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At least 163 records · Page 9

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Computational Screening of Cationic Zeolites for n -Butane/Methane Separations Using Quantitatively Accurate First-Principles-Derived Force Fields

We developed force fields for linear alkanes in Na and Ca-exchanged zeolites based on periodic first-principles calculations with coupled cluster corrections. These force fields were validated by comparing the simulated adsorption properties with extensive experimental data. As an example of using these force fields, we screened silica and aluminosilicate zeolites for separation of n-butane/methane mixtures in several different separation processes. A key step in this screening was the use of an interpolation method to create accurate zeolite structures that take account of the lattice constant changes for different Si/Al ratios for a given zeolite topology. We focused on zeolite structures that have known synthesis routes, so the materials selected from our calculations can be tested experimentally. Several promising materials that show good separation performance were selected for more detailed simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2019

Exit Boundary Layer Data for a Round Convergent Nozzle in Support of Numerical Simulation Efforts

An experiment is conducted with hot-wire anemometry to document the exit boundary layer characteristics of two nozzle configurations at jet Mach numbers up to 0.82. Far-field noise and jet plume experimental data from these two configurations have been used in Large Eddy Simulations (LES) of jets by colleagues at other Institutions. The current experiment provides the boundary layer data which have been identified as being critical for validation of the simulations since the initial conditions can significantly affect subsequent jet evolution and its radiated noise. The data exhibit fully turbulent boundary layers for the case with a pipe attached upstream of the nozzle. The case without the pipe involves ‘Blasius-like’ mean velocity profiles but a ‘highly disturbed laminar state’ with large turbulence intensities in a range of subsonic Mach numbers.

Transition↗

NASA NTRS2019

Exit Boundary Layer Data for a Round Convergent Nozzle in Support of Numerical Simulation Efforts

Transition↗

NASA NTRS1993

Data On Flow About A Compressor Blade In Cascade

Development and testing of software to compute values of flow-field characteristics greatly enhanced by using recorded experimental data to test results of computations. Report "The Measurement Of Boundary Layers On Compressor Blade In Cascade" is data base providing detailed measurements of boundary layer and wake in flow field about double-circular-arc compressor blades in cascade of such blades.

Deutsch, S.↗

NASA NTRS1995

Aerodynamic Performance and Flow-Field Characteristics of Two Waverider-Derived Hypersonic Cruise Configurations

The component integration of a class of hypersonic high-lift configurations known as waveriders into hypersonic cruise vehicles was evaluated. A wind-tunnel model was developed which integrates realistic vehicle components with two waverider shapes, referred to as the straight-wing and cranked-wing shapes. Both shapes were conical-flow-derived waveriders for a design Mach number of 4.0. Experimental data and limited computational fluid dynamics (CFD) predictions were obtained over a Mach number range of 1.6 to 4.63 at a Reynolds number of 2.0 x 10(exp 6) per foot. The CFD predictions and flow visualization data confirmed the shock attachment characteristics of the baseline waverider shapes and illustrated the waverider flow-field properties. Experimental data showed that no significant performance degradations, in terms of maximum lift-to-drag ratios, occur at off-design Mach numbers for the waverider shapes and the integrated configurations. A comparison of the fully-integrated waverider vehicles to the baseline shapes showed that the performance was significantly degraded when all of the components were added to the waveriders, with the most significant degradation resulting from aftbody closure and the addition of control surfaces. Both fully-integrated configurations were longitudinally unstable over the Mach number range studied with the selected center of gravity location and for unpowered conditions. The cranked-wing configuration provided better lateral-directional stability characteristics than the straight-wing configuration.

Cockrell, Charles E., Jr.↗

DOE OSTI2022

The case for data science in experimental chemistry: examples and recommendations

The physical sciences community is increasingly taking advantage of the possibilities offered by modern data science to solve problems in experimental chemistry and potentially to change the way we design, conduct and understand results from experiments. Successfully exploiting these opportunities involves considerable challenges. In this Expert Recommendation, we focus on experimental co-design and its importance to experimental chemistry. We provide examples of how data science is changing the way we conduct experiments, and we outline opportunities for further integration of data science and experimental chemistry to advance these fields. Our recommendations include establishing stronger links between chemists and data scientists; developing chemistry-specific data science methods; integrating algorithms, software and hardware to ‘co-design’ chemistry experiments from inception; and combining diverse and disparate data sources into a data network for chemistry research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Near-threshold incoherent pion photoproduction on the deuteron with final-state interaction effects

