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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 145 records · Page 8

Database of ab initio L-edge X-ray absorption near edge structure

Abstract The L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The initial release of the database contains more than 140,000 L-edge spectra for more than 22,000 structures generated using a high-throughput computational workflow. The data is disseminated through the Materials Project and addresses a critical need for L-edge XANES spectra among the research community.

42 ENGINEERING↗

Putting Humpty Dumpty Back Together Again: What Does Protein Quantification Mean in Bottom-Up Proteomics?

Bottom-up proteomics provides peptide measurements and has been invaluable for moving proteomics into large-scale analyses. Commonly, a single quantitative value is reported for each protein-coding gene by aggregating peptide quantities into protein groups following protein inference or parsimony. However, given the complexity of both RNA splicing and post-translational protein modification, it is overly simplistic to assume that all peptides that map to a singular protein-coding gene will demonstrate the same quantitative response. Here, by assuming that all peptides from a protein-coding sequence are representative of the same protein, we may miss the discovery of important biological differences. To capture the contributions of existing proteoforms, we need to reconsider the practice of aggregating protein values to a single quantity per protein-coding gene.

59 BASIC BIOLOGICAL SCIENCES↗

Modeling turbulent impurity transport in the SOL of DIII-D with a reduced model

A novel impurity transport model that approximates SOL turbulence as a fluctuating poloidal electric field is shown to be an acceptable replacement for the traditional approach of assigning an arbitrary radial diffusion coefficient to the impurity ions. The model is implemented in the DIVIMP impurity transport code and applied to an L-Mode tungsten divertor experiment on DIII-D. The poloidal electric field is represented as fluctuating between ±1000 V m –1 based on previous measurements. The resulting intermittent v r = E θ × B T transport causes ions to transport both into the core as well as into the far-SOL. Simultaneous agreement with estimates of the W density just inside the separatrix as well as in the far-SOL is obtained (n W ~ 10 14 m –3 and n W ~ 10 12 m –3 , respectively). Prompt re-deposition of the W ions was necessary to obtain agreement (f redep ~ 99%). Here, we conclude that simulating impurity transport using a physics-based approximation for turbulence in the SOL, versus arbitrarily assigning diffusion coefficients, may enable better reactor scale predictions of core impurity contamination.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Preparation & shipping of ten neutron irradiated Eurofer97 steel variants to HFIR for SANS experiments

At ORNL, ten variants of Eurofer97 steel were irradiated in the high flux isotope reactor (HFIR) to ~2.94 – 3.24 dpa at 300 ± 30 °C, as part of the EUROfusion Lot-IV collaboration. The irradiations were performed in non-instrumented rabbit capsules in the flux trap region, which included SS-J3 type tensile samples and M4-CVN multi-notch bend bars. Their full set of microstructure and mechanical properties were previously reported in multiple previous publications. In this project, half-broken irradiated and nonirradiated SS-J3 tensile samples from ten alloys, code-named H, I, J, K, L, M, N, O, P and E, were prepared and shipped for facilitating small angle neutron scattering (SANS) experiments at the HFIR general purpose (GP)-SANS beam line. This report summarizes the completed tasks which included canister moves at the Irradiated Materials Examination and Testing (IMET) hot-cell facility to retrieve the samples from long-term storage, loading of the ten irradiated samples at IMET inside lead (Pb) piglets that were specifically provided by ORNL for SANS experiments and radiological shipment from IMET facility to the HFIR hot cells for performing SANS experiments. In addition to the irradiated samples, ten nonirradiated half-broken pieces from the Eurofer97 variants were also provided to HFIR for SANS.

36 MATERIALS SCIENCE↗

A recommended R equals 1/2, K equals 32, Quick-Look-In convolutional code for NASA use

A new R = 1/2 K = 32 quick-look-in code is described and compared to the R = 1/2 K = 32 Massey-Costello code now used in some NASA systems. The new code, has the optimum distance profile property. This new code is shown, by comparison of Fano sequential decoding performance on a simulated Gaussian noise channel, to be computationally superior to the Massey-Costello code. The new code is also shown to be superior to the Massey-Costello code according to several analytical code criteria.

