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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 217 records · Page 12

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NASA NTRS2005

Multiphysics Nuclear Thermal Rocket Thrust Chamber Analysis

The objective of this effort is t o develop an efficient and accurate thermo-fluid computational methodology to predict environments for hypothetical thrust chamber design and analysis. The current task scope is to perform multidimensional, multiphysics analysis of thrust performance and heat transfer analysis for a hypothetical solid-core, nuclear thermal engine including thrust chamber and nozzle. The multiphysics aspects of the model include: real fluid dynamics, chemical reactivity, turbulent flow, and conjugate heat transfer. The model will be designed to identify thermal, fluid, and hydrogen environments in all flow paths and materials. This model would then be used to perform non- nuclear reproduction of the flow element failures demonstrated in the Rover/NERVA testing, investigate performance of specific configurations and assess potential issues and enhancements. A two-pronged approach will be employed in this effort: a detailed analysis of a multi-channel, flow-element, and global modeling of the entire thrust chamber assembly with a porosity modeling technique. It is expected that the detailed analysis of a single flow element would provide detailed fluid, thermal, and hydrogen environments for stress analysis, while the global thrust chamber assembly analysis would promote understanding of the effects of hydrogen dissociation and heat transfer on thrust performance. These modeling activities will be validated as much as possible by testing performed by other related efforts.

Wang, Ten-See↗

NASA NTRS2005

Analysis of Coupled Seals, Secondary and Powerstream Flow Fields in Aircraft and Aerospace Turbomachines

Higher power, high efficiency gas turbine engines require optimization of the seals and secondary flow systems as well as their impact on the powerstream. This work focuses on two aspects: 1. To apply the present day CFD tools (SCISEAL) to different real-life secondary flow applications from different original equipment manufacturers (OEM s) to provide feedback data and 2. Develop a computational methodology for coupled time-accurate simulation of the powerstream and secondary flow with emphasis on the interaction between the disk-cavity and rim seals flows with the powerstream (SCISEAL-MS-TURBO). One OEM simulation was of the Allison Engine Company T-56 turbine drum cavities including conjugate heat transfer with good agreement with data and provided design feedback information. Another was the GE aspirating seal where the 3-D CFD simulations played a major role in analysis and modification of that seal configuration. The second major objective, development of a coupled flow simulation capability was achieved by using two codes MS-TURBO for the powerstream and SCISEAL for the secondary flows with an interface coupling algorithm. The coupled code was tested against data from three differed configurations: 1. bladeless-rotor-stator-cavity turbine test rig, 2. UTRC high pressure turbine test rig, and, 3. the NASA Low-Speed-Air Compressor rig (LSAC) with results and limitations discussed herein.

Athavale, M. M.↗

NASA NTRS2007

STEREO Mission Design

STEREO (Solar-TErestrial RElations Observatory) is the third mission in the Solar Terrestrial Probes program (STP) of the National Aeronautics and Space Administration (NASA). STEREO is the first mission to utilize phasing loops and multiple lunar flybys to alter the trajectories of more than one satellite. This paper describes the launch computation methodology, the launch constraints, and the resulting nine launch windows that were prepared for STEREO. More details are provided for the window in late October 2006 that was actually used.

Dunham, David W.↗

NASA NTRS2008

A Computational Approach for Model Update of an LS-DYNA Energy Absorbing Cell

NASA and its contractors are working on structural concepts for absorbing impact energy of aerospace vehicles. Recently, concepts in the form of multi-cell honeycomb-like structures designed to crush under load have been investigated for both space and aeronautics applications. Efforts to understand these concepts are progressing from tests of individual cells to tests of systems with hundreds of cells. Because of fabrication irregularities, geometry irregularities, and material properties uncertainties, the problem of reconciling analytical models, in particular LS-DYNA models, with experimental data is a challenge. A first look at the correlation results between single cell load/deflection data with LS-DYNA predictions showed problems which prompted additional work in this area. This paper describes a computational approach that uses analysis of variance, deterministic sampling techniques, response surface modeling, and genetic optimization to reconcile test with analysis results. Analysis of variance provides a screening technique for selection of critical parameters used when reconciling test with analysis. In this study, complete ignorance of the parameter distribution is assumed and, therefore, the value of any parameter within the range that is computed using the optimization procedure is considered to be equally likely. Mean values from tests are matched against LS-DYNA solutions by minimizing the square error using a genetic optimization. The paper presents the computational methodology along with results obtained using this approach.

