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NASA NTRS1995

Progress in Navier-Stokes Simulation of Delta Wing Maneuver Aerodynamics

This paper will summarize recent progress in the numerical simulation of high incidence vortical flow about a generic 65 degree sweep delta wing using the three dimensional, time-dependent, Reynolds averaged, Navier-Stokes (RANS) equations. Computations have been carried out at 15 and 30 degrees angle of attack under subsonic turbulent flow conditions, and compared with experimental data provided by Hanff, Jenkins, and their colleagues. This work has already been published elsewhere and widely disseminated. Computations carried out at 15 degrees angle of attack included static roll angles ranging up to 65 degrees, and a large-amplitude (40 degree), high rate (7 Hz), forced roll motion. There was very good agreement between computed and experimental forces and moments, and static surface pressures. There was a significant hysteresis of the dynamic rolling moment due to the high rate of roll motion. At this angle of attack, no vortex breakdown was observed in the computations or experiment. Computations were also carried out at 30 degrees angle of attack, where vortex breakdown was present in both the computations and experiment. There was overall good agreement in the computed and experimental forces and moments. The static rolling moment varied with roll angle in a highly nonlinear manner, and exhibited three stable trim points and two unstable trim points. This behavior was attributed to the presence of vortex breakdown. Two large-amplitude (30 degrees), high-rate (10 Hz) forced roll motions were computed. The dynamics of the vortex breakdown motion was dramatically visualized by tracking the time-dependent motion of particles released near the delta wing apex. This numerical visualization is analogous to experimental smoke flow techniques. In one of the dynamic cases the breakdown was found to move off the wing, convected downwind of the trailing edge, and later reformed near the trailing edge through an instability of the vortex core. A damped free-to-roll motion was also computed by releasing the wing from rest at 40 degrees of roll. The wing went to the same trim point as in the experiment.

Chaderjian, Neal M.↗

DOE OSTI2023

Thixotropy, antithixotropy, and viscoelasticity in hysteresis

Thixotropy, antithixotropy, and viscoelasticity are three types of time-dependent dynamics that involve fundamentally different underlying physical processes. Here, we show that the three dynamics exhibit different signatures in hysteresis by examining the fingerprints of the simplest thixotropic kinetic model, a new antithixotropic model that we introduce here, and the Giesekus model. We start by showing that a consistent protocol to generate hysteresis loops is a discrete shear-rate controlled ramp that begins and ends at high shear rates, rather than at low shear rates. Using this protocol, we identify two distinguishing features in the resulting stress versus shear rate loops. The first is the direction of the hysteresis loops: clockwise for thixotropy, but counterclockwise for viscoelasticity and antithixotropy. A second feature is achieved at high ramping rates where all responses lose hysteresis: the viscoelastic response shows a stress plateau at low shear rates due to lack of stress relaxation, whereas the thixotropic and antithixotropic responses are purely viscous with minimal shear thinning or thickening. We establish further evidence for these signatures by experimentally measuring the hysteresis of Laponite suspensions, carbon black suspensions, and poly(ethylene oxide) solutions, each representing a historically accepted example of each class of material behavior. The signatures measured in experiments are consistent with those predicted by the three models. This study reveals different fingerprints in hysteresis loops associated with thixotropy, antithixotropy, and viscoelasticity, which may be helpful in distinguishing the three time-dependent responses.

Mechanics↗

NASA NTRS1990

Elevated temperature crack growth in advanced powder metallurgy aluminum alloys

Rapidly solidified Al-Fe-V-Si powder metallurgy alloy FVS0812 is among the most promising of the elevated temperature aluminum alloys developed in recent years. The ultra fine grain size and high volume fraction of thermally stable dispersoids enable the alloy to maintain tensile properties at elevated temperatures. In contrast, this alloy displays complex and potentially deleterious damage tolerant and time dependent fracture behavior that varies with temperature. J-Integral fracture mechanics were used to determine fracture toughness (K sub IC) and crack growth resistance (tearing modulus, T) of extruded FVS0812 as a function of temperature. The alloy exhibits high fracture properties at room temperature when tested in the LT orientation, due to extensive delamination of prior ribbon particle boundaries perpendicular to the crack front. Delamination results in a loss of through thickness constraint along the crack front, raising the critical stress intensity necessary for precrack initiation. The fracture toughness and tensile ductility of this alloy decrease with increasing temperature, with minima observed at 200 C. This behavior results from minima in the intrinsic toughness of the material, due to dynamic strain aging, and in the extent of prior particle boundary delaminations. At 200 C FVS0812 fails at K levels that are insufficient to cause through thickness delamination. As temperature increases beyond the minimum, strain aging is reduced and delamination returns. For the TL orientation, K (sub IC) decreased and T increased slightly with increasing temperature from 25 to 316 C. Fracture in the TL orientation is governed by prior particle boundary toughness; increased strain localization at these boundaries may result in lower toughness with increasing temperature. Preliminary results demonstrate a complex effect of loading rate on K (sub IC) and T at 175 C, and indicate that the combined effects of time dependent deformation, environment, and strain aging may play a role. Fractography showed that microvoid coalescence was the microscopic mode of fracture in FVS0812 under all testing conditions. However, the nature of the microvoids varied with test temperature and loading rate, and is complex for the fine grain and dipersoid sizes of FVS0812.

