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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2010

Automatic Mesh Generation of Hybrid Mesh on Valves in Multiple Positions in Feedline Systems

Fluid flow simulations through a valve often require evaluation of the valve in multiple opening positions. A mesh has to be generated for the valve for each position and compounding. The problem is the fact that the valve is typically part of a larger feedline system. In this paper, we propose to develop a system to create meshes for feedline systems with parametrically controlled valve openings. Herein we outline two approaches to generate the meshes for a valve in a feedline system at multiple positions. There are two issues that must be addressed. The first is the creation of the mesh on the valve for multiple positions. The second is the generation of the mesh for the total feedline system including the valve. For generation of the mesh on the valve, we will describe the use of topology matching and mesh generation parameter transfer. For generation of the total feedline system, we will describe two solutions that we have implemented. In both cases the valve is treated as a component in the feedline system. In the first method the geometry of the valve in the feedline system is replaced with a valve at a different opening position. Geometry is created to connect the valve to the feedline system. Then topology for the valve is created and the portion of the topology for the valve is topology matched to the standard valve in a different position. The mesh generation parameters are transferred and then the volume mesh for the whole feedline system is generated. The second method enables the user to generate the volume mesh on the valve in multiple open positions external to the feedline system, to insert it into the volume mesh of the feedline system, and to reduce the amount of computer time required for mesh generation because only two small volume meshes connecting the valve to the feedline mesh need to be updated.

Ross, Douglass H.↗
NASA NTRS1992

Heat transfer with very high free-stream turbulence. I - Experimental data. II - Analysis of results

Boundary layer heat transfer with very high freestream turbulence is investigated. The problem is studied experimentally by placing a constant-temperature heat transfer surface at various locations in the margin of a turbulent free jet and measuring both the surface heat transfer rate and the turbulence in the freestream. Freestream turbulent fluctuations 20 to 60 percent relative to the mean velocity augment heat transfer 1.8 to 4 times that which would be predicted locally using accepted correlations for turbulent boundary layers at the same Reynolds number. The correlations of Simonich and Bradshaw (1989), Pedisius et al. (1983), and Blair (1983) each fail to describe the present data. For flows over flat surfaces in air with very high freestream turbulence, greater than 0.2, u-prime determines h. A new heat transfer parameter, St-prime, characterizes turbulent boundary layer heat transfer with freestream turbulence on the domain 0-0.65 to within +/- 15 percent for high Reynolds number flows with uniform thermal boundary conditions.

Maciejewski, P. K.↗
DOE OSTI2023

Large Eddy Simulation of Convective Heat Transfer in a Random Pebble Bed Using the Spectral Element Method

The development of fluoride-cooled high-temperature reactors has drastically increased the demand for an in-depth understanding of the heat transfer (HT) in packed beds cooled by liquid salts. The complex flow fields and space-dependent porosity found in a pebble bed require a detailed understanding to ensure the proper cooling of the reactor core during normal and accident conditions. As detailed experimental data are complicated to obtain for these configurations, high-fidelity simulation such as large eddy simulation and direct numerical simulation (DNS) can be employed to create a high-resolution heat transfer numerical database that can assist in addressing industrial-driven issues associated with the heat transfer behavior of fluoride-cooled high-temperature reactors. In this paper, we performed a series of large eddy simulation using computational fluid dynamics (CFD) code NekRS to investigate the heat transfer for a bed of 1741 pebbles. Further, the characteristics of the flow, such as average, rms, and time series of velocity and temperature, have been analyzed. Porous media averages have also been performed. The simulation results show a good agreement between non-conjugate heat transfer and conjugate heat transfer. The generated data will be used to benchmark heat transfer modeling methods and local maxima/minima of heat transfer parameters. It will also be used for supporting convective heat transfer quantification for Kairos Power and benchmarking lower fidelity models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Power Density Distributions in Electron Beams

