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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Computational Fluid Dynamic Optimization of an Experimental Rotating Detonation Rocket Engine Nozzle

A parametric optimization study is performed on the nozzle of a laboratory rotating detonation rocket engine (RDRE) using a three-dimensional computational fluid dynamic simulation. The primary optimization objective is maximum nozzle thrust. The basic nozzle configuration is a shrouded, truncated plug. The fluid in the RDRE chamber leading to the nozzle is choked at its exit so that its cyclic behavior is unaffected by any changes to the nozzle design. Optimization is performed for a single operating point. Parameters varied are the overall nozzle area expansion ratio and the fraction of the expansion area that is provided by the shroud. These two parameters indirectly affect the angle of the plug nozzle cone, and the bluff body area associated with its truncation. Nozzle thrust is evaluated as the difference between the thrust of the RDRE chamber-plus-nozzle combination and that of the chamber alone. The nozzle produces approximately 20% of the total engine thrust. The baseline nozzle is found to perform well, yielding 58.1% of the thrust calculated for a notional ideal RDRE nozzle which can instantaneously change shape to allow isentropic expansion of every fluid element. Optimization improves the performance, bringing the nozzle thrust to 70.0% of the notional ideal, and total engine thrust (chamber-plus-nozzle) to 94% of the ideal.

detonation↗
NASA NTRSDate not supplied

Self-consistent Quantum Iteratively Sparsified Hamiltonian Algorithm (SQuISH)

Due to coherence time limitations, reducing the resources required to run quantum algorithms and simulate physical systems on a quantum computer is crucial. With regards to Hamiltonian simulation, a significant effort has focused on building efficient algorithms using various factorizations and truncations, typically derived from the Hamiltonian alone. We introduce a new paradigm for improving Hamiltonian simulation and reducing the cost of ground state problems based on ideas recently developed for classical chemistry simulations. The key idea is that one can find efficient ways to reduce resources needed by quantum algorithms by making use of two key pieces of information: the Hamiltonian operator and an approximate ground state wavefunction. We refer to our algorithm as the self-consistent quantum iteratively sparsified Hamiltonian (SQuISH). By performing our scheme iteratively, one can drive SQuISH to create an accurate wavefunction using a truncated, resource-efficient Hamiltonian. By utilizing this more compact Hamiltonian, our algorithm provides an approach to reduce the gate complexity of ground state calculations on quantum hardware. As proof of principle, we implement SQuISH using configuration interaction for small molecules and coupled cluster for larger systems. Through our combination of approaches, we demonstrate how it performs on a range of systems, the largest of which would require more than 200 qubits to run on quantum hardware.

Diana Chamaki↗
NASA NTRS2023

Relationship Between the Sub-Micron Fraction (SMF) and Fine-Mode Fraction (FMF) in the Context of AERONET Retrievals

The sub-micron (SM) aerosol optical depth (AOD) is an optical separation based on the fraction of particles below a specified cutoff radius of the particle size distribution (PSD) at a given particle radius. It is fundamentally different from spectrally separated FM (fine-mode) AOD. We present a simple (AOD-normalized) SM fraction versus FM fraction (SMF vs. FMF) linear equation that explains the well-recognized empirical result of SMF generally being greater than the FMF. The AERONET inversion (AERinv) products (combined inputs of spectral AOD and sky radiance) and the spectral deconvolution algorithm (SDA) products (input of AOD spectra) enable, respectively, an empirical SMF vs. FMF comparison at similar (columnar) remote sensing scales across a variety of aerosol types. SMF (AERinv-derived) vs. FMF (SDA-derived) behavior is primarily dependent on the relative truncated portion (ε c ) of the coarse-mode (CM) AOD associated with the cutoff portion of the CM PSD and, to a second order, the cutoff FM PSD and FM AOD (ε f ). The SMF vs. FMF equation largely explains the SMF vs. FMF behavior of the AERinv vs. SDA products as a function of PSD cutoff radius (“inflection point”) across an ensemble of AERONET sites and aerosol types (urban-industrial, biomass burning, dust, maritime and a mixed class of Arctic aerosols). The overarching dynamic was that the linear SMF vs. FMF relation pivots clockwise about the approximate (SMF, FMF) singularity of (1, 1) in a “linearly inverse” fashion (slope and intercept of approximately 1−ε c and ε c ) with increasing cutoff radius. SMF vs. FMF slopes and intercepts derived from AERinv and SDA retrievals confirmed the general domination of ε c over ε f in controlling that dynamic. A more general conclusion is the apparent confirmation that the optical impact of truncating modal (whole) PSD features can be detected by an SMF vs. FMF analysis.