Porr, William C., Jr.↗

DOE OSTI2025

Physics-Informed Machine Learning Model for Ceramic Matrix Composite Creep

A physics-informed recurrent neural network (RNN) based surrogate model is developed to emulate the nonlinear, time-dependent constitutive behavior of ceramic matrix composites (CMCs) driven by matrix damage and constituent creep at the microscale. Physics-informed constraints are introduced into the surrogate model through regularization to ground the prediction in physics and improve its predictive capabilities. Training data is generated using the high-fidelity generalized method of cells (HFGMC) approach which calls appropriate creep and damage models for each of the constituents. This coupling permits simulating the nonlinear behavior of CMCs based on constituent response at the microscale along with microstructural features such as fiber and porosity volume fraction and fiber radius. The microscale repeating unit cell is loaded under creep fatigue conditions to replicate the material loading experienced in a turbine engine. Therefore, the RNN-based surrogate model is tasked with predicting, as a function of variable input stress sequence, temperature, and microstructural features, the resulting strain history response while satisfying physical constraints related to creep rate, isochoric inelastic deformation, and strain energy density. The trained surrogate model is shown to effectively match the strain history over quantified distributions of microstructural features and relevant loading regimes and temperatures. Neural network based surrogate models can offer efficient alternatives to running computationally intensive multiscale material models to simulate the nonlinear response of large structural models. Therefore, the presented work provides evidence towards the feasibility of developing, training, and running such models for CMCs with complex microstructures, nonlinear time-dependent material response, and under non-monotonic loading conditions.

ceramic matrix composites↗

NASA NTRS2000

Modeling the Dynamics of the Middle Atmosphere and Lower Thermosphere Under the Influence of Gravity Waves

Our Numerical Spectral Model (NSM), which extends from the ground up into the thermosphere, is non-linear, time-dependent and has been employed for 2D and 3D applications. The standard version of the NSM incorporates Hines' Doppler Spread Parameterization for small scale gravity waves (GW), but planetary waves generated in the troposphere have also been incorporated. The NSM has been applied to describe: (1) the anomalous seasonal variations of the zonal circulation and temperature in the upper mesosphere, (2) the equatorial oscillations (quasi-biennial and semi-annual oscillations (QBO and SAO)) extending from the stratosphere into the upper mesosphere, (3) the diurnal and semi-diurnal tides, and (4) the planetary waves that are excited in the mesosphere. With the emphasis to provide understanding, we present here results from numerical experiments with the NSM that shed light on the GW processes that are of central importance in the mesosphere and lower thermosphere. These are our conclusions: (1) The large semiannual variations in the diurnal tide (DT), with peak amplitudes observed around equinox, are produced primarily by GW interactions that involve, in part, planetary waves. The DT, like planetary waves, tends to be amplified by GW momentum deposition, which reduces also the vertical wavelength, but variations in eddy viscosity associated with GW interactions are also important. (2) The semidiurnal tide (SDT) and its phase in particular, is strongly influenced by the mean zonal circulation. The SDT, individually, is also amplified by GW. But the DT filters out GW such that the GW interaction effectively reduces the amplitude of the SDT, producing a strong nonlinear interaction between the DT and SDT. (3) Without external time dependent energy or momentum sources, planetary waves (PW) are generated in the model for zonal wavenumbers 1 to 4, which have amplitudes in the mesosphere above 50 km as large as 40 m/s and periods between 50 and 2 days. The waves are generated primarily during solstice conditions, which indicates that the baroclinic instability (associated with the GW induced reversal in the latitudinal temperature gradient) is playing an important role. Numerical experiment show that GW, directly, also greatly amplify the PW. A common feature of the PW generated in summer and winter is that their vertical wavelengths throughout the mesosphere are large, which indicates that the waves are not propagating freely but are generated throughout the region. Another common feature is that the PW propagate preferentially westward in summer and eastward in winter, being launched from the westward and eastward zonal winds that prevail respectively in summer and winter at altitudes below 80 km. (4) Planetary waves generated internally by baroclinic instability and GW interaction produce large amplitude modulations of the DT and SDT. In summary we conclude that GW play major roles in generating and amplifying the dynamical components in the MLT region and, acting principally through wave filtering, produce important non-linear interactions between the components.

