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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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DOE OSTI2020

BISON capability and validation for U3Si2, Cr2O3-doped UO2, FeCrAl, and Cr-coated Zircaloy ATF concepts

Development, implementation, and validation of material and behavior models for accident tolerant fuel (ATF) concepts in the BISON fuel performance code began in 2014 in response to the events that occurred at the Fukushima Daichii nuclear power plant in March 2011. Early on, the focus was on U3Si2 fuel and FeCrAl cladding as part of a high-impact problem through the Nuclear Energy and Advanced Model- ing Simulation program [1]. Then, developments for Cr2O3- doped UO2 fuel, as well as SiC-SiC and Cr-coated Zircaloy cladding began based upon industry interests. Near the end of fiscal year 2018 the Consortium for Advanced Simulation of Light Water Reactors took over further Accident Tolerant Fuel (ATF) work in BISON in support of Nuclear Regulatory Commission (NRC) engagement. Discussions with the NRC clarified their list of priority fuel and cladding concepts, which included Cr2O3-doped UO2 and U3Si2 fuels, as well as Cr-coated Zircaloy and FeCrAl claddings. Further, reports similar in form to NUREG/CR-7024 [2] that was developed for traditional light water reactor (LWR) materials, UO2 fuel with Zircaloy claddings were created for the priority fuel and cladding concepts. In this paper select details from the reports entitled "ATF material model development and validation for priority fuel concepts" [3] and "ATF material model development and validation for priority cladding concepts" [4] are presented. First, a brief overview of the available models and their associated uncertainty are provided for the priority fuel and cladding concepts. Then, for the concepts with experimental data, comparisons between simulation and experiment are shown taking into account forward uncertainty quantification (UQ) techniques. For the concepts without publicly available experimental data, parametric studies incorporating forward UQ are completed to verify claims made about the materials’ behavior.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1989

Review of a code development and calibration program in support of the aeroassist flight experiment

The code development and calibration program for the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) is reviewed, with emphasis directed toward support of the Aeroassist Flight Experiment (AFE). The flight project is designed to obtain data which will be used in the validation of computational fluid dynamic approximation methods. Comparisons between experimental data and numerical simulation focus on perfect-gas tests over a scale model of the AFE and on flight and ground tests which challenge some aspect of the thermochemical nonequilibrium model. In the first case, the gas model is simple, but the grid-related problems of defining the real vehicle are present. In the second case, the vehicle geometries are simple, but thermochemical processes must be modeled correctly in order to compare with the experimental data. These comparisons are described as calibration runs because they test elements of the numerical simulation, but no single data set adequately simulates the full-scale AFE flight conditions. Comparisons between computation and experiment over a broad range of data sets show generally good agreement, though some aspects of the numerical model require further development.

Gnoffo, Peter A.↗

NASA NTRS1985

Assessment of preliminary prediction techniques for wing leading-edge vortex flows at supersonic speeds

A theoretical investigation of the aerodynamics of sharp leading-edge delta wings at supersonic speeds has been conducted. The primary objective of this was to determine the applicability of existing theoretical methods to predict wing leading-edge separated-flow characteristics at conditions conductive to high-lift supersonic flight. Predicted results from two modified linear-theory methods (LTSTAR and VORCAM) are compared with experimental data. Comparison of the two methods for uncambered wings revealed that the LTSTAR code is in much better agreement with experimentally measured vortex strength, vortex position, and total lifting characteristics than the VORCAM code. Selected analysis was also performed with an Euler code, SWINT. The results of this study indicated that the SWINT code was not well suited to the analysis of wings with separated flow at high lift and low supersonic speeds.