Highlights: • Incoherent pion photoproduction on the deuteron near threshold is investigated including rescattering effects. • For the first time, polarization observables are predicted near threshold. • The influence of NN-FSI effect is moderate in the π{sup 0}-production. • πN-rescattering has a noticeable contribution only in the π{sup 0}-production. • The unpolarized cross sections have a satisfactory agreement with experiment and other theories. - Abstract: Incoherent pion photoproduction on the deuteron γd→πNN is investigated in the energy region E{sub γ}{sup thr}≤E{sub γ}≤ 160 MeV. The model applied contains the amplitudes of the impulse approximation as well as the NN and πN rescattering in the final state. For the elementary γN→πN amplitude, the unitary isobar MAID-2007 model is used. This model is parameterized in terms of invariant amplitudes and allows one to give a more reliable description of the threshold region. The half-off-shell NN and πN scattering amplitudes are obtained from separable representations of realistic NN and πN interactions, respectively. For the first time, numerical results for the linear photon asymmetry Σ, vector T{sub 11} and tensor T{sub 2M} (M=0,1,2) deuteron spin asymmetries for the reactions γd→π{sup −}pp, γd→π{sup +}nn, and γd→π{sup 0}np are presented. In addition, results for the unpolarized differential and total cross sections are given. We found that the influence of NN rescattering is moderate in both charged-and neutral-pion production channels, whereas πN rescattering is almost negligible in the charged-pion production channels which is not the case in neutral-pion production since a noticeable contribution is obtained. The calculated results for unpolarized differential and total cross sections are compared with the available experimental data and other theoretical models, and a satisfactory agreement is obtained.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1991

Improved visualization of flow field measurements

A capability was developed that makes it possible to apply to measured flow field data the visualization tools developed to display numerical solutions for computational fluid dynamic problems. The measurement monitor surface (MMS) procedure was applied to the analysis of flow field measurements within a low aspect ratio transonic axial flow fan rotor obtained with 2-D laser anemometry. The procedure generates input for the visualization tools developed to display numerical solutions for computational fluid dynamics problems. The relative Mach number contour plots obtained by this method resemble the conventional contour plots obtained by more traditional methods. The results show that the MMS procedure can be used to generate input for the multidimensional processing and analysis tools developed for data from numerical flow field simulations. They show that an experimenter can apply the MMS procedure to his data and then use an interactive graphics program to display scalar quantities like the Mach number by profiles, carpet plots, contour lines, and surfaces using various colors. Also, flow directionality can be shown by display of vector fields and particle traces.

Miles, Jeffrey Hilton↗

NASA NTRS1981

Shuttle infrared telescope facility pointing and control system

The Shuttle Infrared Telescope Facility (SIRTF) is being designed as a 0.85 m cryogenically cooled telescope capable of a three order of magnitude improvement over currently available infrared instruments. The SIRTF requires that the image at the focal plane be stabilized to better than 0.25 arcsec with an absolute accuracy of 1.0 arcsec. Current pointing-mount performance simulations indicate that neither of these requirements can be met without additional stabilization. The SIRTF pointing and control system will utilize gyro outputs, star field position measurements from a focal plane fine guidance sensor, and a steerable secondary mirror to provide the necessary stabilization and pointing control. The charge coupled device fine guidance sensor tracks multiple stars simultaneously and, through the use of multistar processing algorithms in a high performance microcomputer, generates three-axis attitude errors and gyro-drift estimates to correct the pointing-mount gyros. A high-bandwidth feedforward loop, driven directly from the pointing-mount gyro package, controls the steering mirror in order to correct disturbances not compensated for by the pointing-mount control system. A prototype design for the SIRTF pointing and control system is described in detail. Performance analyses made using a digital simulation of the pointing and control system as well as experimental data obtained in laboratory and field test measurements are presented.

Lorell, K. R.↗

NASA NTRS1989

Mechanics of the crack path formation

A detailed analysis of experimentally obtained curvilinear crack path trajectories formed in a heterogeneous stress field is presented. Experimental crack path trajectories were used as data for numerical simulations, recreating the actual stress field governing the development of the crack path. Thus, the current theories of crack curving and kinking could be examined by comparing them with the actual stress field parameters as they develop along the experimentally observed crack path. The experimental curvilinear crack path trajectories were formed in the tensile specimens with a hole positioned in the vicinity of a potential crack path. The numerical simulation, based on the solution of equivalent boundary value problems with the possible perturbations of the crack path, is presented here.