Measuring and controlling the power density distribution of electron beams used for welding is critical for producing repeatable welds and for transferring welding parameters between different machines. On any given machine, the power density distribution is controlled by defocusing the beam relative to its sharpest focused condition. However, measuring the power density distribution can be difficult due to the intense nature of welding beams and is further complicated by imperfect electron optics that can distort the beam, making it difficult to quantify. The enhanced modified Faraday cup (EMFC) diagnostic method was used here for beam analysis that utilizes computed tomography to reconstruct the beam’s power density distribution. These results were compared to the International Standards Organization (ISO) method for characterizing laser beams using a second-moment D4σ calculation. For ideal Gaussian-shaped beams, both methods would give the same result. However, for imperfect beams, the calculated D4σ diameter was shown to be about 25% larger relative to the FWe2 diameter measured by the EMFC due to the heavier weighting of data in the tails of the beam by D4σ. Finally, although both methods produce repeatable welds, it is important to understand the differences in the reported beam diameters, divergence angles, and beam parameter products when transferring parameters between machines.

36 MATERIALS SCIENCE↗
NASA NTRS1956

The Compressible Laminar Boundary Layer with Heat Transfer and Arbitrary Pressure Gradient

An approximate method for the calculation of the compressible laminar boundary layer with heat transfer and arbitrary pressure gradient, based on Thwaites' correlation concept, is presented. With the definition of dimensionless shear and heat-transfer parameters and an assumed correlation of these parameters in terms of a momentum parameter, a complete system of relations for calculating skin friction and heat transfer results. Knowledge of velocity or temperature profiles is not necessary in using this calculation method. When the method is applied to a convergent-divergent, axially symmetric rocket nozzle, it shows that high rates of heat transfer are obtained at the initial stagnation point and at the throat of the nozzle. Also indicated are negative displacement thicknesses in the convergent portion of the nozzle; these occur because of the high density within the lower portions of the cooled boundary layer. (author)

Cohen, Clarence B↗
NASA NTRS2018

Relevence of 3D Simulations and Sandwich Core Topology for the Modeling of Honeycomb Core Sandwich Panels Undergoing Mode I Delamination

A recently developed cohesive zone traction-separation law, which includes the effects of fiber bridging in a novel way, is extended from 2D to 3D. The proposed cohesive model is applied to low fidelity (i.e. homogenized core representation) and high fidelity (i.e. directly accounting for the core topology) finite element models of a composite panel comprised of carbon fiber reinforced plastic facesheets and a honeycomb sandwich core. This enables the investigation of 2D to 3D parameter transferability, width-dependent effects such as thumbnail-shaped crack growth, and the verification of plane strain / plane stress assumptions. A pronounced curvature of the initial interface-related crack front is observed, while the bridging-related crack front is straight. Furthermore, it is found that the cohesive parameters can easily be transferred from 2D to 3D under plane stress assumptions, but not under plane strain assumptions. The numerical predictions are compared to experimental load-displacement and R-curves.

Composites↗
NASA NTRS1953

An analysis of laminar free-convection flow and heat transfer about a flat plate paralled to the direction of the generating body force

The free-convection flow and heat transfer (generated by a body force) about a flat plate parallel to the direction of the body force are formally analyzed and the type of flow is found to be dependent on the Grashof number alone. For large Grashof numbers (which are of interest in aeronautics), the flow is of the boundary-layer type and the problem is reduced in a formal manner, which is analogous to Prandtl's forced-flow boundary-layer theory, to the simultaneous solution of two ordinary differential equations subject to the proper boundary conditions. Velocity and temperature distributions for Prandtl numbers of 0.01, 0.72, 0.733, 1, 1, 10, 100, and 1000 are computed, and it is shown that velocities and Nusselt numbers of the order of magnitude of those encountered in forced-convection flows may be obtained in free-convection flows. The theoretical and experimental velocity and temperature distributions are in good agreement. A flow and a heat-transfer parameter, from which the important physical quantities such as shear stress and heat-transfer rate can be computed, are derived as functions of Prandtl number alone.