Massey, J. L.↗

Review of finite fields: Applications to discrete Fourier, transforms and Reed-Solomon coding

An attempt is made to provide a step-by-step approach to the subject of finite fields. Rigorous proofs and highly theoretical materials are avoided. The simple concepts of groups, rings, and fields are discussed and developed more or less heuristically. Examples are used liberally to illustrate the meaning of definitions and theories. Applications include discrete Fourier transforms and Reed-Solomon coding.

Wong, J. S. L.↗

Prebiotic polynucleotides and polypeptides

Work on the nonenzymatic replication of polynucleotides is discussed emphasizing sequence dependence and showing that alternating polynucleotides should replicate more easily than any others. Experimental work is described showing that polypeptides in which hydrophobic and hydrophilic residues alternate, adopt a beta structure in aqueous solution. The possible relevance of these observations for the evolution of the genetic code is given.

Orgel, L. E.↗

Analytical predictions of RTG power degradation

The DEGRA computer code that is based on a mathematical model which predicts performance and time-temperature dependent degradation of a radioisotope thermoelectric generator is discussed. The computer code has been used to predict performance and generator degradation for the selenide Ground Demonstration Unit (GDS-1) and the generator used in the Galileo Project. Results of parametric studies of load voltage vs generator output are examined as well as the I-V curve and the resulting predicted power vs voltage. The paper also discusses the increased capability features contained in DEGRA2 and future plans for expanding the computer code performance.

Noon, E. L.↗

A chimera grid scheme

A mesh system composed of multiple overset body-conforming grids is described for adapting finite-difference procedures to complex aircraft configurations. In this so-called 'chimera mesh,' a major grid is generated about a main component of the configuration and overset minor grids are used to resolve all other features. Methods for connecting overset multiple grids and modifications of flow-simulation algorithms are discussed. Computational tests in two dimensions indicate that the use of multiple overset grids can simplify the task of grid generation without an adverse effect on flow-field algorithms and computer code complexity.

Steger, J. L.↗

Unsteady aerodynamic simulation of multiple bodies in relative motion

A prototype method for time-accurate simulation of multiple aerodynamic bodies in relative motion is presented. The method is general and features unsteady chimera domain decomposition techniques and an implicit approximately factored finite-difference procedure to solve the time-dependent thin-layer Navier-Stokes equations. The method is applied to a set of two- and three-dimensional test problems to establish spatial and temporal accuracy, quantify computational efficiency, and begin to test overall code robustness.

Meakin, Robert L.↗

Unsteady aerodynamic simulation of multiple bodies in relative motion: A prototype method

A prototype method for time-accurate simulation of multiple aerodynamic bodies in relative motion is presented. The method is general and features unsteady chimera domain decomposition techniques and an implicit approximately factored finite-difference procedure to solve the time-dependent thin-layer Navier-Stokes equations. The method is applied to a set of two- and three- dimensional test problems to establish spatial and temporal accuracy, quantify computational efficiency, and begin to test overall code robustness.

Meakin, Robert L.↗

Aqueous alteration on the parent bodies of carbonaceous chondrites: Computer simulations of late-stage oxidation

CI carbonaceous chondrites may be products of hydrous alteration of CV- or anhydrous CM-type materials. The CIs typically contain veins filled with carbonates and sulfates, probably indicating a period of late stage aqueous alteration under oxidizing conditions. To test this idea, computer simulations of aqueous alteration of CV- and CM-type carbonaceous were performed. Simulations were restricted to the oxidation of hydrous mineral assemblages produced in previous simulations in order to determine whether further reaction and oxidation results in the phyllosilicate, carbonate, sulfate and oxide vein assemblages typical of CI carbonaceous chondrites. Our simulations were performed at 1, 25, 100, and 150 C (the appropriate temperature range) for the CV and CM mineral assemblages and using the computer code EQ3/6.