Horta, Lucas G.↗

NASA NTRS2011

Efficient Solution of Three-Dimensional Problems of Acoustic and Electromagnetic Scattering by Open Surfaces

We present a computational methodology (a novel Nystrom approach based on use of a non-overlapping patch technique and Chebyshev discretizations) for efficient solution of problems of acoustic and electromagnetic scattering by open surfaces. Our integral equation formulations (1) Incorporate, as ansatz, the singular nature of open-surface integral-equation solutions, and (2) For the Electric Field Integral Equation (EFIE), use analytical regularizes that effectively reduce the number of iterations required by iterative linear-algebra solution based on Krylov-subspace iterative solvers.

sound-soft acoustic scattering↗

NASA NTRS2015

Free-Energy Calculations. A Mathematical Perspective

Ion channels are pore-forming assemblies of transmembrane proteins that mediate and regulate ion transport through cell walls. They are ubiquitous to all life forms. In humans and other higher organisms they play the central role in conducting nerve impulses. They are also essential to cardiac processes, muscle contraction and epithelial transport. Ion channels from lower organisms can act as toxins or antimicrobial agents, and in a number of cases are involved in infectious diseases. Because of their important and diverse biological functions they are frequent targets of drug action. Also, simple natural or synthetic channels find numerous applications in biotechnology. For these reasons, studies of ion channels are at the forefront of biophysics, structural biology and cellular biology. In the last decade, the increased availability of X-ray structures has greatly advanced our understanding of ion channels. However, their mechanism of action remains elusive. This is because, in order to assist controlled ion transport, ion channels are dynamic by nature, but X-ray crystallography captures the channel in a single, sometimes non-native state. To explain how ion channels work, X-ray structures have to be supplemented with dynamic information. In principle, molecular dynamics (MD) simulations can aid in providing this information, as this is precisely what MD has been designed to do. However, MD simulations suffer from their own problems, such as inability to access sufficiently long time scales or limited accuracy of force fields. To assess the reliability of MD simulations it is only natural to turn to the main function of channels - conducting ions - and compare calculated ionic conductance with electrophysiological data, mainly single channel recordings, obtained under similar conditions. If this comparison is satisfactory it would greatly increase our confidence that both the structures and our computational methodologies are sufficiently accurate. Channel conductance, defined as the ratio of ionic current through the channel to applied voltage, can be calculated in MD simulations by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. If the current is small, a voltage significantly higher than the experimental one needs to be applied to collect sufficient statistics of ion crossing events. Then, the calculated conductance has to be extrapolated to the experimental voltage using procedures of unknown accuracy. Instead, we propose an alternative approach that applies if ion transport through channels can be described with sufficient accuracy by the one-dimensional diffusion equation in the potential given by the free energy profile and applied voltage. Then, it is possible to test the assumptions of the equation, recover the full voltage/current dependence, determine the reliability of the calculated conductance and reconstruct the underlying (equilibrium) free energy profile, all from MD simulations at a single voltage. We will present the underlying theory, model calculations that test this theory and simulations on ion conductance through a channel that has been extensively studied experimentally. To our knowledge this is the first case in which the complete, experimentally measured dependence of the current on applied voltage has been reconstructed from MD simulations.

free energy↗

NASA NTRS2018

Smallholder Crop Area Mapped with Wall-To-Wall WorldView Sub-Meter Panchromatic Image Texture: A Test Case for Tigray, Ethiopia

Global food production in the developing world occurs within sub-hectare fields that are difficult to identify with moderate resolution satellite imagery. Knowledge about the distribution of these fields is critical in food security programs. We developed a semi-automated image segmentation approach using wall-to-wall sub-meter imagery with high-performance computing to map crop area (CA) throughout Tigray, Ethiopia that encompasses over 41,000 km (exp 2). Multiple processing streams were tested to minimize mapping error while applying five unique smoothing kernels to capture differences in land surface texture associated to CA. Typically, very-small fields (mean < 2 ha) have a smooth image roughness compared to natural scrub/shrub woody vegetation at the ~1m scale and these features can be segmented in panchromatic imagery with multi-level histogram thresholding. Multi-temporal very-high resolution (VHR) panchromatic imagery with multi-spectral VHR are sufficient in extracting critical CA information needed in food security programs. A 2011 to 2015 CA map was produced, using over 3000 WorldView-1 panchromatic images wall-to-wall in 1/2 deg mosaics for Tigray, Ethiopia. CA was evaluated with nearly 3000 WorldView-2 2m multispectral 250 X 250 m image subsets by seven expert interpretations, and with in-situ global positioning system photography. CA estimates ranged from 32 to 41% in sub regions of Tigray with median maximum per bin commission and omission errors of 11% and 1% respectively, with most of the error occurring in bins <15%. This empirical, simple, and low direct cost approach via U.S. government license agreement to access commercial VHR data, could be a viable big-data high-performance computing methodology to extract wall-to-wall CA for other regions of the world that have very-small agriculture fields with similar image texture."