Ostrach, Simon↗
DOE OSTI2024

Association Kinetics for Perfluorinated n -Alkyl Radicals

Radical-radical reaction channels are important in the pyrolysis and oxidation chemistry of perfluoroalkyl substances (PFAS). In particular, unimolecular dissociation reactions within unbranched n-perfluoroalkyl chains, and their corresponding reverse barrierless association reactions, are expected to be significant contributors to the gas-phase thermal decomposition of families of species such as perfluorinated carboxylic acids and perfluorinated sulfonic acids. Unfortunately, experimental data for these reactions are scarce and uncertain. Furthermore, obtaining reliable theoretical predictions for such reactions is a laborious and computationally intensive task. Here, in this work, the chemical kinetics of the various association/decomposition reactions producing/decomposing the C 2 -C 4 series of unbranched n-perfluoroalkanes (C 2 F 6 , C 3 F 8 , and C 4 F 10 ) are examined using state-of-the-art ab initio transition-state-theory-based master-equation calculations. The variable-reaction-coordinate transition-state theory (VRC-TST) formalism is employed in computing the microcanonical and canonical rates for the association reactions. Reaction thermochemistry is obtained via composite quantum chemistry calculations and the laddering of error-canceling reaction schemes via a connectivity-based hierarchy approach employing ANL1/ANL0-style reference energies. Lennard-Jones collision model parameters for the considered systems were estimated by a direct dynamics approach, and collisional energy transfer parameters were obtained from analogies to systems of similar size and heavy-atom connectivity. A one-dimensional master equation approach was used to convert the microcanonical rate coefficients from the VRC-TST analysis into temperature- and pressure-dependent rate constants for the association reactions and the reverse dissociation reactions. The data are reported in standardized formats for usage in comprehensive chemical kinetic models for PFAS thermal destruction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

SHOOT performance testing

The Superfluid Helium On-Orbit Transfer (SHOOT) Flight Demonstration is a shuttle attached payload designed to demonstrate the technology necessary to resupply liquid helium dewars in space. Many SHOOT components will also have use in other aerospace cryogenic systems. The first of two SHOOT dewar systems has been fabricated. The ground performance testing of this dewar is described. The performance tests include measurements of heat leak, impedances of the two vent lines, heat pulse mass gauging accuracy, and superfluid transfer parameters such as flow rate and efficiency. A laboratory dewar was substituted for the second flight dewar for the transfer tests. These tests enable a precise analytical model of the transfer process to be verified. SHOOT performance is thus quantified, except for components such as the liquid acquisition devices and a phase separator which cannot be verified in one gravity.

Dipirro, M. J.↗
DOE OSTI2023

Efficient QAOA Optimization using Directed Restarts and Graph Lookup

Variational Quantum Algorithms (VQA) aim to enhance the capabilities of Noisy Intermediate-Scale Quantum (NISQ) devices. These algorithms utilize parameterized circuits and classical optimizers to iteratively execute circuits with varying parameters. However, VQA faces computational overheads due to repeated iterations and random restarts. Prior work suggests using basic sub-graphs to transfer parameters for the input graph, reducing optimizer overheads but limiting applicability to structured regular graphs. In real-world applications, random irregular graphs are common, and existing methods are not scalable or practical for such graphs. This paper presents a framework that aims to improve random irregular graphs in VQA. The framework uses graph similarity and important features like total edge counts, average edge counts, and variance. It follows an iterative process to choose basis sub-graphs from a small database and adjust parameters accordingly. Classical optimizers then utilize these parameters to determine when to restart and perform gradient descent. This approach increases the chances of reaching global maximum points.