Norman T. O'Neill↗
NASA NTRS2024

Population Accommodation for NASA Spacesuit and Hardware

The goal of this work is to review the population accommodation principles and methodologies NASA Johnson Space Center has developed for the spacesuit, vehicle hardware, and habitats. NASA has defined the target population characteristics in the Human-System Integration Requirements based on the US Army Anthropometric Survey (ANSUR) database. However, the data was screened to select the cases of 30-50 year old subjects, given the historical characteristics of the crew. Further, accommodation ranges were defined for critical body measurements, as NASA aims to accommodate 1st percentile female to 99th percentile male of the crew-like population. The historical truncation thresholds of 5-95th percentiles were not used. This ensured that the accommodation range was not limited and accounted for the current astronaut population. A simulation study also showed that less than 68% of the population may have remained after multiple measurement truncations due to the anthropometry covariance patterns if the narrower range was retained. The ranges were also adjusted for long-term trends of body shape changes as predicted by the US National Health and Nutrition Examination Survey. Overall, the requirements were deemed critical to ensure the fit and accommodation of the new suit and space hardware. The requirements have specifically defined boundary cases for verifications and validations, of which the details have proven useful as standards across the different space programs. The specific use and benefits will be further discussed through case studies at the presentation.

Han Kim↗
NASA NTRSDate not supplied

Computationally Efficient Frequency Domain Method for Dynamic Control Derivative Estimation with Application to Transonic Truss-Braced Wing

This paper presents a computationally efficient method for dynamic control derivative estimation technique via control surface oscillation numerical experiments. Unsteady RANS CFD simulations in FUN3D are performed to simulate the control surface oscillations with a prescribed truncated square wave containing sufficient frequencies of interest. The truncated square wave oscillation offers the computational efficiency which reduces the computational cost by almost an order of magnitude compared to a sine wave oscillation. The nonlinear effect of large control surface oscillation amplitudes creates a spillover effect whereby the frequency response at the same input frequencies contains not only the linear aerodynamic response but also nonlinear aerodynamic response. A correction procedure is developed to remove the spillover effect from the linear aerodynamic response. A frequency-domain regression is performed to estimate the dynamic control derivatives after the correction. The results generally agree with the previous results obtained from the sine wave oscillation.

Stability and Control↗
DOE OSTI2024

Probing O 2 -dependence of cyclopentyl reactions via isomer-resolved speciation

Modeling chemical kinetics relevant to low-temperature combustion requires complete description of reactions involving critical species such as hydroperoxyalkyl radicals, Q̇OOH, which undergo competing unimolecular reactions and bimolecular reactions with O 2 . The balance of flux across the two pathways affects rates of chain-branching and depends on temperature, pressure, and oxygen concentration. Accordingly, the influence of [O 2 ] on product formation from alkyl + O 2 reactions and the subsequent fate of Q̇OOH and related products is central to the development of an accurate chemical kinetics mechanism. Furthermore, chemical reactions consuming Q̇OOH-mediated species are often simplified to such a degree that mechanism truncation error (uncertainty derived from incomplete reaction networks) becomes significant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A review of low-rank methods for time-dependent kinetic simulations

Time-dependent kinetic models are ubiquitous in computational science and engineering. The underlying integro-differential equations in these models are high-dimensional, comprised of a six–dimensional phase space, making simulations of such phenomena extremely expensive. In this article we demonstrate that in many situations, the solution to kinetics problems lives on a low dimensional manifold that can be described by a low-rank matrix or tensor approximation. We then review the recent development of so-called low-rank methods that evolve the solution on this manifold. The two classes of methods we review are the dynamical low-rank (DLR) method, which derives differential equations for the low-rank factors, and a Step-and-Truncate (SAT) approach, which projects the solution onto the low-rank representation after each time step. Thorough discussions of time integrators, tensor decompositions, and method properties such as structure preservation and computational efficiency are included. We further show examples of low-rank methods as applied to particle transport and plasma dynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Chemistry and Interfacial Structure Promoting Quasi-van der Waals Epitaxial Growth of WS 2 Nanosheets on Sapphire for Prospective Application in Field-Effect Transistors

