E. coli fatty acid production hosts.

Banerjee, Deepro↗

Compilation of Experimental Yield Data for Spontaneous Fission of 252 Cf

We present a comprehensive compilation and curation of experimental fission yield (FY) data for the spontaneous fission of 252 Cf, extracted from the EXFOR database. The compilation follows a structured methodology developed for prior compilations of neutron-induced fission yields, and incorporates both independent (IFY) and cumulative (CFY) yields. A total of 62 datasets were reviewed, with entries spanning from 1955 to 2021. A significant portion of the literature reports pre-neutron emission yields, which were excluded from the present compilation due to limitations in format compatibility. Each accepted dataset was processed into a standardized JSON format, including metadata, uncertainties, and bibliographic references. Where available, decay radiation information was used to update the FY data using the latest ENSDF evaluations; 237 data points were corrected accordingly. These corrections are fully traceable and preserve original values. The result is a curated dataset suitable for use in nuclear data evaluations. This work is part of an ongoing effort to modernize the handling of FY data and provide evaluators with high-quality, machine-readable experimental inputs

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Flow Visualization, Heat Transfer, and Critical Heat Flux of Flow Boiling in Earth Gravity with Saturated Liquid-Vapor Mixture Inlet Conditions – In Preparation for Experiments Onboard the International Space Station

This study investigates flow boiling of n-Perfluorohexane with saturated two-phase mixture inlet in a rectangular channel of dimensions 114.6-mm heated length, 2.5-mm width, and 5 mm-height. The experiments were performed as part of the Mission Sequence Testing of the Flow Boiling and Condensation Experiment’s (FBCE) Flow Boiling Module (FBM) in the vertical upflow configuration in Earth gravity using the same experimental system that was launched to the International Space Station (ISS) in August 2021. The operating parameters varied are heating configuration (single- and double-sided), mass velocity (380 – 2400 kg/m2s), inlet quality (0.011 – 0.519), and inlet pressure (120 – 179 kPa). High-speed video photographs are presented to explain the two-phase flow patterns within the channel’s heated length. Flow patterns are constituted by low-density and high-density fronts moving along the channel, with the high-density fronts gradually reducing in length due to evaporation. Heat transfer results in terms of flow boiling curves, streamwise wall temperature profiles, streamwise heat transfer coefficient profiles, and average heat transfer coefficients are presented and trends discussed. CHF data from the present experiments are combined with prior databases to compile a consolidated FBCE-CHF database for saturated inlet to expand the ranges of operating conditions and include other flow orientations in Earth gravity. Experimental CHF trends are also discussed. The interfacial lift-off model shows a good CHF predictive accuracy evidenced by a mean absolute error of 11.97% for this consolidated database after constraining it to mass velocities greater than or equal to 500 kg/m2s. Finally, this study confirmed reliability of the upcoming ISS experiments for saturated inlet conditions and the collected Earth-gravity data will be compared to ISS microgravity data.

Flow boiling↗

Overview of Transonic to Hypersonic Stage Separation Tool Development for Multi-Stage-to-Orbit Concepts

An overview of research efforts at NASA in support of the stage separation and ascent aerothermodynamics research program is presented. The objective of this work is to develop a synergistic suite of experimental, computational, and engineering tools and methods to apply to vehicle separation across the transonic to hypersonic speed regimes. Proximity testing of a generic bimese wing-body configuration is on-going in the transonic (Mach numbers 0.6, 1.05, and 1.1), supersonic (Mach numbers 2.3, 3.0, and 4.5) and hypersonic (Mach numbers 6 and 10) speed regimes in four wind tunnel facilities at the NASA Langley Research Center. An overset grid, Navier-Stokes flow solver has been enhanced and demonstrated on a matrix of proximity cases and on a dynamic separation simulation of the bimese configuration. Steady-state predictions with this solver were in excellent agreement with wind tunnel data at Mach 3 as were predictions via a Cartesian-grid Euler solver. Experimental and computational data have been used to evaluate multi-body enhancements to the widely-used Aerodynamic Preliminary Analysis System, an engineering methodology, and to develop a new software package, SepSim, for the simulation and visualization of vehicle motions in a stage separation scenario. Web-based software will be used for archiving information generated from this research program into a database accessible to the user community. Thus, a framework has been established to study stage separation problems using coordinated experimental, computational, and engineering tools.

