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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

CFD Analysis of Nozzle Jet Plume Effects on Sonic Boom Signature

An axisymmetric full Navier-Stokes computational fluid dynamics study is conducted to examine nozzle exhaust jet plume effects on the sonic boom signature of a supersonic aircraft. A simplified axisymmetric nozzle geometry, representative of the nozzle on the NASA Dryden NF-15B Lift and Nozzle Change Effects on Tail Shock research airplane, is considered. The computational fluid dynamics code is validated using available wind-tunnel sonic boom experimental data. The effects of grid size, spatial order of accuracy, grid type, and flow viscosity on the accuracy of the predicted sonic boom pressure signature are quantified. Grid lines parallel to the Mach wave direction are found to give the best results. Second-order accurate upwind methods are required as a minimum for accurate sonic boom simulations. The highly underexpanded nozzle flow is found to provide significantly more reduction in the tail shock strength in the sonic boom N-wave pressure signature than perfectly expanded and overexpanded nozzle flows. A tail shock train in the sonic boom signature is observed for the highly underexpanded nozzle flow. Axisymmetric computational fluid dynamics simulations show the flow physics inside the F-15 nozzle to be nonisentropic and complex. Although the one-dimensional isentropic nozzle plume results look reasonable, they fail to capture the sonic boom shock train in the highly underexpanded nozzle flow.

Bui, Trong T.↗
NASA NTRS2009

CFD Analysis of Nozzle Jet Plume Effects on Sonic Boom Signature

A computational fluid dynamics study is conducted to examine nozzle exhaust jet plume effects on the Sonic boom signature of a supersonic aircraft. A simplified axisymmetric nozzle geometry, representative of the nozzle on the NASA Dryden NF-15B Lift and Nozzle Change Effects on Tail Shock research airplane, is considered. The computational fluid dynamics code is validated using available wind-tunnel sonic boom experimental data. The effects of grid size, spatial order of accuracy. grid type, and flow viscosity on the accuracy of the predicted sonic boom pressure signature are quantified. Grid lines parallel to the Mach wave direction are found to give the best results. Second-order accurate upwind methods are required as a minimum for accurate sonic boom simulations. The highly underexpanded nozzle flow is found to provide significantly more reduction in the tail shock strength in the sonic boom N-wave pressure signature than perfectly expanded and overexpanded nozzle flows. A tail shock train in the sonic boom signature is observed for the highly underexpanded nozzle flow. Axisymmetric computational fluid dynamics simulations show the flow physics inside the F-15 nozzle to be nonisentropic and complex.

Bui, Trong T.↗
NASA NTRS2007

Numerical Investigation of Plasma Flows in Magnetic Nozzles

Magnetic nozzles are used in many laboratory experiments in which plasma flows are to be confined, cooled. accelerated, or directed. At present, however, there is no generally accepted theoretical description that explains the phenomena of plasma detachment from an externally-imposed magnetic field. This is an important problem in the field of plasma propulsion, where the ionized gas must detach from the applied, solenoidal magnetic field to realize thrust production. In this paper we simulate a plasma flowing in the presence of an applied magnetic field using a multidimensional numerical simulation tool that includes theoretical models of the various dispersive and dissipative processes present in the plasma. This is an extension of the simulation tool employed in previous work by Sankaran et al. The new tool employs the same formulation of the governing equation set. but retains the axial and radial components of magnetic field and the azimuthal component of velocity that were neglected in other works. We aim to compare the computational results with the various proposed magnetic nozzle detachment theories to develop an understanding of the physical mechanisms that cause detachment. An applied magnetic field topology is obtained using a magnetostatic field solver and this field is superimposed on the time-dependent magnetic field induced in the plasma to provide a self-consistent field description. The applied magnetic field and model geometry match those found in experiments by Kurtki and Okada. We model this geometry because there ts a substantial amount of experimental data that can be compared to our computations, allowing for validation of the model. In addition, comparison of the simulation results with the experimentally obtained plasma parameters will provide insight into the mechanisms that lead to plasma detachment, revealing how the 3 scale with different input parameters.