How do chemical and structural modifications to the supporting crystal surface affect the subsequent van der Waals (vdW) or quasi(Q)-vdW epitaxial growth of 2D nanocrystals? Developing an atomic-scale picture of such an interfacial system is crucial for understanding its impact on the physical and chemical properties of the supported 2D materials. The elucidation of the interfacial structure and chemistry needed to promote the Q-vdW epitaxial growth of 2D tungsten disulfide (WS 2 ) nanocrystals contributes to the growth mechanism understanding, thus pushing forward the integration of such atomically thin semiconductors toward real field-effect transistor applications. In addition to an atomic-force microscopy top view, we showcase a combination of X-ray techniques for a top-to-bottom investigation of the complexities of the buried interface structures. Furthermore, this approach uses X-ray photoelectron spectroscopy, X-ray standing wave excited X-ray fluorescence, and crystal truncation rod scattering to produce a highly resolved chemical-state-specific 3D atomic map for the extended interface structure of WS 2 /α-Al 2 O 3 (001). Employing these detailed analysis methods, along with density functional theory to further refine the picoscale structure, we demonstrate how two different types of interface engineering during the pregrowth stage lead to significant differences in the chemical and structural modifications to the terminal surface of c-face sapphire, which in turn leads to substantial differences in the submonolayer growth of supported WS 2 2D nanocrystals in terms of lateral domain sizes, epitaxial registry, vdW gaps, and stability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

SDA: a symbolic differential algebra package in C++

Truncated Power Series Algebra (TPSA), or Differential Algebra (DA), is a well-established tool in accelerator physics, commonly used for generating high-order maps of dynamic systems, as well as in symplectic tracking, normal form analysis, verified integration, optimization, and fast multipole methods. This package is the first to perform symbolic DA computations, enabling traceability of initial condition contributions and runtime reduction for repeated DA calculations, potentially expanding DA’s applications.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1932

Strength Tests on Thin-walled Duralumin Cylinders in Torsion

This report is the first of a series presenting the results of strength tests on thin-walled cylinders and truncated cones of circular and elliptical section; it comprises the results obtained to date from torsion (pure shear) tests on 65 thin-walled duralumin cylinders of circular section with ends clamped to rigid bulkheads. The effect of variations in the length/radius and radius/thickness ratios on the type of failure is indicated, and a semi-empirical equation for the shearing stress at maximum load is given.

TRUNCATED - CYLINDERS, CIRCULAR - STRENGTH↗
NASA NTRS1935

Strength Tests of Thin-walled Duralumin Cylinders in Combined Transverse Shear and Bending

This report is the fourth of a series presenting the results of strength tests on thin-walled cylinders and truncated cones of circular and elliptic section; it includes the results on 100 thin-walled duralumin cylinders of circular section with ends clamped to rigid bulkheads. The tests show that as the ratio of moment to shear varies from small to large values the failure changes from a shear to a bending type. In the report a chart is presented that shows the corresponding changes in strength.

CONES, TRUNCATED - STRENGTH TESTS↗
NASA NTRS1935

Strength Tests of Thin-walled Duralumin Cylinders of Elliptic Section

This report is the fifth of a series presenting the results of strength tests of thin-walled cylinders and truncated cones of circular and elliptic section; it includes the results obtained from torsion tests on 30 cylinders, pure bending tests on 30 cylinders, and combined transverse shear and bending tests on 60 cylinders. All the cylinders tested were elliptic section with the ends clamped to rigid bulkheads. In the pure bending and combined transverse shear and bending tests the loads were applied in the plane of the major axis. The results of the tests on elliptic cylinders are correlated with the results of corresponding tests on circular cylinders and are presented in charts suitable for use in design.