Wood, R. M.↗

NASA NTRS1993

A numerical investigation of a subsonic jet in a crossflow

The flowfield induced by a single, subsonic jet exhausting perpendicularly from a flat plate into a subsonic crossflow has been numerically investigated. The test case was chosen to match available experimental data where the jet Mach number was 0.78, and the freestream Mach number was 0.13. Time-averaged solutions were obtained using the thin-layer Navier-Stokes equations and two overlapping grids. The solutions were sensitive to the radial grid clustering near the edge of the jet and to the far-field boundary conditions. Experimental data comparisons were required to determine the most appropriate jet grid and satisfactory boundary conditions. Globally, the solutions converged in about 6000 iterations. The computational results accurately showed the deflected jet and associated contrarotating vortices. The fine clustered grid in the region upstream of the jet exit allowed the horseshoe vortex in the boundary layer near the jet exit to be captured. Most importantly for aircraft applications, the computed plate pressure distributions compared favorably with the experimental data over most of the surface. However, in the wake region immediately downstream of the jet exit, where there is extensive flow separation, some discrepancies with experimental data were observed. Two turbulence models were used in this study: (1) the zero-equation, two layer Baldwin-Lomax turbulence model; and (2) one-equation Baldwin-Barth turbulence model. The turbulence models gave results which generally compared no better with experimental data than the laminar computation results.

Chiu, Stephen H.↗

DOE OSTI2017

A High-Rate, Single-Crystal Model for Cyclotrimethylene Trinitramine including Phase Transformations and Plastic Slip

A continuum model for the high-rate, thermo-mechanical deformation of single-crystal cyclotrimethylene trinitramine (RDX) is developed. The model includes the effects of anisotropy, large deformations, nonlinear thermo-elasticity, phase transformations, and plastic slip. A multiplicative decomposition of the deformation gradient is used. The volumetric elastic component of the deformation is accounted for through a free-energy based equation of state for the low- (α) and high-pressure (γ) polymorphs of RDX. Crystal plasticity is addressed using a phenomenological thermal activation model. The deformation gradient for the phase transformation is based on an approach that has been applied to martensitic transformations. Simulations were conducted and compared to high-rate, impact loading of oriented RDX single crystals. The simulations considered multiple orientations of the crystal relative to the direction of shock loading and multiple sample thicknesses. Thirteen slip systems, which were inferred from indentation and x-ray topography, were used to model the α-polymorph. It is shown that by increasing the number of slip systems from the previously considered number of six (6) to thirteen (13) in the α-polymorph, better comparisons with data may be obtained. Simulations of impact conditions in the vicinity of the α- to γ-polymorph transformation (3.8 GPa) are considered. Eleven of the simulations, which were at pressures below the transformation value (3.0 GPa), were compared to experimental data. Comparison of the model was also made with available data for one experiment above the transformation pressure (4.4 GPa). Also, simulations are provided for a nominal pressure of 7.5 GPa to demonstrate the effect of the transformation kinetics on the deformation of a high-rate plate impact problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2007

Curved Duct Noise Prediction Using the Fast Scattering Code

Results of a study to validate the Fast Scattering Code (FSC) as a duct noise predictor, including the effects of curvature, finite impedance on the walls, and uniform background flow, are presented in this paper. Infinite duct theory was used to generate the modal content of the sound propagating within the duct. Liner effects were incorporated via a sound absorbing boundary condition on the scattering surfaces. Simulations for a rectangular duct of constant cross-sectional area have been compared to analytical solutions and experimental data. Comparisons with analytical results indicate that the code can properly calculate a given dominant mode for hardwall surfaces. Simulated acoustic behavior in the presence of lined walls (using hardwall duct modes as incident sound) is consistent with expected trends. Duct curvature was found to enhance weaker modes and reduce pressure amplitude. Agreement between simulated and experimental results for a straight duct with hard walls (no flow) was excellent.

Dunn, M. H.↗

NASA NTRS2015

Time-Accurate Unsteady Pressure Loads Simulated for the Space Launch System at Wind Tunnel Conditions