Polzin, K. A.↗
NASA NTRS2009

Numerical Investigation of Plasma Flows in Magnetic Nozzles

Magnetic nozzles are used in many laboratory experiments in which plasma flows are to be confined, cooled, accelerated, or directed. At present, however, there is no generally accepted theoretical description that explains the phenomena of plasma expansion in and detachment from an externally-imposed magnetic field. The latter is an especially important problem in the field of plasma propulsion, where the ionized gas must detach from the applied, solenoidal magnetic field to realize thrust production. In this paper we simulate a plasma flowing in the presence of an applied magnetic field using a multidimensional numerical simulation tool that includes theoretical models of the various dispersive and dissipative processes present in the plasma. This is an extension of the simulation tool employed in previous work by Sankaran et al. The new tool employs the same formulation of the governing equation set, but retains the axial and radial components of magnetic field and the azimuthal component of velocity that were neglected. We aim to compare the computational results with the various proposed magnetic nozzle detachment theories to develop an understanding of the physical mechanisms that cause detachment. An applied magnetic field topology is obtained using a magnetostatic field solver, and this field is superimposed on the time-dependent magnetic field induced in the plasma to provide a self-consistent field description. The applied magnetic field and model geometry match those found in experiments by Kuriki and Okada. 4 A schematic showing the setup used in those experiments is shown. We model this geometry because there is a substantial amount of experimental data that can be compared to our computations, allowing for validation of the model. In addition, comparison of the simulation results with the experimentally obtained plasma parameters will provide insight into the mechanisms that lead to plasma detachment, revealing how they scale with different input parameters.

Sankaran, Kamesh↗
DOE OSTI2024

Comparative study of machine learning techniques for post-combustion carbon capture systems

Computational analysis of countercurrent flows in packed absorption columns, often used in solvent-based post-combustion carbon capture systems (CCSs), is challenging. Typically, computational fluid dynamics (CFD) approaches are used to simulate the interactions between a solvent, gas, and column's packing geometry while accounting for the thermodynamics, kinetics, heat, and mass transfer effects of the absorption process. These simulations can then be used explain a column's hydrodynamic characteristics and evaluate its CO 2 -capture efficiency. However, these approaches are computationally expensive, making it difficult to evaluate numerous designs and operating conditions to improve efficiency at industrial scales. In this work, we comprehensively explore the application of statistical ML methods, convolutional neural networks (CNNs), and graph neural networks (GNNs) to aid and accelerate the scale-up and design optimization of solvent-based post-combustion CCSs. We apply these methods to CFD datasets of countercurrent flows in absorption columns with structured packings characterized by several geometric parameters. We train models to use these parameters, inlet velocity conditions, and other model-specific representations of the column to estimate key determinants of CO 2 -capture efficiency without having to simulate additional CFD datasets. We also evaluate the impact of different input types on the accuracy and generalizability of each model. We discuss the strengths and limitations of each approach to further elucidate the role of CNNs, GNNs, and other machine learning approaches for CO 2 -capture property prediction and design optimization.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1997

Accurate Heats of Formation for PHn, PHn+, and PHn-

Accurate heats of formation are computed for PHn and PHn+, for n=1-3, and for PHn-, for n= 1-2. The geometries and vibrational frequencies are determined at the B3LYP level of theory. The energetics are determined at the CCSD(T) level of theory. Basis set limit values are obtained by extrapolation. Spin-orbit effects are taken from experiment. The temperature dependence of the heat of formation, heat capacity, and entropy are computed for the temperature range 300 to 4000 K and fit to a polynomial.

Ricca, Alessandra↗
DOE OSTI2022

Multi-state Catalysts Modulated by Mechanical Force (Final Report)