Murphy, Kelly J.↗

Machine Learning Approaches to Increasing Value of Spaceflight Omics Databases

The number of spaceflight bioscience mission opportunities is too small to allow all relevant biological and environmental parameters to be experimentally identified. Simulated spaceflight experiments in ground-based facilities (GBFs), such as clinostats, are each suitable only for particular investigations -- a rotating-wall vessel may be 'simulated microgravity' for cell differentiation (hours), but not DNA repair (seconds) -- and introduce confounding stimuli, such as motor vibration and fluid shear effects. This uncertainty over which biological mechanisms respond to a given form of simulated space radiation or gravity, as well as its side effects, limits our ability to baseline spaceflight data and validate mission science. Machine learning techniques autonomously identify relevant and interdependent factors in a data set given the set of desired metrics to be evaluated: to automatically identify related studies, compare data from related studies, or determine linkages between types of data in the same study. System-of-systems (SoS) machine learning models have the ability to deal with both sparse and heterogeneous data, such as that provided by the small and diverse number of space biosciences flight missions; however, they require appropriate user-defined metrics for any given data set. Although machine learning in bioinformatics is rapidly expanding, the need to combine spaceflight/GBF mission parameters with omics data is unique. This work characterizes the basic requirements for implementing the SoS approach through the System Map (SM) technique, a composite of a dynamic Bayesian network and Gaussian mixture model, in real-world repositories such as the GeneLab Data System and Life Sciences Data Archive. The three primary steps are metadata management for experimental description using open-source ontologies, defining similarity and consistency metrics, and generating testing and validation data sets. Such approaches to spaceflight and GBF omics data may soon enable unique insight into which measured phenomena correlate to biological mechanisms that are truly affected by spaceflight conditions; which are most likely to be confounded by other variables; and which are insufficiently characterized, significantly increasing existing and future science return from ISS and spaceflight missions.

Gentry, Diana↗

Two-equation turbulence modeling for 3-D hypersonic flows

An investigation to verify, incorporate and develop two-equation turbulence models for three-dimensional high speed flows is presented. The current design effort of hypersonic vehicles has led to an intensive study of turbulence models for compressible hypersonic flows. This research complements an extensive review of experimental data and the current development of 2D turbulence models. The review of experimental data on 2D and 3D flows includes complex hypersonic flows with pressure profiles, skin friction, wall heat transfer, and turbulence statistics data. In a parallel effort, turbulence models for high speed flows have been tested against flat plate boundary layers, and are being tested against the 2D database. In the present paper, we present the results of 3D Navier-Stokes numerical simulations with an improved k-omega two-equation turbulence model against experimental data and empirical correlations of an adiabatic flat plate boundary layer, a cold wall flat plate boundary layer, and a 3D database flow, the interaction of an oblique shock wave and a thick turbulent boundary layer with a free stream Mach number = 8.18 and Reynolds number = 5 x 10 to the 6th.

Bardina, J. E.↗

DARWIN2 Low burnup validation for burnup credit using SFCOMPO PIE database - Verification of ICF values - 14433

The DARWIN package, developed by the CEA and its French partners (AREVA and EDF), provides the parameters required for fuel cycle applications, especially fuel inventory. It is widely used in the French Burnup Credit (BUC) calculation route, based on the connection of the depletion code DARWIN and the Criticality-Safety Package CRISTAL. The experimental validation process of BUC nuclides provided by DARWIN2.3 package consists in the comparison between JEFF-3.1.1-based calculated values of isotopic concentrations and experimental values obtained from the chemical analysis of PWR fuel rod cuts. As a complement to the extensive validation using the French PIE database, specific PIE data chosen for their quality were selected and analyzed in the SFCOMPO database of NEA. A set of 56 samples chosen in PWR-UO{sub 2} experiments was selected, with initial {sup 235}U enrichment between 2.7% and 4.1% and local burnup estimated from {sup 148}Nd measurement varying between 7 and 35 GWd/tHM. This paper provides an overview of calculation - experiment comparison obtained in Takahama-3 17x17, Trino-Vercellese 15x15 and Obrigheim 14x1 for uranium, plutonium isotopes, as well as available fission products contributing to the assembly reactivity. Consistent biases compared to SCALE5 results were obtained. From these results, an analysis is driven using 15 selected samples with low burnup, selected among asymptotic rods of irradiated fuels at 1 or 2 cycles. This paper shows the consistency of the calculation - experiment biases obtained with DARWIN2.3 towards previously defined penalized biases used for the Isotopic Correction Factors (ICF) in BUC applications. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Solvation Thermodynamics of Solutes in Water and Ionic Liquids Using the Multiscale Solvation-Layer Interface Condition Continuum Model