Ethiopia↗

DOE OSTI2016

ROD INTERNAL PRESSURE QUANTIFICATION AND DISTRIBUTION ANALYSIS USING FRAPCON

The discharge rod internal pressure (RIP) and cladding hoop stress (CHS) distributions are quantified forWatts BarNuclearUnit 1 (WBN1) fuel rods by modeling core cycle design data, intercycle assembly movements, operation data (including modeling significant trips and downpowers), and as-built fuel enrichments and densities of each fuel rod in FRAPCON-3.5. An alternate model for the amount of helium released from zirconium diboride (ZrB2) integral fuel burnable absorber (IFBA) layers is derived and applied to FRAPCON output data to quantify the RIP and CHS for these fuel rods. SCALE/Polaris is used to quantify fuel rod-specific spectral quantities and the amount of gaseous fission products produced in the fuel for use in FRAPCON inputs. Fuel rods with ZrB2 IFBA layers (i.e., IFBA rods) are determined to have RIP predictions that are elevated when compared to fuel rod without IFBA layers (i.e., standard rods) despite the fact that IFBA rods often have reduced fill pressures and annular fuel blankets. Cumulative distribution functions (CDFs) are prepared from the distribution of RIP predictions for all standard and IFBA rods. The provided CDFs allow for the determination of the portion of WBN1 fuel rods that exceed a specified RIP limit. Lastly, improvements to the computational methodology of FRAPCON are proposed.

cladding hoop stress↗

DOE OSTI2017

3D Microstructures for Materials and Damage Models

Many challenges exist with regard to understanding and representing complex physical processes involved with ductile damage and failure in polycrystalline metallic materials. Currently, the ability to accurately predict the macroscale ductile damage and failure response of metallic materials is lacking. Research at Los Alamos National Laboratory (LANL) is aimed at building a coupled experimental and computational methodology that supports the development of predictive damage capabilities by: capturing real distributions of microstructural features from real material and implementing them as digitally generated microstructures in damage model development; and, distilling structure-property information to link microstructural details to damage evolution under a multitude of loading states.

36 MATERIALS SCIENCE↗

DOE OSTI2018

APPLICATION OF THE FAVOR-OCI FRACTURE MECHANICS COMPUTER PROGRAM TO ASME CODE SECTION XI, IWB-3610 FLAW ACCEPTANCE CRITERIA EVALUATIONS

This paper presents an overview of added features in a new version of the FAVOR (Fracture Analysis of Vessels Oak Ridge) computer code called FAVOR-OCI. The original FAVOR code was developed at the US Department of Energy’s Oak Ridge National Laboratory (ORNL) under the sponsorship of the US Nuclear Regulatory Commission (NRC). FAVOR is applied by US and international nuclear power industries to perform deterministic and probabilistic fracture mechanics analyses of commercial nuclear reactor pressure vessels (RPVs). Appli-cations of FAVOR are focused on insuring that the structural integrity of aging, and increasingly embrittled, RPVs is main-tained throughout their licensed service life. Based on the final ORNL release of FAVOR, v16.1, FAVOR-OCI extends existing deterministic features of FAVOR while preserving all prev-iously-existing probabilistic capabilities of FAVOR.The objective of this paper is to describe new deterministic features in FAVOR-OCI that can be applied to analytical evaluations of planar flaws. These evaluations are consistent with the acceptance criteria of ASME Code, Section XI, Article IWB-3610, including Subarticles IWB-3611 (acceptance based on flaw size) and IWB-3612 (acceptance based on applied stress intensity factor). The linear elastic fracture mechanics (LEFM) capabilities of FAVOR-OCI also incorporate the analytical procedures presented in the Nonmandatory Appendix A, Analysis of Flaws, Article A-3000, Method of KI Determination, for both surface and subsurface (embedded) flaws.The paper describes a computational methodology for determining critical values of fracture-related parameters that satisfy ASME Code Section XI acceptance criteria for flaws exposed to multiple thermal-hydraulic transients. These com-pute-intensive analyses can be carried out with a single execution of FAVOR-OCI. The new methodology determines critical values by solving for either the point of tangency or point of intersection between applied KI versus time histories and a user-selected fracture toughness material property (e.g., ASME KIc, FAVOR Weibull KIc, or Master Curve Weibull KJc) for surface or subsurface flaws. Situations where warm prestress conditions apply can also be addressed. The paper highlights a need for this new capability via applications to a recent independent review of safety cases for RPVs in two Belgian nuclear power plants (NPPs). That review required ASME Section XI assessments of several thousand embedded, quasi-laminar flaws in the wall of each RPV. Analysis results provided by the new capability contributed to the technical bases compiled from several sources by the Belgian nuclear regulatory agency (FANC) and eventually used by FANC to justify the restart of these NPPs.