The development of more efficient catalytic processes and new approaches to control catalytic activity and selectivity are central to the realization of more selective, atom economic, and energy efficient routes to value added chemicals and polymers. The reactivity and selectivity of a transition metal catalyst is intimately related to the ligand-sphere geometry and, in many cases, the ideal ligand geometry for one step of a catalytic cycle is poorly matched to the ideal ligand geometry for another, resulting in sub-optimal efficiency. Macroscopic mechanical forces are both large, potentially much larger than interatomic forces, and are directional and localized to an extent that differentiates them from other forms of energy input such as heat or light. As such, mechanical force represents a heretofore untapped approach to modulate catalyst geometry, with the potential to reversibly modulate catalyst geometry on the timescale of catalytic turnover or monomer enchainment. This project has addressed the fundamental challenges in material-to-molecule strain coupling associated with the development of a new class of mechanically responsive catalysts (mechanocatalysts) in which active organotransition metal catalysts are strategically embedded in a flexible polymer network such that application of external mechanical force (stretching or deformation) leads to modulation of catalyst geometry, and hence reactivity and selectivity. Our efforts during the tenure of this grant were directed toward the elucidation of force-reactivity relationships of elementary transformations that occur within the first coordination sphere of a transition metal complex employing stiff stilbene photoswitches tethered to a flexible bidentate phosphine ligand derived from MeOBiphep as molecular force probes which provide a range of compressive and extension forces to the coupled transition metal complex depending on the geometry of the stiff stilbene and length of the tethering chains. During the tenure of this grant, we have quantified the rate of C(sp 2 )-C(sp 2 ) reductive elimination from platinum(II) diaryl complexes containing bis(phosphine) force probe ligands as a function of mechanical force; compressive forces decreased the rate of reductive elimination whereas extension forces increased the rate relative to the strain-free MeOBiphep complex with a 3.4-fold change in rate over a ~290 pN range of restoring forces. In a similar manner, we have quantified the rate of oxidative addition of bromobenzene to low-ligated palladium(0) complexes containing force probe ligands as a function of mechanical force; compressive forces increase the rate of oxidative addition, whereas tensile forces decrease the rate with a ~6 fold change in rate across ~340 pN of force applied to the complexes. In both cases, experimental and computational analyses argue strongly against any significant force-induced perturbation of ground state geometry within the first coordination sphere of the reactant complexes. Rather, the force/rate behavior observed for these transformations across these ranges of forces is attributed to the coupling of force to the nuclear motion comprising the reaction coordinates for reductive elimination and oxidative addition. These results together inform the development of catalysts whose activity can be tuned by an external force that is adjusted within a catalytic cycle and suggest opportunities to experimentally map geometry changes associated with reactions in transition metal complexes and potential strategies for force-modulated catalysis.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

A fast and robust computational modeling approach for density and shape predictions in powder metallurgy hot isostatic pressing

Powder metallurgy hot isostatic pressing (PM-HIP) is an advanced manufacturing process that produces near-net-shape parts with high material utilization and uniform microstructures. PM-HIP is frequently used for producing small-scale parts with complicated geometries and is potentially economical for producing large-scale parts. However, excessive post-HIP shape distortions can reduce its effectiveness and economic advantage, especially for larger parts. A PM-HIP computational model can predict and help mitigate these distortions. However, due to complex deformation mechanisms and thermo-mechanical coupling present in PM-HIP processes, these non-linear computational models sometimes become numerically unstable. The numerical instabilities in these models can lead to very slow convergence or no convergence at all, which often translates to slow and unreliable models. These limitations are more pronounced in large models with complicated geometries. Hence, in this work, an alternative modeling approach is presented that improves numerical stability and computational performance. The presented approach achieves these improvements through approximating the fully coupled thermo-mechanical PM-HIP model as a decoupled model and adding inertial damping to the model’s mechanical part. In conclusion, a comparison with the fully coupled model indicated a slight dip in prediction accuracy (<5% error) but significant improvements in numerical stability (>20 times larger time step size) and computational performance (5-10 times speed-up with less computational resource usage) when using the presented approach.

Hot isostatic pressing↗
DOE OSTI2022

Three-dimensional electron temperature measurement of inertial confinement fusion hotspots using x-ray emission tomography

Here we present a novel approach to reconstruct three-dimensional (3D) electron temperature distributions of inertially confined fusion plasma hotspots at the National Ignition Facility. Using very limited number of two-dimensional (2D) x-ray imaging lines of sight, we perform 3D reconstructions of x-ray emission distributions from different x-ray energy channels ranging from 20 to 30 keV. 2D time-integrated x-ray images are processed using the algebraic reconstruction technique to reconstruct a 3D hotspot x-ray emission distribution that is self-consistent with the input images. 3D electron temperatures are computed using the energy channel ratios. We demonstrate the high accuracy and applicability of this method with different complex hotspot geometries in both synthetic and experimental results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