We report molecular assembly processes are generally driven by thermodynamic properties in solutions. Atomistic modeling can be very helpful in designing and understanding complex systems, except that bulk solvent is very inefficient to treat explicitly as discrete molecules. The SLIC/CDC multiscale model combines continuum solvent electrostatics based on the solvent layer interface condition (SLIC) with statistical thermodynamic models for hydrogen bonding and nonpolar modes: cavity formation, dispersion interactions, combinatorial mixing (CDC). The SLIC/CDC model predicts Gibbs energies of solvation for a database of 500 solutes in water with average accuracy better than 1 kcal/mol both for experimental measurements and for explicit-solvent molecular dynamics simulations. The separate SLIC/CDC energy mode values agree quantitatively with those computed from explicit-solvent molecular dynamics. The SLIC/SASA multiscale model combines the SLIC continuum electrostatic model with the solvent accessible surface area (SASA) nonpolar energy mode. The SLIC/SASA model predicts Gibbs energies of solvation with better than 1.4 kcal/mol average accuracy in aqueous systems and better than 1.6 kcal/mol average accuracy in ionic liquids. Both models predict solvation entropies, and are the first implicit-solvation models capable of predicting solvation heat capacities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Disentangling the confounding spectroscopy of C 1 molecules: Without symmetry as a guide, everything is allowed

The spectra of C 1 molecules are confounding in that each of the fundamental vibrational modes transform as the same irreducible representation (A) and hence each band consists of a seemingly random distribution of a-, b-, and c-type transitions. This is in contrast to higher symmetry molecules for which band types are readily deduced by simple symmetry rules. Herein, we present a method to simulate the convoluted rotational contours in the gas-phase spectra of C 1 molecules by combining existing ab initio calculations with Colin Western’s PGOPHER rotational contour program. Specifically, ab initio calculations in the NWC HEM suite of programs were employed to predict the components of the dipole moment derivatives along the principal axes of the moments of inertia. This information was then input into PGOPHER to model the fundamental band contours as a sum of a-, b-, and c-type transitions. This method was applied to simulate the rotational contour spectra of a series of representative C 1 molecules which were then compared against both ab initio stick spectra and experimentally measured broadband IR spectra from the Pacific Northwest National Laboratory infrared gas-phase database. In addition to providing further insight beyond what is revealed in a typical stick spectrum, the simulated contours showed good agreement with the measured spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Photoproduction of π 0 mesons off protons and neutrons in the second and third nucleon resonance regions

Background: Photoproduction of mesons off quasi-free nucleons bound in the deuteron allows to study the elec- tromagnetic excitation spectrum of the neutron and the isospin structure of the excitation of nucleon resonances. The database for such reactions is much more sparse than for free proton targets. Purpose: Study experimentally single π 0 photoproduction off quasi-free nucleons from the deuteron. Investigate nuclear effects by a comparison of the results for free protons and quasi-free protons. Use the quasi-free neutron data (corrected for nuclear effects) to test the predictions of reaction models and partial wave analysis (PWA) for $\gamma$n → nπ 0 derived from the analysis of the other isospin channels. Methods: High statistics angular distributions and total cross sections for the photoproduction of π 0 mesons off the deuteron with coincident detection of recoil nucleons have been measured for the first time. The experiment was performed at the tagged photon beam of the Mainz Microtron (MAMI) accelerator for photon energies between 0.45 GeV and 1.4 GeV, using an almost 4π electromagnetic calorimeter composed of the Crystal Ball and TAPS detectors. A complete kinematic reconstruction of the final state removed the effects of Fermi motion. Results: Significant effects from final state interactions (FSI) were observed for participant protons in comparison to free proton targets (between 30% and almost 40%). The data in coincidence with recoil neutrons were corrected for such effects under the assumption that they are identical for participant protons and neutrons. Reaction model predictions and PWA for $\gamma$n → nπ 0 , based on fits to data for the other isospin channels, disagreed between themselves and no model provided a good description of the new data. Conclusions: The results demonstrate clearly the importance of a measurement of the fully neutral final state for the isospin decomposition of the cross section. Model refits, for example from the Bonn-Gatchina analysis, show that the new and the previous data for the other three isospin channels can be simultaneously described when the contributions of several partial waves are modified. Finally, the results are also relevant for the suppression of the higher resonance bumps in total photoabsorption on nuclei, which are not well understood.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors

A high-performance p -type transparent conductor (TC) does not yet exist but could lead to advances in a wide range of optoelectronic applications and enable new architectures for, e.g., next-generation photovoltaic (PV) devices. High-throughput computational material screenings have been a promising approach to filter databases and identify new p -type TC candidates and some of these predictions have been experimentally validated. However, most of these predicted candidates do not have experimentally achieved properties on par with n -type TCs used in solar cells and therefore have not yet been used in commercial devices. Thus, there is still a significant divide between transforming predictions into results that are actually achievable in the laboratory and an even greater lag in scaling predicted materials into functional devices. In this perspective, we outline some of the major disconnects in this materials discovery process—from scaling computational predictions into synthesizable crystals and thin films in the laboratory to scaling laboratory-grown films into real-world solar devices—and share insights to inform future strategies for TC discovery and design. Published by the American Physical Society 2024

