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Results for “Intrinsic computation”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Photoluminescence, photophysics, and photochemistry of the V B - defect in hexagonal boron nitride

Extensive photochemical and spectroscopic properties of the V B - defect in hexagonal boron nitride are calculated, concluding that the observed photoemission associated with recently observed optically detected magnetic resonance is most likely of (1) 3 E'' → (1) 3 A' 2 origin. Rapid intersystem crossing from the defect's triplet to singlet manifolds explains the observed short excited-state lifetime and very low quantum yield. New experimental results reveal smaller intrinsic spectral bandwidths than previously recognized, interpreted in terms of spectral narrowing and zero-phonon-line shifting induced by the Jahn-Teller effect. Different types of computational methods are applied to map out the complex triplet and singlet defect manifolds, including the doubly ionized formulation of the equation-of-motion coupled-cluster theory that is designed to deal with the open-shell nature of defect states, and mixed quantum-mechanics/molecular-mechanics schemes enabling 5763-atom simulations. Finally, two other energetically feasible spectral assignments from among the singlet and triplet manifolds are considered, but ruled out based on inappropriate photochemical properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Understanding Microstructural Effects on Dynamic Performance Towards the Development of Shock Metamaterials

With the recent advances in additive manufacturing (AM), long-range periodic lattice assemblies are being developed for vibration and shock mitigation components in aerospace and military applications with unique geometric and topological structures. There has been extensive work in understanding the static properties associated with varying topology of these lattice architectures, but there is almost no understanding of microstructural affects in such structures under high-strain rate dynamic loading conditions. Here we report the shock behavior of lattices with varying intrinsic grain structures achieved by post process annealing. High resolution 316L stainless steel lattices were 3D printed by a laser-powder bed fusion machine and characterized by computed tomography. Subsequent annealing resulted in stress-relieved and recrystallized lattices. Overall the lattices had strong cubic texture aligning with the x-, y- and z-directions of the build with a preference outside the build direction (z). The recrystallized sample had more equiaxed polygonal grains and a layer of BCC ferrite at the surface of the structure approximately 1 grain thick. Upon dynamic compression the as-deposited lattice showed steady compaction behavior while the heat-treated lattices exhibit negative velocity behavior indicative of failure. We attribute this to the stiffer BCC ferrite in the annealed lattices becoming damaged and fragmenting during compression.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Planetary investigation utilizing an imaging spectrometer system based upon charge injection technology

An intrinsic silicon charge injection device (CID) television sensor array has been used in conjunction with a CaMoO4 colinear tunable acousto optic filter, a 61 inch reflector, a sophisticated computer system, and a digital color TV scan converter/computer to produce near IR images of Saturn and Jupiter with 10A spectral resolution and approximately 3 inch spatial resolution. The CID camera has successfully obtained digitized 100 x 100 array images with 5 minutes of exposure time, and slow-scanned readout to a computer. Details of the equipment setup, innovations, problems, experience, data and final equipment performance limits are given.

Wattson, R. B.↗
NASA NTRS1986

X-ray telescope module for the LAMAR Space Shuttle experiment

The first of eight X-ray telescopes is under construction for the LAMAR experiment. Each consists of two orthogonal sets of nested confocal one-dimensional parabolic plates of gold-coated float glass, selected for flatness from commercial stock. Each is initially bent to a cylinder by bonding a thin, highly curved titanium sheet to its inactive surface. The final parabolic figure is produced by an automated system which includes seven diode arrays that detect a visible-light line image. Eight precise motorized linear translators operating under the control of a computer, tune the plate to the optimum figure. The plate is then fixed in position by epoxy bonds. The precision of the system is several arcsec, but the intrinsic flatness of the glass is expected to limit the half-power diameter (HPD) of the telescope to about 25 arcsec.

Gorenstein, P.↗
DOE OSTI2022

In silico design of microporous polymers for chemical separations and storage

Polymers of intrinsic microporosity (PIMs) are a family of materials with potential to be effective and scalable solutions for challenging adsorbent and membrane applications. The broad range of repeat unit chemistry, microporous structural features, and polymer processing makes exploration of the expansive PIM design space inefficient via chemical and materials intuition alone. Computational techniques such as molecular simulations and machine learning can provide a leap in capabilities to address this polymer design challenge and will be central to the future development of PIMs. In this work, we highlight recent microporous material studies that arrived at key results by employing computational techniques and provide our perspective on the prospects for in silico design and development of PIMs.

adsorption↗
DOE OSTI2023

Simulating Catalysis with Realistic Pellet Geometries Using Mesoflow: A Case Study of Catalytic Propane Dehydrogenation