Bourcier, W. L.↗

3D Simulation: Microgravity Environments and Applications

Most, if not all, 3-D and Virtual Reality (VR) software programs are designed for one-G gravity applications. Space environments simulations require gravity effects of one one-thousandth to one one-million of that of the Earth's surface (10(exp -3) - 10(exp -6) G), thus one must be able to generate simulations that replicate those microgravity effects upon simulated astronauts. Unfortunately, the software programs utilized by the National Aeronautical and Space Administration does not have the ability to readily neutralize the one-G gravity effect. This pre-programmed situation causes the engineer or analysis difficulty during micro-gravity simulations. Therefore, microgravity simulations require special techniques or additional code in order to apply the power of 3D graphic simulation to space related applications. This paper discusses the problem and possible solutions to allow microgravity 3-D/VR simulations to be completed successfully without program code modifications.

Hunter, Steve L.↗

Collaborative Software Development in Support of Fast Adaptive AeroSpace Tools (FAAST)

A collaborative software development approach is described. The software product is an adaptation of proven computational capabilities combined with new capabilities to form the Agency's next generation aerothermodynamic and aerodynamic analysis and design tools. To efficiently produce a cohesive, robust, and extensible software suite, the approach uses agile software development techniques; specifically, project retrospectives, the Scrum status meeting format, and a subset of Extreme Programming's coding practices are employed. Examples are provided which demonstrate the substantial benefits derived from employing these practices. Also included is a discussion of issues encountered when porting legacy Fortran 77 code to Fortran 95 and a Fortran 95 coding standard.

Kleb, William L.↗

Event Generators for Simulating Heavy Ion Interactions of Interest in Evaluating Risks in Human Spaceflight

Simulating the Space Radiation environment with Monte Carlo Codes, such as FLUKA, requires the ability to model the interactions of heavy ions as they penetrate spacecraft and crew member's bodies. Monte-Carlo-type transport codes use total interaction cross sections to determine probabilistically when a particular type of interaction has occurred. Then, at that point, a distinct event generator is employed to determine separately the results of that interaction. The space radiation environment contains a full spectrum of radiation types, including relativistic nuclei, which are the most important component for the evaluation of crew doses. Interactions between incident protons with target nuclei in the spacecraft materials and crew member's bodies are well understood. However, the situation is substantially less comfortable for incident heavier nuclei (heavy ions). We have been engaged in developing several related heavy ion interaction models based on a Quantum Molecular Dynamics-type approach for energies up through about 5 GeV per nucleon (GeV/A) as part of a NASA Consortium that includes a parallel program of cross section measurements to guide and verify this code development.

Wilson, Thomas L.↗

LEWICE3D/GlennHT Particle Analysis of the Honeywell Al502 Low Pressure Compressor

A flow and ice particle trajectory analysis was performed for the booster of the Honeywell AL502 engine. The analysis focused on two closely related conditions one of which produced a rollback and another which did not rollback during testing in the Propulsion Systems Lab at NASA Glenn Research Center. The flow analysis was generated using the NASA Glenn GlennHT flow solver and the particle analysis was generated using the NASA Glenn LEWICE3D v3.56 ice accretion software. The flow and particle analysis used a 3D steady flow, mixing plane approach to model the transport of flow and particles through the engine. The inflow conditions for the rollback case were: airspeed, 145 ms; static pressure, 33,373 Pa; static temperature, 253.3 K. The inflow conditions for the non-roll-back case were: airspeed, 153 ms; static pressure, 34,252 Pa; static temperature, 260.1 K. Both cases were subjected to an ice particle cloud with a median volume diameter of 24 microns, an ice water content of 2.0 gm3 and a relative humidity of 100 percent. The most significant difference between the rollback and non-rollback conditions was the inflow static temperature which was 6.8 K higher for the non-rollback case.

Ice Accretion Codes↗