A transonic flow field about a Space Launch System (SLS) configuration was simulated with the Fully Unstructured Three-Dimensional (FUN3D) computational fluid dynamics (CFD) code at wind tunnel conditions. Unsteady, time-accurate computations were performed using second-order Delayed Detached Eddy Simulation (DDES) for up to 1.5 physical seconds. The surface pressure time history was collected at 619 locations, 169 of which matched locations on a 2.5 percent wind tunnel model that was tested in the 11 ft. x 11 ft. test section of the NASA Ames Research Center's Unitary Plan Wind Tunnel. Comparisons between computation and experiment showed that the peak surface pressure RMS level occurs behind the forward attach hardware, and good agreement for frequency and power was obtained in this region. Computational domain, grid resolution, and time step sensitivity studies were performed. These included an investigation of pseudo-time sub-iteration convergence. Using these sensitivity studies and experimental data comparisons, a set of best practices to date have been established for FUN3D simulations for SLS launch vehicle analysis. To the author's knowledge, this is the first time DDES has been used in a systematic approach and establish simulation time needed, to analyze unsteady pressure loads on a space launch vehicle such as the NASA SLS.

Alter, Stephen J.↗

DOE OSTI2021

Ab initio Molecular Dynamics Assessment of Thermodynamic and Transport Properties in (K,Li)Cl and (K, Na)Cl Molten Salt Mixtures

Molten salt mixtures are integral part of highly important technological applications such as nuclear reactors. However, due to inherent difficulties associated with experiment at high temperatures and the intrinsic complexity of liquid-phase multi-component systems, understanding their properties at a molecular level remains a challenge. Here, we report on an ab initio molecular dynamics investigation on structural, electronic, transport, and thermal properties of two common molten salt mixtures, (K, Li)Cl and (K,Na)Cl, at five different compositions and three temperatures. Most of the properties were found to depend on both composition and temperature. While properties, like atomic charges, show additive behaviors, other properties, such as electrical conductivity, show considerable deviations from additivity. We shall show that the mixing of the molten salt mixtures is mainly driven by entropy, and that the KCl and LiCl mix better than KCl and NaCl. Our computational results are in general consistent with available experimental data. Comparison with available theoretical data is also provided.

Nguyen, Manh Thuong↗

DOE OSTI2021

X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene

In this work, we demonstrate how to identify and characterize the atomic structure of pristine and functionalized graphene materials from a combination of computational simulation of X-ray spectra, on the one hand, and computer-aided interpretation of experimental spectra, on the other. Despite the enormous scientific and industrial interest, the precise structure of these 2D materials remains under debate. As we show in this study, a wide range of model structures from pristine to heavily oxidized graphene can be studied and understood with the same approach. We move systematically from pristine to highly oxidized and defective computational models, and we compare the simulation results with experimental data. Comparison with experiments is valuable also the other way around; this method allows us to verify that the simulated models are close to the real samples, which in turn makes simulated structures amenable to several computational experiments. Our results provide ab initio semiquantitative information and a new platform for extended insight into the structure and chemical composition of graphene-based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Origin of the Size-Dependent Stokes Shift in CsPbBr 3 Perovskite Nanocrystals

In this report the origin of the size-dependent Stokes shift in CsPbBr 3 nanocrystals (NCs) is explained for the first time. Stokes shifts range from 82 to 20 meV for NCs with effective edge lengths varying from ~4 to 13 nm. We show that the Stokes shift is intrinsic to the NC electronic structure and does not arise from extrinsic effects such as residual ensemble size distributions, impurities, or solvent-related effects. The origin of the Stokes shift is elucidated via first-principles calculations. Corresponding theoretical modeling of the CsPbBr 3 NC density of states and band structure reveals the existence of an intrinsic confined hole state 260 to 70 meV above the valence band edge state for NCs with edge lengths from ~2 to 5 nm. A size-dependent Stokes shift is therefore predicted and is in quantitative agreement with the experimental data. Comparison between bulk and NC calculations shows that the confined hole state is exclusive to NCs. At a broader level, the distinction between absorbing and emitting states in CsPbBr 3 is likely a general feature of other halide perovskite NCs and can be tuned via NC size to enhance applications involving these materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

On-Line Prediction of Resistant Force During Soil–Tool Interaction

For off-road vehicles such as excavators and wheel loaders, a large portion of energy is consumed to overcome the soil resistant force in the digging process. For optimal control of the digging tool, a high-fidelity model of the soil–tool interaction force is important to reduce energy consumption. Here, in this paper, an on-line soil resistant force prediction method is proposed. In this method, a hybrid model, which combines a physical model and a data-driven model, is used for the force prediction. In addition, the parameters of the hybrid model can be updated on-line based on real-time data. Comparisons with experimental data demonstrate that the proposed prediction method has an average error of around 12.7%.