We present a case study of catalytic propane dehydrogenation with our open-source multiphysics solver, Mesoflow. The solver was developed to simulate reactive flow coupled to heterogeneous catalytic reactions and deactivation in the context of complex, mesoscale geometry. The method leverages cartesian block-structured adaptive mesh refinement to capture realistic catalyst microstructural features acquired directly from X-ray computed tomography data. A kinetic model for propane dehydrogenation and catalyst deactivation was developed based on temporal analysis of products (TAP) reactor experiments. The TAP reactor experiments allow for precise characterization of intrinsic kinetic reaction steps which are implemented into Mesoflow simulations to model the spatial and temporal evolution of reactants, products, and catalyst active sites. The short-term and long-term deactivation behavior is studied by using XCT data collected from fresh and aged catalyst pellets, which exhibit different microstructural features. This study employs time-splitting algorithms to connect disparate reaction and flow timescales, enabling the simulations to achieve realistic deactivation timescales on the order of minutes while the flow time-scales for small particles (100 microns) are several milliseconds. We also introduce a flexible automated python script that writes the necessary files to construct a Mesoflow simulation from user-created chemical mechanisms. We will also introduce a few new features that are added to Mesoflow such as higher order schemes, implicit chemistry integrators and the ability to run on AMD and NVIDIA graphics-processing-units.

AMReX↗
DOE OSTI2025

Efficiently Computable Limits on EPR Pair Generation in Quantum Broadcast Channels

We investigate the generation of EPR pairs between three observers in a general causally structured setting, where communication occurs via a noisy quantum broadcast channel. The most general quantum codes for this setup take the form of tripartite quantum channels. Since the receivers are constrained by causal ordering, additional temporal relationships naturally emerge between the parties. These causal constraints enforce intrinsic no-signalling conditions on any tripartite operation, ensuring that it constitutes a physically realizable quantum code for a quantum broadcast channel. We analyze these constraints and, more broadly, characterize the most general quantum codes for communication over such channels. We examine the capabilities of codes that are fully no-signalling among the three parties, positive partial transpose (PPT)-preserving, or both, and derive simple semidefinite programs to compute the achievable entanglement fidelity. We then establish a hierarchy of semidefinite programming converse bounds -- both weak and strong -- for the capacity of quantum broadcast channels for EPR pair generation, in both one-shot and asymptotic regimes. Notably, in the special case of a point-to-point channel, our strong converse bound recovers and strengthens existing results. Finally, we demonstrate how the PPT-preserving codes we develop can be leveraged to construct PPT-preserving entanglement combing schemes, and vice versa.

FOS: Physical sciences↗
DOE OSTI2024

Design of intrinsically disordered protein variants with diverse structural properties

Intrinsically disordered proteins (IDPs) perform a broad range of functions in biology, suggesting that the ability to design IDPs could help expand the repertoire of proteins with novel functions. Computational design of IDPs with specific conformational properties has, however, been difficult because of their substantial dynamics and structural complexity. We describe a general algorithm for designing IDPs with specific structural properties. We demonstrate the power of the algorithm by generating variants of naturally occurring IDPs that differ in compaction, long-range contacts, and propensity to phase separate. We experimentally tested and validated our designs and analyzed the sequence features that determine conformations. We show how our results are captured by a machine learning model, enabling us to speed up the algorithm. Our work expands the toolbox for computational protein design and will facilitate the design of proteins whose functions exploit the many properties afforded by protein disorder.

Science & Technology - Other Topics↗
NASA NTRS1978

Asteroid collisions, craters, regoliths, and lifetimes

Laboratory experiments and computer modeling are used to predict the development of regoliths on all asteroids more than a few tens of kilometers in diameter, allowing for a wide range in the intrinsic strength of asteroidal surface materials. The high frequency of interasteroid collisions requires nearly all asteroids to be fragments of precursors.

Chapman, C. R.↗
NASA NTRS1991

Polynomial optimization techniques for activity scheduling. Optimization based prototype scheduler

Polynomial optimization techniques for activity scheduling (optimization based prototype scheduler) are presented in the form of the viewgraphs. The following subject areas are covered: agenda; need and viability of polynomial time techniques for SNC (Space Network Control); an intrinsic characteristic of SN scheduling problem; expected characteristics of the schedule; optimization based scheduling approach; single resource algorithms; decomposition of multiple resource problems; prototype capabilities, characteristics, and test results; computational characteristics; some features of prototyped algorithms; and some related GSFC references.