14 SOLAR ENERGY↗

An automated framework for NMR chemical shift calculations of small organic molecules

When using nuclear magnetic resonance (NMR) to assist in chemical identification in complex samples, researchers commonly rely on databases for chemical shift spectra. However, authentic standards are typically depended upon to build libraries experimentally. Considering complex biological samples, such as blood and soil, the entirety of NMR spectra required for all possible compounds would be infeasible to ascertain due to limitations of available standards and experimental processing time. As an alternative, we introduce the in silico Chemical Library Engine (ISiCLE) NMR chemical shift module to accurately and automatically calculate NMR chemical shifts of small organic molecules through use of quantum chemical calculations. ISiCLE performs density functional theory (DFT)-based calculations for predicting chemical properties - specifically NMR chemical shifts in this manuscript - via the open source, high-performance omputational chemistry software, NWChem. ISiCLE calculates the NMR chemical shifts of sets of molecules using any available combination of DFT method, solvent, and NMR-active nuclei, using both user-selected reference compounds and/or linear regression methods. Calculated NMR chemical shifts are provided to the user for each molecule, along with comparisons with respect to a number of metrics commonly used in the literature. Here, we demonstrate ISiCLE using a set of 312 molecules, ranging in size up to 90 carbon atoms. For each, calculation of NMR chemical shifts have been performed with 8 different levels of DFT theory, and with solvation effects using the implicit solvent Conductor-like Screening Model (COSMO). The DFT method dependence of the calculated chemical shifts have been systematically investigated through benchmarking and subsequently compared to experimental data available in the literature. Furthermore, ISiCLE has been applied to a set of 80 methylcyclohexane conformers, combined via Boltzmann weighting and compared to experimental values. We demonstrate that our protocol shows promise in the automation of chemical shift calculations and, ultimately, the expansion of chemical shift libraries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Navier-Stokes calculations of transonic flows past cavities

A computational investigation of subsonic and transonic flows past three dimensional deep and transitional cavities is presented. Computational simulations of these self induced oscillatory flows were generated through time accurate solutions of the Reynolds averaged full Navier-Stokes equations, using the explicit MacCormack scheme. The Reynolds stresses were included through the Baldwin-Lomax algebraic turbulence model with certain modifications. Two cases were computed to demonstrate the capability of the numerical scheme in modeling the complex three dimensional flow features inside a cavity. The results from an experimental investigation were used not only to benchmark the computations, but also to widen the database used for the discussions and conclusions. The computational results include instantaneous and time averaged flow properties everywhere in the computational zone. Time series analyses were performed for the instantaneous pressure values on the cavity floor. The features of deep and transitional cavity flows, and the effects of the sidewall on the cavity flow flowfield are illustrated through computational graphics.

Baysal, Oktay↗

Navier-Stokes calculations of transonic flows past cavities

A computational investigation of subsonic and transonic flows past 3-D deep transitional cavities is presented. Computational simulations of these self-induced oscillatory flows were generated through time-accurate solutions of the Reynolds averaged full Navier-Stokes equations, using the explicit MacCormack scheme. The Reynolds stresses were included through the Baldwin-Lomax algebraic turbulence model with certain modifications. Two cases were computed to demonstrate the capability of the numerical scheme in modeling the complex 3-D flow features inside a cavity. The results from an experimental investigation were used not only to benchmark the computations, but also to widen the database used for the discussions and conclusions. The computational results include instantaneous and time averaged flow properties everywhere in the computational zone. Time series analyses were performed for the instantaneous pressure values on the cavity floor. The features of deep and transitional cavity flows, and the effect of the sidewall on the cavity flow flowfield are illustrated through computational graphics.

Baysal, Oktay↗

The Isolated Synthetic Jet in Crossflow: A Benchmark for Flow Control Simulation

An overview of the data acquisition, reduction, and uncertainty of experimental measurements of the flowfield created by the interaction of an isolated synthetic jet and a turbulent boundary layer is presented. The experimental measurements were undertaken to serve as the second of three computational fluid dynamics validation databases for Active Flow Control. The validation databases were presented at the NASA Langley Research Center Workshop on CFD Validation of Synthetic Jets and Turbulent Separation Control in March, 2004. Detailed measurements were made to document the boundary conditions for the flow and also for the phase-averaged flowfield itself. Three component Laser-Doppler Velocimetry, 2-D Particle Image Velocimetry, and Stereo Particle Image Velocimetry were utilized to document the phase averaged velocity field and the turbulent stresses.