SOURCES4D

SOURCES is a code for computing neutron source rates and spectra from spontaneous fission (including delayed neutrons) and (alpha,n) reactions in homogeneous materials and (alpha,n) reactions in single-interface and two-interface geometries. SOURCES is a Los Alamos National Laboratory (LANL) code that is written in FORTRAN and distributed through the Radiation Safety Information Computation Center (RSICC). LANL’s last release of SOURCES to RSICC was SOURCES4C in 2002. This disclosure covers the latest version of SOURCES, SOURCES4D. This version adds sensitivity capabilities for (alpha,n) sources in homogeneous materials. Specifically, SOURCES4D writes new output that can be used to calculate, in post-processing, first and second derivatives of the (alpha,n) source rate density and spectrum with respect to nuclide densities in a homogeneous material and first derivatives of the (alpha,n) source rate density and spectrum with respect to nuclide stopping powers and (alpha,n) cross sections (nuclear data). These derivatives are useful for uncertainty quantification, predictive modeling, and other applications in neutron transport problems.

Favorite, Jeffrey A.↗
DOE OSTI2024

Enforcing global constraints for the dispersion closure problem: τ 2 -SIMPLE algorithm

Permeability and effective dispersion tensors are critical parameters to characterize flow and transport in porous media at the continuum scale. Homogenization theory defines a framework in which such effective properties are first computed from solving a closure problem in a repeating unit cell of the periodic microstructure and then used in a macroscopic formulation for efficient computation. The closure problem is formulated as a local boundary value problem subjected to global constraints, which guarantee the uniqueness of the solution and can be difficult to satisfy for complex geometries and at high flow conditions. These constraints also ensure that pore-scale pressure, velocity, and concentration fields can be accurately reconstructed from the closure variable. Building on a previous work, here we present a framework that allows to satisfy global constraints associated to both the permeability and the dispersion closure problems by introducing two artificial time scales. The algorithm, called τ 2 -SIMPLE, computes both permeability and effective dispersion given an arbitrarily complex geometry and flow condition. Furthermore, this algorithm is demonstrated to be accurate for both 2D and 3D geometries across varying flow conditions, and thus it can be used to quickly characterize effective properties from porous media images in many applications.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Parallelized solvers for heat conduction formulations

Based on multilevel partitioning, this paper develops a structural parallelizable solution methodology that enables a significant reduction in computational effort and memory requirements for very large scale linear and nonlinear steady and transient thermal (heat conduction) models. Due to the generality of the formulation of the scheme, both finite element and finite difference simulations can be treated. Diverse model topologies can thus be handled, including both simply and multiply connected (branched/perforated) geometries. To verify the methodology, analytical and numerical benchmark trends are verified in both sequential and parallel computer environments.

Padovan, Joe↗
DOE OSTI2026

The Role of Defect Geometry in Localized Emission from Monolayer Tungsten Dichalcogenides

In two-dimensional transition metal dichalcogenides such as tungsten diselenide (WSe 2 ), single photon emission has been broadly attributed to exciton localization from atomic point defects, yet the precise microscopic origins are unclear. This work introduces an empirically grounded computational framework that explains the origins of facile single photon emission in WSe 2 . High-resolution microscopy identifies native defect geometries in monolayer WSe 2 lattices from which the model is built. Here, the qualitative effects of chalcogen type, defect geometry, and mechanical strain on the electronic structure are individually assessed using density functional theory, and a specific divacancy configuration emerges as the candidate for localized single-electron transitions that match observed spectral energies. Spectroscopy and photon correlation measurements further validate this model, establishing a self-consistent link between defect geometry, electronic structure, and quantum emission.

defect emission↗
NASA NTRS1992

Freezing in confined geometries

Results of detailed structural studies, using elastic neutron scattering, of the freezing of liquid O2 and D2 in porous vycor glass, are presented. The experimental studies have been complemented by computer simulations of the dynamics of freezing of a Lennard-Jones liquid in narrow channels bounded by molecular walls. Results point to a new simple physical interpretation of freezing in confined geometries.