42 ENGINEERING↗

NASA NTRS1969

Notes on rotor aerodynamic research.

Rotor aerodynamics research in terms of theoretical and experimental data comparison, rotor blade flow visualization and blade section camber

Gustafson, F. B.↗

NASA NTRS1972

Nonlinear least squares - An aid to thermal property determination

Nonlinear least squares techniques can be used to determine effective thermal conductivity values from experimental data. Comparisons between measured and predicted conductivity values indicate that the analytically determined values can be used with confidence in performing thermal protection system analyses. A study was performed to compare the relative efficiencies of different minimizing techniques; techniques; the method of Peckham was the most efficient.

Curry, D. M.↗

NASA NTRS1972

Mobilities of polyatomic ions in gases - Core model.

A core model, consisting of a (12-4) central potential displaced from the origin, is suggested as a representation of the interaction of polyatomic ions with neutral molecules. The diffusion collision integral, which describes ion mobility, is computed and tabulated as a function of temperature and core size. The addition of the core reduces the maximum in the mobility against temperature curve, and eventually reduces the mobility below its polarization limit at all temperatures. These results are in accord with limited available experimental data. Comparison is made with other models of ion-neutral interactions.

Mason, E. A.↗

NASA NTRS1973

Preliminary study of a wall stabilized constructed arc

An iterative, implicit, finite-difference numerical technique is described which is suitable for obtaining solutions to the governing equations for a gas flowing in an axially symmetric constricted-arc heater. The method is shown to provide adequate solutions for three cases of simple pipe flows found in the literature, and for flow in a constricted-arc heater by direct comparison with experimental data. The comparison with arc-heater data includes static pressure, arc voltage, and wall heat flux, all as a function of axial location, and a radial temperature profile at one axial station. The arc-heater data were taken with air as the test gas at a heater inlet pressure approximately 0.40 atm and two flow rates of 2.2 and 4.8 g/sec. The arc currents investigated were between 377 and 584 amperes.

Graves, R. A.↗

NASA NTRS1973

Nonlinear least squares - An aid to thermal property determination.

Curry, D. M.↗

NASA NTRS1974

Analytical modeling of intumescent coating thermal protection system in a JP-5 fuel fire environment

The thermochemical response of Coating 313 when exposed to a fuel fire environment was studied to provide a tool for predicting the reaction time. The existing Aerotherm Charring Material Thermal Response and Ablation (CMA) computer program was modified to treat swelling materials. The modified code is now designated Aerotherm Transient Response of Intumescing Materials (TRIM) code. In addition, thermophysical property data for Coating 313 were analyzed and reduced for use in the TRIM code. An input data sensitivity study was performed, and performance tests of Coating 313/steel substrate models were carried out. The end product is a reliable computational model, the TRIM code, which was thoroughly validated for Coating 313. The tasks reported include: generation of input data, development of swell model and implementation in TRIM code, sensitivity study, acquisition of experimental data, comparisons of predictions with data, and predictions with intermediate insulation.

Clark, K. J.↗

NASA NTRS1975

Application of a general boundary layer analysis to turbulent boundary layers subjected to strong favorable pressure gradients

Theoretical predictions of turbulent boundary layer development under the influence of strong favorable pressure gradients made using a finite-difference calculation procedure are compared to experimental data. Comparisons are presented for low speed flows with and without wall heat transfer as well as for supersonic flows with adiabatic walls. The turbulence model used is governed by an integral form of the turbulence kinetic energy equation and the results are compared with predictions made using a conventional equilibrium turbulence model based upon Prandtl's mixing length, a Clauser-type eddy viscosity model used by Cebecci and Mosinskis, and a two-equation turbulence energy model of Launder and Jones.

Kreskovsky, J. P.↗