Schaeffler, Norman W.↗

The Isolated Synthetic Jet in Crossflow: A Benchmark for Flow Control Simulation

An overview of the data acquisition, reduction, and uncertainty of experimental measurements made of the flowfield created by the interaction of an isolated synthetic jet and a turbulent boundary layer is presented. The experimental measurements were undertaken to serve as the second of three computational fluid dynamics validation databases for Active Flow Control. The validation databases were presented at the NASA Langley Research Center Workshop on CFD Validation of Synthetic Jets and Turbulent Separation Control in March, 2004. Detailed measurements were made to document the boundary conditions for the flow and also for the phase-averaged flowfield itself. Three component Laser-Doppler Velocimetry, 2-D Particle Image Velocimetry, and Stereo Particle Image Velocimetry were utilized to document the phase-averaged velocity field and the turbulent stresses.

Schaeffler, Norman W.↗

A GPS-Based Pitot-Static Calibration Method Using Global Output-Error Optimization

Pressure-based airspeed and altitude measurements for aircraft typically require calibration of the installed system to account for pressure sensing errors such as those due to local flow field effects. In some cases, calibration is used to meet requirements such as those specified in Federal Aviation Regulation Part 25. Several methods are used for in-flight pitot-static calibration including tower fly-by, pacer aircraft, and trailing cone methods. In the 1990 s, the introduction of satellite-based positioning systems to the civilian market enabled new inflight calibration methods based on accurate ground speed measurements provided by Global Positioning Systems (GPS). Use of GPS for airspeed calibration has many advantages such as accuracy, ease of portability (e.g. hand-held) and the flexibility of operating in airspace without the limitations of test range boundaries or ground telemetry support. The current research was motivated by the need for a rapid and statistically accurate method for in-flight calibration of pitot-static systems for remotely piloted, dynamically-scaled research aircraft. Current calibration methods were deemed not practical for this application because of confined test range size and limited flight time available for each sortie. A method was developed that uses high data rate measurements of static and total pressure, and GPSbased ground speed measurements to compute the pressure errors over a range of airspeed. The novel application of this approach is the use of system identification methods that rapidly compute optimal pressure error models with defined confidence intervals in nearreal time. This method has been demonstrated in flight tests and has shown 2- bounds of approximately 0.2 kts with an order of magnitude reduction in test time over other methods. As part of this experiment, a unique database of wind measurements was acquired concurrently with the flight experiments, for the purpose of experimental validation of the optimization method. This paper describes the GPS-based pitot-static calibration method developed for the AirSTAR research test-bed operated as part of the Integrated Resilient Aircraft Controls (IRAC) project in the NASA Aviation Safety Program (AvSP). A description of the method will be provided and results from recent flight tests will be shown to illustrate the performance and advantages of this approach. Discussion of maneuver requirements and data reduction will be included as well as potential applications.

Foster, John V.↗

Effect of High-Fidelity Ice Accretion Simulations on the Performance of a Full-Scale Airfoil Model

The simulation of ice accretion on a wing or other surface is often required for aerodynamic evaluation, particularly at small scale or low-Reynolds number. While there are commonly accepted practices for ice simulation, there are no established and validated guidelines. The purpose of this article is to report the results of an experimental study establishing a high-fidelity, full-scale, iced-airfoil aerodynamic performance database. This research was conducted as a part of a larger program with the goal of developing subscale aerodynamic simulation methods for iced airfoils. Airfoil performance testing was carried out at the ONERA F1 pressurized wind tunnel using a 72-in. (1828.8-mm) chord NACA 23012 airfoil over a Reynolds number range of 4.5x10(exp 6) to 16.0 10(exp 6) and a Mach number range of 0.10 to 0.28. The high-fidelity, ice-casting simulations had a significant impact on the aerodynamic performance. A spanwise-ridge ice shape resulted in a maximum lift coefficient of 0.56 compared to the clean value of 1.85 at Re = 15.9x10(exp 6) and M = 0.20. Two roughness and streamwise shapes yielded maximum lift values in the range of 1.09 to 1.28, which was a relatively small variation compared to the differences in the ice geometry. The stalling characteristics of the two roughness and one streamwise ice simulation maintained the abrupt leading-edge stall type of the clean NACA 23012 airfoil, despite the significant decrease in maximum lift. Changes in Reynolds and Mach number over the large range tested had little effect on the iced-airfoil performance.

Broeren, Andy P.↗