Wang, Meng↗
DOE OSTI2022

Effect of metal/dielectric substrates on photopolymerization of BITh thin films

Abstract We have studied effects of metal–dielectric substrates on photopolymerization of [2,2ʹ-Bi-1H-indene]-1,1ʹ-dione-3,3ʹ-diyl diheptanoate (BITh) monomer. We synthetized BITh and spin-coated it onto a variety of dielectric, metallic, and metal–dielectric substrates. The films were exposed to radiation of a UV–Visible Xe lamp, causing photo-polymerization of monomer molecules. The magnitude and the rate of the photo-polymerization were monitored by measuring the strength of the ~ 480 nm absorption band, which existed in the monomer but not in the polymer. Expectedly, the rate of photo-polymerization changed nearly linearly with the change of the pumping intensity. In contrast with our early study of photo-degradation of semiconducting polymer P3HT, the rate of photo-polymerization of BITh is getting modestly higher if the monomer film is deposited on top of silver separated from the monomer by a thin insulating MgF 2 layer preventing a charge transfer. This effect is partly due to a constructive interference of the incident and reflected light waves, as well as known in the literature effects of metal/dielectric substrates on a variety of spectroscopic and energy transfer parameters. At the same time, the rate of photopolymerization is getting threefold larger if monomer is deposited on Ag film directly and charge transfer is allowed. Finally, Au substrates cause modest (~ 50%) enhancement of both monomer film absorption and the rate of photo-polymerization.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electrochemical Modeling of Iodide Oxidation in Metal-Halide Molten Salts

The oxidation of iodide in NaI-AlBr 3 , NaI-AlCl 3 , and NaI-GaCl 3 molten salts was analyzed using simulation software to extract relevant kinetic parameters. The experimental oxidation potentials were ordered AlCl 3 < AlBr 3 < GaCl 3 , with higher oxidation potentials correlating with softer Lewis acidity of the metal halide. An iodide oxidation and metal halide speciation model was developed and simulated to fit the electrochemical response, enabling determination of electrochemical charge transfer parameters and chemical equilibrium constants. NaI-AlBr 3 displayed the fastest electron transfer rates yet showed the lowest current densities. All salts revealed smaller than expected current densities, explained by equilibrium between various species, where some are not electrochemically active at the studied potentials. These equilibrium reactions are due to the various metal halide species, controlling the reactant concentration of iodide and the resultant current. We hypothesize the electrochemically active iodide species, present as a metal halide monomer (MX 3 I − ), is decreased dramatically from the expected concentration, sequestered as a more stable metal halide dimer species (M 2 X 6 I − ) with a higher oxidation potential. Traditional Tafel analysis of the experimental data supports the validity of the simulations. These results increase understanding of iodide oxidation in low-temperature Lewis acidic molten salts and inform task-specific molten salt design.

Lee, Rose Y. (ORCID:0000000226587220)↗
DOE OSTI2021

Summary of GNU Octave Lady Godiva Simulator

A pseudo real-time interactive reactor simulator for the Lady Godiva reactor has been developed using the GNU Octave software package. The simulator tracks the time-dependent power and fuel temperature behavior of the Lady Godiva reactor during sub-prompt critical transients. Users interact with the simulator by controlling reactivity input. This input occurs through users repositioning a control rod as desired during simulator operation. Various reactor parameters are displayed graphically in near “real time,” facilitating user assessment and feedback input. The reactor model consists of a lumped-fuel core, a single control rod, and a simple heat transfer mechanism that allows heat to be rejected from the core. The goal of the simulator is to demonstrate in real-time the system response to reactivity perturbations, the effect of reactivity feedback, and the effect of temperature-dependent equilibrium conditions. The dynamic behavior of the reactor is primarily driven by the relative characteristic time-constants between the delayed neutrons and the overall heat transfer parameter. The simulator will allow users to gain experience performing standard reactor operations, such as establishing steady-state at different fuel temperatures and making power level changes

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1991

Two-dimensional numerical modeling and solution of convection heat transfer in turbulent He II