Reddy, Surender↗
NASA NTRS2000

Quantitative Analysis of Charge Injection and Discharging of Si Nanocrystals and Arrays by Electrostatic Force Microscopy

NASA requirements for computing and memory for microspacecraft emphasize high density, low power, small size, and radiation hardness. The distributed nature of storage elements in nanocrystal floating-gate memories leads to intrinsic fault tolerance and radiation hardness. Conventional floating-gate non-volatile memories are more susceptible to radiation damage. Nanocrystal-based memories also offer the possibility of faster, lower power operation. In the pursuit of filling these requirements, the following tasks have been accomplished: (1) Si nanocrystal charging has been accomplished with conducting-tip AFM; (2) Both individual nanocrystals on an oxide surface and nanocrystals formed by implantation have been charged; (3) Discharging is consistent with tunneling through a field-lowered oxide barrier; (4) Modeling of the response of the AFM to trapped charge has allowed estimation of the quantity of trapped charge; and (5) Initial attempts to fabricate competitive nanocrystal non-volatile memories have been extremely successful.

Bell, L. D.↗
NASA NTRS2018

Modeling of Time-Dependent Strength Degradation of SiC/SiC Ceramic Matrix Composites via MAC/GMC Computer Code

Silicon carbide fiber reinforced silicon carbide (SiC/SiC) ceramic matrix composites (CMCs) display time-dependent strength degradation at intermediate temperatures (600 to 900 degrees Centigrade). This is generally believed to be an oxidation induced phenomenon. The understanding of the effect of temperature with environment (oxidation) is key towards development of SiC/SiC CMCs with a reliable load carrying capacity. Various theories have been proposed to explain the strength degradation. One suggests that the boron nitride (BN) coating deposited on the fibers oxidizes causing fusion of fibers. Another theory proposes that the SiC fibers are oxidized forming a silica scale leading to premature fiber failure. A more recent theory suggests that SiC fiber strength is intrinsically time-dependent due to slow crack growth of flaws in the fibers. An empirical model, termed as a "fiber classic model," which is based on a standard slow crack growth type power-law, has been implemented within NASA's micromechanics-based MAC/GMC computer code as a user routine. Model parameters for this "classic model" were calibrated from stress-rupture data of Hi-Nicalon (TM) monofilaments using the maximum likelihood estimation (MLE) technique. This new capability in the MAC/GMC computer code was then used to predict the stress-rupture behavior of Hi-Nicalon (TM) tows as well as 2-D SiC/SiC composites reinforced with Hi-Nicalon (TM) fibers. Results demonstrate that the MAC/GMC with this new capability successfully predicts the time-to-failure vs. applied stress within the intermediate temperature range at various scales as well as laminated composites in an oxidizing environment.

Environmental degradation↗
DOE OSTI2023

A data-driven framework for permeability prediction of natural porous rocks via microstructural characterization and pore-scale simulation

Understanding the microstructure–property relationships of porous media is of great practical significance, based on which macroscopic physical properties can be directly derived from measurable microstructural informatics. However, establishing reliable microstructure–property mappings in an explicit manner is difficult, due to the intricacy, stochasticity, and heterogeneity of porous microstructures. In this paper, a data-driven computational framework is presented to investigate the inherent microstructure–permeability linkage for natural porous rocks, where multiple techniques are integrated together, including microscopy imaging, stochastic reconstruction, microstructural characterization, pore-scale simulation, feature selection, and data-driven modeling. A large number of 3D digital rocks with a wide porosity range are acquired from microscopy imaging and stochastic reconstruction techniques. A broad variety of morphological descriptors are used to quantitatively characterize pore microstructures from different perspectives, and they compose the raw feature pool for feature selection. Here high-fidelity lattice Boltzmann simulations are conducted to resolve fluid flow passing through porous media, from which reliable permeability references are obtained. The optimal feature set that best represents permeability is identified through a performance-oriented feature selection process, upon which a cost-effective surrogate model is rapidly fitted to approximate the microstructure-permeability mapping via data-driven modeling. This surrogate model exhibits great advantages over empirical/analytical formulas in terms of prediction accuracy and generalization capacity, which can predict reliable permeability values spanning four orders of magnitude. Besides, feature selection also greatly enhances the interpretability of the data-driven prediction model, from which new insights into the mechanism of how microstructural characteristics determine intrinsic permeability are obtained.

58 GEOSCIENCES↗
DOE OSTI2022

In crystallo observation of three metal ion promoted DNA polymerase misincorporation

Error-free replication of DNA is essential for life. Despite the proofreading capability of several polymerases, intrinsic polymerase fidelity is in general much higher than what base-pairing energies can provide. Although researchers have investigated this long-standing question with kinetics, structural determination, and computational simulations, the structural factors that dictate polymerase fidelity are not fully resolved. Time-resolved crystallography has elucidated correct nucleotide incorporation and established a three-metal-ion-dependent catalytic mechanism for polymerases. Using X-ray time-resolved crystallography, we visualize the complete DNA misincorporation process catalyzed by DNA polymerase η. The resulting molecular snapshots suggest primer 3´-OH alignment mediated by A-site metal ion binding is the key step in substrate discrimination. Moreover, we observe that C-site metal ion binding preceded the nucleotidyl transfer reaction and demonstrate that the C-site metal ion is strictly required for misincorporation. Our results highlight the essential but separate roles of the three metal ions in DNA synthesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Redshifting galaxies from DESI to JWST CEERS: Correction of biases and uncertainties in quantifying morphology