Dickson, Terry L.↗

DOE OSTI2019

Automating Anharmonic Lattice Thermal Conductivity Calculations using Compressed Sensing Lattice Dynamics [Poster]

Engineering heat transfer is critical for applications in heat exchangers, semiconductor devices, thermoelectrics and more. This demand motivates a high-throughput computational methodology for systematically designing materials with improved thermal properties. One emerging method which can rapidly and explicitly consider phonon-phonon interactions even for highly anharmonic materials is Compressive Sensing Lattice Dynamics (CSLD). In fact, CSLD accurately predicts 2nd (harmonic) and 3rd+ order (anharmonic) interatomic force constants (IFCs) with orders of magnitude fewer Density Functional Theory (DFT) calculations than conventional methods. However, doing CSLD can be an exhaustive, many-step process requiring an intimate knowledge of its sensitivity to parameters. Consequently, this work implements an automatic CSLD workflow capable of obtaining the thermal conductivity of potentially thousands of materials, benchmarks the stability of the workflow against materials with a range of anharmonicity, and begins constructing a dataset of thermal conductivity values and phonon dispersion curves to be stored in the Materials Project for public use.

Chang, Rees↗

NASA NTRS2005

Baseline Computational Fluid Dynamics Methodology for Longitudinal-Mode Liquid-Propellant Rocket Combustion Instability

A computational method for the analysis of longitudinal-mode liquid rocket combustion instability has been developed based on the unsteady, quasi-one-dimensional Euler equations where the combustion process source terms were introduced through the incorporation of a two-zone, linearized representation: (1) A two-parameter collapsed combustion zone at the injector face, and (2) a two-parameter distributed combustion zone based on a Lagrangian treatment of the propellant spray. The unsteady Euler equations in inhomogeneous form retain full hyperbolicity and are integrated implicitly in time using second-order, high-resolution, characteristic-based, flux-differencing spatial discretization with Roe-averaging of the Jacobian matrix. This method was initially validated against an analytical solution for nonreacting, isentropic duct acoustics with specified admittances at the inflow and outflow boundaries. For small amplitude perturbations, numerical predictions for the amplification coefficient and oscillation period were found to compare favorably with predictions from linearized small-disturbance theory as long as the grid exceeded a critical density (100 nodes/wavelength). The numerical methodology was then exercised on a generic combustor configuration using both collapsed and distributed combustion zone models with a short nozzle admittance approximation for the outflow boundary. In these cases, the response parameters were varied to determine stability limits defining resonant coupling onset.

Litchford, R. J.↗

NASA NTRS1986

A computer-based specification methodology

Standard practices for creating and using system specifications are inadequate for large, advanced-technology systems. A need exists to break away from paper documents in favor of documents that are stored in computers and which are read and otherwise used with the help of computers. An SADT-based system, running on the proposed Space Station data management network, could be a powerful tool for doing much of the required technical work of the Station, including creating and operating the network itself.

Munck, Robert G.↗

NASA NTRS1983

Computational aerodynamic design methodology

The transonic wing design process has been vastly improved at Lockheed-Georgia. The revised design procedure enhances useability and reliability by combining numerical optimization and inverse design into a single wing design code with transonic analysis provided by a modified version of FLO22. A more versatile set of geometric decision variables has been integrated into the optimization portion for geometry perturbations. An automatic restart feature permits the interchangeability of solutions between optimization and inverse design as the design progresses. In combination, these improvements enable practical utilization of a VAX 11/780 computer and significantly reduce the elapsed time required to complete a transonic wing design.