Mayr, H. G.↗

NASA NTRS2002

Software for Estimating Costs of Testing Rocket Engines

A high-level parametric mathematical model for estimating the costs of testing rocket engines and components at Stennis Space Center has been implemented as a Microsoft Excel program that generates multiple spreadsheets. The model and the program are both denoted, simply, the Cost Estimating Model (CEM). The inputs to the CEM are the parameters that describe particular tests, including test types (component or engine test), numbers and duration of tests, thrust levels, and other parameters. The CEM estimates anticipated total project costs for a specific test. Estimates are broken down into testing categories based on a work-breakdown structure and a cost-element structure. A notable historical assumption incorporated into the CEM is that total labor times depend mainly on thrust levels. As a result of a recent modification of the CEM to increase the accuracy of predicted labor times, the dependence of labor time on thrust level is now embodied in third- and fourth-order polynomials.

Hines, Merion M.↗

NASA NTRS2004

Software for Estimating Costs of Testing Rocket Engines

Hines, Merlon M.↗

NASA NTRS2003

Software for Estimating Costs of Testing Rocket Engines

Hines, Merlon M.↗

DOE OSTI2023

Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels

Time-dependent density functional theory within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the exchange–correlation (xc) kernels. Away from the long-wavelength (or q = 0 short wave-vector) and zero-frequency (ω = 0) limit, the correlation contribution to the kernel becomes more relevant and dominant over exchange. The dielectric function, in principle, can encompass xc effects relevant to describe low-density physics. Furthermore, besides collective plasmon excitations, the dielectric function can reveal collective electron–hole excitations, often dubbed “ghost excitons.” Besides collective excitons, the physics of the low-density regime is rich, as exemplified by a static charge-density wave that was recently found for r s > 69, and was shown to be associated with softening of the plasmon mode. These excitations are seen to be present in much higher density 2D homogeneous electron gases of r s ≳ 4. Here, in this work, we perform a thorough analysis with xc model kernels for excitations of various nature. The uniform electron gas, as a useful model of real metallic systems, is used as a platform for our analysis. We highlight the relevance of exact constraints as we display and explain screening and excitations in the low-density region.

36 MATERIALS SCIENCE↗

DOE OSTI2025

An improved guess for the variational calculation of charge-transfer excitations in large systems

Ab initio quantum-chemical methods that perform well for computing the electronic ground state are not straightforwardly transferable to electronically excited states, particularly in large molecular systems. Wave function theory offers high accuracy, but is often prohibitively expensive. Methods based on time-dependent density functional theory (TD-DFT) are crucially sensitive to the chosen exchange-correlation functional (XCF) parameterization, and system-specific tuning protocols were therefore proposed to address the method's robustness. Methods based on the variational relaxation of the excited-state electron density showcased promising results for the calculation of charge-transfer excitations, but the complex shape of the electronic hypersurface makes convergence to a specific excited state much more difficult than for the ground state when standard variational techniques are applied. We address the latter aspect by providing suitable initial guesses, which we obtain by two separate constrained algorithms. Combined with the squared-gradient minimization algorithm for all-electrons relaxation in a freeze-and-release scheme (FRZ-SGM), we demonstrate that orbital-optimized density functional theory (OO-DFT) calculations can reliably converge to the charge-transfer states of interest even for large molecular systems. We test the FRZ-SGM method on a phenothiazine-anthraquinone CT excitation in a supramolecular Pd(II) coordination cage complex as a function of the cage conformation. This compound has been studied experimentally prior to our work. We compare this freeze-and-release scheme to two XCF reparameterizations, which were recently proposed as low-cost TD-DFT-based alternatives to variational methods. Two dye-semiconductor complexes, which were previously investigated in the context of photovoltaic applications, serve as a second example to investigate the convergence and stability of the FRZ-SGM approach. Our results demonstrate that FRZ-SGM provides reliable convergence for charge-transfer excited states and avoids variational collapse to lower-lying electronic states, whereas time-dependent DFT calculations with an adequate tuning procedure for the range-separation parameter provide a computationally efficient initial estimate of the corresponding energies, with a computational cost comparable to that of configuration-interaction singles (CIS) calculations.