Observations of high-redshift galaxies with unprecedented detail have now been rendered possible with the James Webb Space Telescope (JWST). However, accurately quantifying their morphology remains uncertain due to potential biases and uncertainties. To address this issue, we used a sample of 1816 nearby DESI galaxies, with a stellar mass range of 10 9.75 - 11.25 M ⊙ , to compute artificial images of galaxies of the same mass located at 0.75 ≤ z ≤ 3 and observed at rest-frame optical wavelength in the Cosmic Evolution Early Release Science (CEERS) survey. We analyzed the effects of cosmological redshift on the measurements of Petrosian radius (R p ), half-light radius (R 50 ), asymmetry (A), concentration (C), axis ratio (q), and Sérsic index (n). Our results show that R p and R 50 , calculated using non-parametric methods, are slightly overestimated due to PSF smoothing, while R 50 , q, and n obtained through fitting a Sérsic model does not exhibit significant biases. By incorporating a more accurate noise effect removal procedure, we improve the computation of A over existing methods, which often overestimate, underestimate, or lead to significant scatter of noise contributions. Due to PSF asymmetry, there is a minor overestimation of A for intrinsically symmetric galaxies. However, for intrinsically asymmetric galaxies, PSF smoothing dominates and results in an underestimation of A, an effect that becomes more significant with higher intrinsic A or at lower resolutions. Moreover, PSF smoothing also leads to an underestimation of C, which is notably more pronounced in galaxies with higher intrinsic C or at lower resolutions. We developed functions based on resolution level, defined as R p /FWHM, for correcting these biases and the associated statistical uncertainties. Applying these corrections, we measured the bias-corrected morphology for the simulated CEERS images and we find that the derived quantities are in good agreement with their intrinsic values – except for A, which is robust only for angularly large galaxies where R p /FWHM ≥ 5. Our correction functions can be applied to other surveys, offering valuable tools for future studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Hydrodynamic nonlinear response of interacting integrable systems

In this work, we develop a formalism for computing the nonlinear response of interacting integrable systems. Our results are asymptotically exact in the hydrodynamic limit where perturbing fields vary sufficiently slowly in space and time. We show that spatially resolved nonlinear response distinguishes interacting integrable systems from noninteracting ones, exemplifying this for the Lieb–Liniger gas. We give a prescription for computing finite-temperature Drude weights of arbitrary order, which is in excellent agreement with numerical evaluation of the third-order response of the XXZ spin chain. We identify intrinsically nonperturbative regimes of the nonlinear response of integrable systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Rotating quantum turbulence in the unitary Fermi gas

Quantized vortices carry the angular momentum in rotating superfluids, and are key to the phenomenon of quantum turbulence. Advances in ultracold-atom technology enable quantum turbulence to be studied in regimes with both experimental and theoretical control, unlike the original contexts of superfluid helium experiments. While much work has been performed with bosonic systems, detailed studies of fermionic quantum turbulence are nascent, despite wide applicability to other contexts such as rotating neutron stars. In this paper, we present a large-scale study of quantum turbulence in rotating fermionic superfluids using an accurate time-dependent density functional theory called the superfluid local density approximation. We identify two different modes of turbulent decay in the dynamical equilibration of a rotating fermionic superfluid, and contrast these results with a computationally simpler description provided by the Gross-Pitaevskii equation, which we find can qualitatively reproduce these decay mechanisms if dissipation is explicitly included. These results demonstrate that dissipation mechanisms intrinsic to fermionic superfluids play a key role in differentiating fermionic from bosonic turbulence, which manifests by enhanced damping of Kelvin waves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1988

The profile algorithm for microwave delay estimation from water vapor radiometer data

A new algorithm has been developed for the estimation of tropospheric microwave path delays from water vapor radiometer (WVR) data, which does not require site and weather dependent empirical parameters to produce accuracy better than 0.3 cm of delay. Instead of taking the conventional linear approach, the new algorithm first uses the observables with an emission model to determine an approximate form of the vertical water vapor distribution, which is then explicitly integrated to estimate wet path delays in a second step. The intrinsic accuracy of this algorithm, excluding uncertainties caused by the radiometers and the emission model, has been examined for two channel WVR data using path delays and corresponding simulated observables computed from archived radiosonde data. It is found that annual rms errors for a wide range of sites average 0.18 cm in the absence of clouds, 0.22 cm in cloudy weather, and 0.19 cm overall. In clear weather, the new algorithm's accuracy is comparable to the best that can be obtained from conventional linear algorithms, while in cloudy weather it offers a 35 percent improvement.

Robinson, Steven E.↗