Burris, C. B.↗

DOE OSTI2026

Uniting Theory and Experiment to Deliver Flexible MOFS for Superior Methane (NG) Storage

The objective of the project was to use previous insights developed through synthesis and quantitative modeling of rigid metal–organic frameworks (MOFs) in an established synergistic theoretical/experimental team to create, modify, and evaluate flexible MOFs (FlexMOFs) for natural gas (NG) storage and release at practically useful pressures and transform the NG storage economy. The goal was reduced pressure absorbed natural gas (ANG) FlexMOF storage at operating pressures less than 100 bar with physisorption exploiting the favorable thermodynamics and kinetics of flexible porous material opening in response to adsorption. Hydrogen behavior in this context was also considered. The specific aim of the project was to design and develop a standard computational modeling methodology for, first, detailed atomistic retrodiction of FlexMOF gating behavior and ultimately prediction of the effects of functionalization and/or substitution on structural transitioning. The project was also geared towards the establishment of the interaction of methane with the framework and binding sites using modeling and the FlexMOF will be both internally and external validated as a SMART metric. This has value to the scientific community both from the obvious standpoint of providing a better understanding of the promising test case systems (CdIF-13 and the MIL-53(Al) series of MOFs), but also in providing an avenue of obtaining insight into these FlexMOF systems in general, which is of particular interest given the tendency of structure-function correlation to lag behind synthesis methodology (making the latter a hit or miss proposition for applications). This gap remains significant for FlexMOF systems whose gate opening behaviors complicate computational examination. The computational methodologies are relatively inexpensive in terms of both money and computational resources enhancing the general viability of these methodologies. The ultimate gain to the public will be in the application of these techniques to design systems for natural gas storage and use to cut down on green-house emissions.

03 NATURAL GAS↗

NASA NTRS2003

Base-Bleed Effect on X-33 Aerospike Plume Induced Base-Heating Environment During Power-Pack Out

A computational heat transfer methodology was developed to study the dual-engine linear aerospike plume induced base-heating environment during one power-pack out, in ascent flight. One power-pack out results in reduction of power levels for both engines. That, in turn, reduces the amount of base-bleed and changes the distribution of base-bleed on the two pillows. Hence, the concern of increased base-heating during power-pack out. The thermo-flowfield of the entire vehicle was computed. The computational methodology for the convective heating is based on a three-dimensional, finite-volume, viscous, chemically reacting, and pressure-based computational fluid dynamics formulation. The computational methodology for the radiative heating is based on a three-dimensional, finite-volume, and spectral-line-based weighted-sum-of-gray-gases absorption computational radiation heat transfer formulation. A separate radiation model was used for diagnostic purposes. The computational methodology was systematically benchmarked. In this study, near-base radiative heat fluxes were computed and they compared well with those measured from an installed linear aerospike engine tests. The base-heating environment of 18 trajectory points selected from three power-pack out ascent scenarios was computed and is presented here. The power-pack out condition has the most impact on convective base-heating when it happens early in flight. The some of its impact comes from the asymmetric and reduced base-bleed.

Wang, Tee-See↗

NASA NTRS1988

Methodology for matching experimental and computational aerodynamic data

Correction factor methodologies have been developed which use steady experimental or analytical pressure or force data to correct steady and unsteady aerodynamic calculations. Three methods of calculating correction factors have been developed to match steady surface pressure distributions, to match airfoil section forces and moments. Data for a rectangular supercritical wing that was previously tested in the NASA Langley Research Center Transonic Dynamics Tunnel have been used to determine correction factors to match surface pressure distributions for a range of Mach numbers.

Wieseman, Carol D.↗

DOE OSTI2024

First-principles study of the Stark shift effect on the zero-phonon line of the NV center in diamond

Point defects in semiconductors are attractive candidates for quantum information science applications owing to their ability to act as spin-photon interface or single-photon emitters. However, the coupling between the change of dipole moment upon electronic excitation and stray electric fields in the vicinity of the defect, an effect known as Stark shift, can cause significant spectral diffusion in the emitted photons. In this work, using first principles computations, we revisit the methodology to compute the Stark shift of point defects up to the second order. The approach consists of applying an electric field on a defect in a slab and monitoring the changes in the computed zero-phonon line (i.e., difference in energy between the ground and excited state) obtained from constraining the orbital occupations (constrained-DFT). Here, we study the Stark shift of the negatively charged nitrogen-vacancy (NV) center in diamond using this slab approach. We discuss and compare two approaches to ensure a negatively charged defect in a slab and we show that converged values of the Stark shift measured by the change in dipole moment between the ground and excited states (Δ⁢μ) can be obtained. We obtain a Stark shift of Δ⁢μ = 2.68⁢D using the semilocal GGA-PBE functional and of Δ⁢μ = 2.23⁢D using the HSE hybrid functional. These values are in good agreement with experimental results. We also show that modern theory of polarization can be used on constrained-DFT to obtain Stark shifts in very good agreement with the slab computations.

36 MATERIALS SCIENCE↗