STRESSED SKIN - CYLINDERS, ELLIPTIC - STRENGTH↗
NASA NTRS1933

Strength Tests of Thin-walled Duralumin Cylinders in Pure Bending

This report is the third of a series presenting the results of strengths tests on thin-walled cylinders and truncated cones of circular and elliptic section; it includes the results obtained from pure bending tests on 58 thin-walled duralumin cylinders of circular section with ends clamped to rigid bulkheads. The tests show that the stress on the extreme fiber at failure as calculated by the ordinary theory of bending is from 30 to 80 percent greater than the compressive stress at failure for thin-walled cylinders in compression. The tests also show that length/radius ratio has no consistent effect upon the bending strength and that the size of the wrinkles that form on the compression half of a cylinder in bending is approximately equal to the size of the wrinkles that form in the complete circumference of a cylinder of the same dimensions in compression.

CONES, TRUNCATED - STRENGTH TESTS↗
DOE OSTI2025

Electronic Excitation‐Driven β‐Ga 2 O 3 Metastability Transformation and Self‐Organization Mechanism: β→κ/γ/δ Phases

Here, irradiation-driven multiphase self-organization presents emergent opportunities for the customization of nanoscale engineering properties, dynamically tuning strain-field distributions and interfacial electronic structures. Responding to intense electronic excitation-induced energy deposition, the dominant phase transformations, with varying Gibbs free energy $Δ,G^o_f$ are confirmed as β → κ → γ → δ that are located in specific microregions for Gallium (III) oxide (Ga 2 O 3 ), as follows: (i) Surface-localized interstitial accumulation under compressive stress triggers β → δ via semi-coherent interface formation. (ii) Tensile stress within latent tracks drives vacancy-mediated oxygen layer truncation (4/12 periodicity along ⟨0001⟩), stabilizing coherent 4H (ABCB) κ and 3C (ABC) β (ABC) interfaces through strain-compensated octahedral distortion. (iii) Screw dislocation-mediated lattice relaxation induces β → γ via cation disordering (Ga 3+ occupancy at β-interstitial sites), forming metastable spinel γ with mixed occupancy across 16d/8a Wyckoff sites. Irradiation-driven β-Ga 2 O 3 →κ/γ/δ transitions, as mechanistically revealed via inelastic thermal spike (i-TS) calculations and molecular dynamics simulations, induce defect-mediated nonlinear photoresponse, critical for optoelectronic engineering.

Han, Xinqing [Shandong Univ., Jinan (China)]↗
DOE OSTI2025

Crystal structures of Salmonella enterica FraB deglycase reveal a conformational heterodimer with remarkable structural plasticity at the active site

Abstract Thefralocus ofSalmonella entericaencodes five genes for metabolism of fructose‐asparagine, an Amadori product formed by condensation of asparagine with glucose. In the last step of this pathway, the FraB deglycase cleaves 6‐phospho‐fructose‐aspartate into glucose‐6‐phosphate and aspartate. In homology models, FraB forms a homodimer with two equivalent active sites located at the dimer interface. E214 and H230, two invariant residues essential for catalysis, project into each active site cleft from opposing subunits of the dimer. Here, we have determined six crystal structures of FraB, three of a variant containing an N‐terminal His 6 tag and two mutations needed for crystallization (hereafter referred to as WT′), two with additional mutations to active site residues (E214A and P232A), and one of a variant with C‐terminal residues 313–325 deleted. Surprisingly, in the WT′ FraB structure, the two catalytic residues, E214 (general base) and H230 (general acid), are positioned ~22 Å apart. In the E214A and C‐terminus‐truncated FraB variants, however, a conformational change in the E214‐residing helix brings E214 and H230* to ~7 Å (* indicates residue from the second protomer that creates the inter‐subunit catalytic center). The loop bearing H230 also exhibits significant variation, ranging from being completely disordered to adopting open or closed states, with the nearby P232* residue being eithercisortrans. The C‐terminal residues 313–325 form a flexible “C‐tail” that can be fully disordered, bind in the active site to block access of substrate, or angle across the active site to wrap across the other subunit of the dimer and potentially close over substrate. Collectively, these structures reveal that FraB is a conformational heterodimer with two chemically identical subunits that are constrained to adopt different structures as they come together for catalysis. This plasticity likely involves correlated opening and closure of the two active sites for their respective binding and release of substrates and ligands.

Biochemistry & Molecular Biology↗