Bogo, Nicola↗

DOE OSTI2025

Real-time inference and extrapolation with Time-Conditioned UNet: Applications in hypersonic flows, incompressible flows, and global temperature forecasting

Neural Operators are fast and accurate surrogates for nonlinear mappings between functional spaces within training domains. Extrapolation beyond the training domain remains a grand challenge across all application areas. We present Time-Conditioned UNet (TC-UNet) as an operator learning method to solve time-dependent PDEs continuously in time without any temporal discretization, including in extrapolation scenarios. TC-UNet incorporates the temporal evolution of the PDE into its architecture by combining a parameter conditioning approach with the attention mechanism from the Transformer architecture. After training, TC-UNet makes real-time inferences on an arbitrary temporal grid. We demonstrate its extrapolation capability on a climate problem by estimating the global temperature for several years and also for inviscid hypersonic flow around a double cone. We propose different training strategies involving temporal bundling and sub-sampling. We demonstrate performance improvements for several benchmarks, performing extrapolation for long time intervals and zero-shot super-resolution time.

Deep learning↗

DOE OSTI2022

Thickness- and Twist-Angle-Dependent Interlayer Excitons in Metal Monochalcogenide Heterostructures

Interlayer excitons, or bound electron-hole pairs whose constituent quasiparticles are located in distinct stacked semiconducting layers, are being intensively studied in heterobilayers of two dimensional semiconductors. They owe their existence to an intrinsic type-II band alignment between both layers that convert these into p-n junctions. Here, we unveil a pronounced interlayer exciton (IX) in heterobilayers of metal monochalcogenides, namely gamma-InSe on epsilon-GaSe, whose pronounced emission is adjustable just by varying their thicknesses given their number of layers dependent direct bandgaps. Time-dependent photoluminescense spectroscopy unveils considerably longer interlayer exciton lifetimes with respect to intralayer ones, thus confirming their nature. The linear Stark effect yields a bound electron-hole pair whose separation d is just (3.6 ± 0.1) Å with d being very close to d Se = 3.4 Å which is the calculated interfacial Se separation. The envelope of IX is twist angle dependent and describable by superimposed emissions that are nearly equally spaced in energy, as if quantized due to localization induced by the small moiré periodicity. Furthermore, these heterostacks are characterized by extremely flat interfacial valence bands making them prime candidates for the observation of magnetism or other correlated electronic phases upon carrier doping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Optimizing the accuracy of viscoelastic characterization with AFM force–distance experiments in the time and frequency domains

Atomic Force Microscopy (AFM) force-distance (FD) experiments have emerged as an attractive alternative to traditional micro-rheology measurement techniques owing to their versatility of use in materials of a wide range of mechanical properties. Here, we show that the range of time dependent behaviour which can reliably be resolved from the typical method of FD inversion (fitting constitutive FD relations to FD data) is inherently restricted by the experimental parameters: sampling frequency, experiment length, and strain rate. Specifically, we demonstrate that violating these restrictions can result in errors in the values of the parameters of the complex modulus. In the case of complex materials, such as cells, whose behaviour is not specifically understood a priori, the physical sensibility of these parameters cannot be assessed and may lead to falsely attributing a physical phenomenon to an artifact of the violation of these restrictions. We use arguments from information theory to understand the nature of these inconsistencies as well as devise limits on the range of mechanical parameters which can be reliably obtained from FD experiments. The results further demonstrate that the nature of these restrictions depends on the domain (time or frequency) used in the inversion process, with the time domain being far more restrictive than the frequency domain. Lastly, we demonstrate how to use these restrictions to better design FD experiments to target specific timescales of a material's behaviour through our analysis of a polydimethylsiloxane (PDMS) polymer sample.

information theory↗

DOE OSTI2024

Endophyte mediated Populus trichocarpa water use efficiency is dependent on time of day and plant water status