Numerical schemes are employed to investigate heat transfer in the turbulent flow of He II. FEM is used to solve a set of equations governing the heat transfer and hydrodynamics of He II in the turbulent regime. Numerical results are compared with available experimental data and interpreted in terms of conventional heat transfer parameters such as the Prandtl number, the Peclet number, and the Nusselt number. Within the prescribed Reynolds number domain, the Gorter-Mellink thermal counterflow mechanism becomes less significant, and He II acts like an ordinary fluid. The convection heat transfer characteristics of He II in the highly turbulent regime can be successfully described by using the conventional turbulence and heat transfer theories.

Zhang, Burt X.↗
DOE OSTI2026

Model Parameter Development for Complex Materials: Species-Specific Diffusion Barriers in 316 Stainless Steel from Systematic DFT Calculations

Vacancy-mediated diffusion barriers in 316 stainless steel have been systematically calculated using density functional theory to provide essential parameters for mesoscale microstructure evolution models. A statistical sampling approach employing 210 nudged elastic band calculations across multiple special quasi-random structures captures the effects of local chemical environments in this concentrated alloy. The computational methodology addresses challenges specific to chemically disordered systems, including proper magnetic treatment throughout multi-step calculations and validation against experimental structural properties. The calculated activation barriers reveal clear species-dependent diffusion behavior with the hierarchy Ni >> Fe ˜ Cr >> Mo. Nickel exhibits the highest barriers (0.74–1.31 eV, mean 1.045 eV), confirming its role as the slowest-diffusing major component. Iron and chromium show similar moderate barriers averaging 0.587 eV and 0.522 eV, respectively. Remarkably, molybdenum demonstrates exceptionally low barriers (0.12–0.28 eV, mean 0.194 eV), suggesting much higher mobility than previously recognized and potentially significant implications for precipitation kinetics and microstructure evolution. The barrier ranges remain consistent across different 316 SS compositions, supporting parameter transferability for modeling applications. The overall mean barrier of 0.64 eV provides a practical approximation for phase field simulations, while species-specific values enable detailed treatments of diffusion-controlled processes. This systematic approach establishes a validated framework for generating diffusion parameters in other concentrated alloys where experimental data are limited, while providing the first systematic set of species-specific barriers for predictive modeling of 316 stainless steel microstructure evolution.

36 MATERIALS SCIENCE↗
NASA NTRS1951

Comparison of Theoretical and Experimental Heat-Transfer Characteristics of Bodies of Revolution at Supersonic Speeds

An investigation of the three important factors that determine convective heat-transfer characteristics at supersonic speeds, location boundary-layer transition, recovery factor, and heat-transfer parameter has been performed at Mach numbers from 1.49 to 1.18. The bodies of revolution that were tested had, in most cases, laminar boundary layers, and the test results have been compared with available theory. Boundary-layer transition was found to be affected by heat transfer. Adding heat to a laminar boundary layer caused transition to move forward on the test body, while removing heat caused transition to move rearward. These experimental results and the implications of boundary-layer-stability theory are in qualitative agreement.

Scherrer, Richard↗
DOE OSTI2022

Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package

Constrained density functional theory (CDFT) is a powerful tool for the prediction of electron transfer parameters in condensed phase simulations at a reasonable computational cost. In this work we present an extension to CDFT in the popular mixed Gaussian/plane wave electronic structure package CP2K, implementing the additional force terms arising from a constraint based on Hirshfeld charge partitioning. This improves upon the existing Becke partitioning scheme, which is prone to give unphysical atomic charges. We verify this implementation for a variety of systems: electron transfer in (H 2 O) 2 + in vacuum, electron tunnelling between oxygen vacancy centers in solid MgO, and electron self-exchange in aqueous Ru 2+ -Ru 3+ . We find good agreement with previous plane-wave CDFT results for the same systems, but at a significantly lower computational cost, and we discuss the general reliability of condensed phase CDFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