Sokol, P. E.↗
NASA NTRS1997

Three-Dimensional Viscous Alternating Direction Implicit Algorithm and Strategies for Shape Optimization

A gradient-based shape optimization based on quasi-analytical sensitivities has been extended for practical three-dimensional aerodynamic applications. The flow analysis has been rendered by a fully implicit, finite-volume formulation of the Euler and Thin-Layer Navier-Stokes (TLNS) equations. Initially, the viscous laminar flow analysis for a wing has been compared with an independent computational fluid dynamics (CFD) code which has been extensively validated. The new procedure has been demonstrated in the design of a cranked arrow wing at Mach 2.4 with coarse- and fine-grid based computations performed with Euler and TLNS equations. The influence of the initial constraints on the geometry and aerodynamics of the optimized shape has been explored. Various final shapes generated for an identical initial problem formulation but with different optimization path options (coarse or fine grid, Euler or TLNS), have been aerodynamically evaluated via a common fine-grid TLNS-based analysis. The initial constraint conditions show significant bearing on the optimization results. Also, the results demonstrate that to produce an aerodynamically efficient design, it is imperative to include the viscous physics in the optimization procedure with the proper resolution. Based upon the present results, to better utilize the scarce computational resources, it is recommended that, a number of viscous coarse grid cases using either a preconditioned bi-conjugate gradient (PbCG) or an alternating-direction-implicit (ADI) method, should initially be employed to improve the optimization problem definition, the design space and initial shape. Optimized shapes should subsequently be analyzed using a high fidelity (viscous with fine-grid resolution) flow analysis to evaluate their true performance potential. Finally, a viscous fine-grid-based shape optimization should be conducted, using an ADI method, to accurately obtain the final optimized shape.

Pandya, Mohagna J.↗
NASA NTRS1992

Comparison of two-dimensional and three-dimensional droplet trajectory calculations in the vicinity of finite wings

Computational predictions of ice accretion on flying aircraft most commonly rely on modeling in 2D. These 2D methods treat an aircraft geometry either as wing-like with infinite span, or as an axisymmetric body. Recently, fully 3D methods have been introduced that model an aircraft's true 3D shape. Because 3D methods are more computationally expensive than 2D methods, 2D methods continue to be widely used. However, a 3D method allows investigation of whether it is valid to continue applying 2D methods to a finite wing. The extent of disagreement between LEWICE, a 2D method, and LEWICE3D, a 3D method, in calculating local collection efficiencies at the leading edge of finite wings is investigated.

Mohler, Stanley R., Jr.↗
DOE OSTI2023

A Level Set Model for Structured Mesh Representation of Fibrous Preforms used in Composites Manufacturing

Here, a model for implicit representation of fibrous and woven preforms used for composites manufacturing is described. The method is based on a level set function defined on a structured mesh to implicitly capture the complex fiber and weave geometries. Since most software packages used to model woven preforms are based on unstructured mesh, a numerical model for transforming a discretized surface to a structured mesh representation and vice-a-versa is presented. Specific emphasis is on scalable computation of a level set function for large and complex 3D woven structures from a triangulated surface of the smallest unit (yarn). The model is applied to capture a periodic 3D layered 5-harness satin (5HS) weave geometry on a structured mesh. Geometric transformations needed to efficiently compute the level set function for the 3D structure on a high resolution mesh are described. Effects of mesh resolution on the geometric features such as number of resolved fibers, effective fiber size, and the surface area to volume ratio of the iso-surface are analyzed. Using the distance property of the level set function, an approach to evaluate the structure function resulting from transient evolving topology representing densification due to matrix phase depositions is also presented. The approach captures transition of the geometric characteristic from fiber governed at early stages of densification to yarn governed at the terminal stage.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Observations of the Jovian UV aurora by Voyager

The observations of the Jovian aurora made by the Voyager UV spectrometer (UVS) during 1979 are analyzed, with special consideration given to the model fitting process. Several different estimates of the function specifying auroral arc geometry were tried, with the Broadfoot et al. (1981) estimate, found by probing with the tip of the UVS slit, giving the best agreement; this agreement is slightly better than the agreement with the Io torus footprint computed by Roederer et al. (1977). The results suggest that the UVS observations are more sensitive to the surface field geometry than are the Voyager flyby in situ observations. The results of a study of intensity maximum positions indicate that the particles exciting the spatially variable portion of the aurora are drifting west, implying either that these particles are electrons or that they are positive ions drifting east more slowly than the corotation lag of the Io torus region carries them to the west. The latter case is most consistent with the high-energy charged particle measurements.

Herbert, Floyd↗