Endophytes are potential partners for improving the resource use efficiency of bioenergy feedstock systems such as short rotation coppiced Populus. Endophytes isolated from members of the Salicaceae family have broad host compatibility and can improve water use efficiency (WUE) through decreases in stomatal conductance. However, the literature is inconsistent with regards to the environmental conditions and temporal patterns of these benefits. This study investigates how endophyte mediated changes in Populus trichocarpa (Torr. and Gray) ‘Nisqually-1’ stomatal conductance and WUE shift with time and scale in response to water-deficit stress. Leaf gas exchange and above-ground productivity were used to evaluate the carbon and water balances of glasshouse grown plants in response to endophyte inoculation and water-deficit. Differences in stomatal conductance between control and inoculated plants were more pronounced (39.7 % decrease, Welch’s two-sample t(14.34 dfadj) = -2.358, p-value = 0.033) under water-deficit conditions in the late morning during a period of higher light intensity. The decrease in stomatal conductance accompanied a substantial increase in intrinsic WUE (iWUE) for water-deficit inoculated plants. However, increases in iWUE did not result in improvements in aboveground productivity or shoot biomass WUE (WUEsb) for water-deficit inoculated plants. This decoupling between iWUE and aboveground productivity may be an indicator of assimilate allocation to microbial metabolism as an additional carbon sink or a shift in carbon allocation towards belowground biomass. Future work should take a whole-plant approach that accounts for diurnal patterns in incident irradiance to evaluate the impact of endophyte inoculation on host WUE and stress tolerance.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1974

Autonomous manipulation on a robot: Summary of manipulator software functions

A six degree-of-freedom computer-controlled manipulator is examined, and the relationships between the arm's joint variables and 3-space are derived. Arm trajectories using sequences of third-degree polynomials to describe the time history of each joint variable are presented and two approaches to the avoidance of obstacles are given. The equations of motion for the arm are derived and then decomposed into time-dependent factors and time-independent coefficients. Several new and simplifying relationships among the coefficients are proven. Two sample trajectories are analyzed in detail for purposes of determining the most important contributions to total force in order that relatively simple approximations to the equations of motion can be used.

Lewis, R. A.↗

NASA NTRS1975

Winter bulge and diurnal variations in hydrogen inferred from AE-C composition measurements

In situ mass spectrometric measurements of ion and neutral particle thermospheric compositions have been used to infer the latitudinal and diurnal variations of thermospheric atomic hydrogen for solstice conditions. Local time-dependent and local time-independent components of the observed hydrogen distribution were separated on the basis of a model generated by expanding the log of neutral hydrogen concentration in terms of spherical harmonics. Results are compared with analogous data on N2 concentration; the comparison reveals an anticorrelation between gas temperature and hydrogen concentration. The slope of this anticorrelation line represents the 'zero flux condition' from the exosphere theory of Hodges (1973), thus further bearing out the conclusion that exospheric flow is the dominant process governing the global distribution of hydrogen.

Brinton, H. C.↗

NASA NTRS1976

A block iterative finite element algorithm for numerical solution of the steady-state, compressible Navier-Stokes equations

An iterative method for numerically solving the time independent Navier-Stokes equations for viscous compressible flows is presented. The method is based upon partial application of the Gauss-Seidel principle in block form to the systems of nonlinear algebraic equations which arise in construction of finite element (Galerkin) models approximating solutions of fluid dynamic problems. The C deg-cubic element on triangles is employed for function approximation. Computational results for a free shear flow at Re = 1,000 indicate significant achievement of economy in iterative convergence rate over finite element and finite difference models which employ the customary time dependent equations and asymptotic time marching procedure to steady solution. Numerical results are in excellent agreement with those obtained for the same test problem employing time marching finite element and finite difference solution techniques.

Cooke, C. H.↗

NASA NTRS1978

Measurement of the time-temperature dependent dynamic mechanical properties of boron/aluminum composites

A flexural vibration test and associated equipment were developed to accurately measure the low strain dynamic modulus and damping of composite materials from -200 C to over 500 C. The basic test method involves the forced vibration of composite bars at their resonant free-free flexural modes in a high vacuum cryostat furnace. The accuracy of these expressions and the flexural test was verified by dynamic moduli and damping capacity measurements on 50 fiber volume percent boron/aluminum (B/Al) composites vibrating near 2000 Hz. The phase results were summarized to permit predictions of the B/Al dynamic behavior as a function of frequency, temperature, and fiber volume fraction.

Dicarlo, J. A.↗