Rubinstein, Asher A.↗

DOE OSTI2025

Lessons Learned from AskGDR: Usage and Impact Analysis of the Geothermal Data Repository's AI Research Assistant: Preprint

In October of 2024, the Department of Energy's (DOE) Geothermal Data Repository (GDR) team officially launched AskGDR, an AI research assistant resulting from the integration of a Large Language Model (LLM) with the metadata and supporting documents associated with GDR datasets. AskGDR allows GDR users to ask deeper questions about the origin of datasets, the methods used to collect them, and the findings they help support. Using Retrieval Augmented Generation (RAG), AskGDR can be used to summarize findings spread across dozens of papers and technical reports or to extract relevant information describing a single data field. However, generative AI is experimental. The National Renewable Energy Laboratory (NREL) has been collecting metrics on AskGDR and documenting lessons learned during its deployment. This paper will outline the efficacy and impact of AskGDR through analysis of its use, operating costs, number and types of questions asked, and the quality of answers provided.

15 GEOTHERMAL ENERGY↗

NASA NTRS2007

Chromosome Model reveals Dynamic Redistribution of DNA Damage into Nuclear Sub-domains

Several proteins involved in the response to DNA double strand breaks (DSB) form microscopically visible nuclear domains, or foci, after exposure to ionizing radiation. Radiation-induced foci (RIF) are believed to be located where DNA damage is induced. To test this assumption, we analyzed the spatial distribution of 53BP1, phosphorylated ATM and gammaH2AX RIF in cells irradiated with high linear energy transfer (LET) radiation. Since energy is randomly deposited along high-LET particle paths, RIF along these paths should also be randomly distributed. The probability to induce DSB can be derived from DNA fragment data measured experimentally by pulsed-field gel electrophoresis. We used this probability in Monte Carlo simulations to predict DSB locations in synthetic nuclei geometrically described by a complete set of human chromosomes, taking into account microscope optics from real experiments. As expected, simulations produced DNA-weighted random (Poisson) distributions. In contrast, the distributions of RIF obtained as early as 5 min after exposure to high LET (1 GeV/amu Fe) were non-random. This deviation from the expected DNA-weighted random pattern can be further characterized by relative DNA image measurements. This novel imaging approach shows that RIF were located preferentially at the interface between high and low DNA density regions, and were more frequent in regions with lower density DNA than predicted. This deviation from random behavior was more pronounced within the first 5 min following irradiation for phosphorylated ATM RIF, while gammaH2AX and 53BP1 RIF showed very pronounced deviation up to 30 min after exposure. These data suggest the existence of repair centers in mammalian epithelial cells. These centers would be nuclear sub-domains where DNA lesions would be collected for more efficient repair.

Costes, Sylvain V.↗

DOE OSTI2021

Phenomenological model of the third-harmonic magnetic response due to superconducting fluctuations: Application to Sr 2 RuO 4

Here, we employ the phenomenological Lawrence-Doniach model to compute the contributions of the superconducting fluctuations to the third-harmonic magnetic response, denoted here by $\bar{M_3}$, which can be measured in a precise way using ac magnetic fields and lock-in techniques. We show that, in an intermediate temperature regime, this quantity behaves as the third-order nonlinear susceptibility, which shows a power-law dependence with the reduced temperature ε = $\frac{T-T_c}{T_c}$ as ε -5/2 . Very close to T c , however, $\bar{M_3}$ saturates due to the nonzero amplitude of the ac field. We compare our theoretical results with experimental data for three conventional superconductors—lead, niobium, and vanadium—and for the unconventional superconductor Sr 2 RuO 4 (SRO). We find good agreement between theory and experiment for the elemental superconductors, although the theoretical values for the critical field systematically deviate from the experimental ones. In the case of SRO, however, the phenomenological model completely fails to describe the data, as the third-harmonic response remains sizable over a much wider reduced temperature range compared to Pb, Nb, and V. We show that an inhomogeneous distribution of T c across the sample can partially account for this discrepancy, since regions with a locally higher T c contribute to the fluctuation $\bar{M_3}$ significantly more than regions with the “nominal” T c of the clean system. However, the exponential temperature dependence of $\bar{M_3}$ first reported by Pelc et al. [Nat. Commun. 10, 2729 (2019)] is not captured by the model with inhomogeneity. We conclude that, while inhomogeneity is an important ingredient to understand the superconducting fluctuations of SRO and other perovskite superconductors, additional effects may be at play, such as non-Gaussian fluctuations or rare-region effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1991

Mechanics of the crack path formation

A detailed analysis of experimentally obtained curvilinear crack path trajectories formed in a heterogeneous stress field is presented. Experimental crack path trajectories were used as data for the numerical simulations, recreating the actual stress field governing the development of the crack path. Thus, the current theories of crack curving and kinking could be examined by comparing them with the actual stress field parameters as they develop along the experimentally observed crack path. The experimental curvilinear crack path trajectories were formed in the tensile specimens with a hole positioned in the vicinity of a potential crack path. The numerical simulation, based on the solution of equivalent boundary value problems with the possible perturbations of the crack path, is presented.

Rubinstein, Asher A.↗

DOE OSTI2025

Saturation and decay of an induced scattering instability driven by static field asymmetries in a non-neutral plasma

Experimental data on the saturation and decay of a previously described induced scattering instability are presented. The instability is driven by static background field asymmetries and initially produces a single growing mode (ω 1 , k 1 ). As the instability develops, several harmonically related (ω n =nω 1 , k n =nk 1 ) eigenmodes of the plasma column grow up, resulting in a spatially localized moving potential perturbation with δϕ/T ≈ 20%. After a period of rapid growth, the mode amplitudes saturate and vary slowly for roughly 10 5 ω 1 −1 . This quasi-equilibrium ends with an unusual change in the eigenmode phases, wherein δϕ changes from positive to negative. Plasma heating during this period increases the damping of all modes and rapidly quenches the instability. This instability is of particular interest because the coupling with the field asymmetry produces an enhanced level of radial transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Hot-spot model for inertial confinement fusion implosions with an applied magnetic field

Imposing a magnetic field on inertial confinement fusion implosions magnetizes the electrons in the compressed fuel; this suppresses thermal losses, which increases temperature and fusion yield. Indirect-drive experiments at the National Ignition Facility with 12 and 26 T applied magnetic fields demonstrate up to 40% increase in temperature, 3× increase in fusion yield, and indicate that magnetization alters the radial temperature profile [Moody et al., Phys. Rev. Lett. 129, 195002 (2022); Lahmann et al., APS DPP (2022)]. In this work, we develop a semi-analytic hot-spot model, which accounts for the two-dimensional (2D) Braginskii anisotropic heat flow due to an applied axial magnetic field. First, we show that hot-spot magnetization alters the radial temperature profile, increasing the central peakedness, which is most pronounced for moderately magnetized implosions (with 8–14 T applied field), compared to both unmagnetized (with no applied field) and highly magnetized (with 26 T or higher applied field) implosions. This model explains the trend in the experimental data, which finds a similarly altered temperature profile in the 12 T experiment. Next, we derive the hot-spot model for gas-filled (Symcap) implosions, accounting for the effects of magnetization on the thermal conduction and in changing the radial temperature (and density) profiles. Using this model, we compute predicted central temperature amplification and yield enhancement scaling with the applied magnetic field. The central temperature fits the experimental data accurately, and the discrepancy in the yield suggests a systematic (independent of applied field) degradation, such as mix, and additional degradation in the reference unmagnetized shot, such as reduced laser drive, increased implosion asymmetry, or the magnetic field suppressing ablator mixing into the hot-spot.

Alpha particles↗

NASA NTRS1974

Experimental study of sharp and blunt nose streamwise corners at Mach 20

Extensive heat transfer and pressure distribution data and oil flow studies on sharp and blunt-nose streamwise corners at Mach 20 in helium are presented. The far corner boundary layers on the wedge surfaces forming the corners are laminar for most test conditions. Analysis of the data indicates that the corner flow field geometry can be described in terms of the inviscid shock pattern on the two dimensional surfaces forming the corner. Parameters used to correlate blunt shock growth can be used to correlate features of the flow field observed in oil flow photographs in addition to the measured pressure and heat transfer distributions on the models. The flow field structure is described from available experimental data. Regions of the flow in which the structure still is not known are discussed.

Watson, R. D.↗

DOE OSTI2025

Model-based iterative reconstruction with adaptive regularization for artifact reduction in electron tomography

Obtaining high-quality 3D reconstructions from electron tomography of crystalline particles embedded in lighter support elements is crucial for various material systems such as catalysts for fuel cell applications. However, significant challenges arise due to the limited tilt range, sparse and low signal-to-noise ratio of the measurements. In addition, small metal particles can cause strong streaking and shading artifacts in the 3D reconstructions when using conventional reconstruction algorithms due to the presence of Bragg diffraction and the large scattering cross-section difference between the materials of the particles and the background support regions. These artifacts lead to errors in the downstream characterization affecting extraction of critical features such as the size of the metal particles, their distribution and the volume of the lighter support regions. In this paper, we present a two-stage algorithm based on metal artifact reduction, utilizing model-based iterative reconstruction methods with adaptive adjustment of regularization parameters. Our approach yields high-quality 3D reconstructions compared to traditional algorithms, accurately capturing both the metal particles as well as the background support. We demonstrate the effectiveness of our algorithm through simulated and experimental bright-field electron tomography data, showing significant improvements in reconstruction quality compared to traditional methods.

97 MATHEMATICS AND COMPUTING↗