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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Testing unified theories for ozone response in C 4 species

Abstract There is tremendous interspecific variability in O 3 sensitivity among C 3 species, but variation among C 4 species has been less clearly documented. It is also unclear whether stomatal conductance and leaf structure such as leaf mass per area (LMA) determine the variation in sensitivity to O 3 across species. In this study, we investigated leaf morphological, chemical, and photosynthetic responses of 22 genotypes of four C 4 bioenergy species (switchgrass, sorghum, maize, and miscanthus) to elevated O 3 in side‐by‐side field experiments using free‐air O 3 concentration enrichment (FACE). The C 4 species varied largely in leaf morphology, physiology, and nutrient composition. Elevated O 3 did not alter leaf morphology, nutrient content, stomatal conductance, chlorophyll fluorescence, and respiration in most genotypes but reduced net CO 2 assimilation in maize and photosynthetic capacity in sorghum and maize. Species with lower LMA and higher stomatal conductance tended to show greater losses in photosynthetic rate and capacity in elevated O 3 compared with species with higher LMA and lower stomatal conductance. Stomatal conductance was the strongest determinant of leaf photosynthetic rate and capacity. The response of both area‐ and mass‐based leaf photosynthetic rate and capacity to elevated O 3 were not affected by LMA directly but negatively influenced by LMA indirectly through stomatal conductance. These results demonstrate that there is significant variation in O 3 sensitivity among C 4 species with maize and sorghum showing greater sensitivity of photosynthesis to O 3 than switchgrass and miscanthus. Interspecific variation in O 3 sensitivity was determined by direct effects of stomatal conductance and indirect effects of LMA. This is the first study to provide a test of unifying theories explaining variation in O 3 sensitivity in C 4 bioenergy grasses. These findings advance understanding of O 3 tolerance in C 4 grasses and could aid in optimal placement of diverse C 4 bioenergy feedstock across a polluted landscape.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Charge radii of exotic potassium isotopes challenge nuclear theory and the magic character of N = 32

Nuclear charge radii are sensitive probes of different aspects of the nucleon–nucleon interaction and the bulk properties of nuclear matter, providing a stringent test and challenge for nuclear theory. Experimental evidence suggested a new magic neutron number at N = 32 in the calcium region, whereas the unexpectedly large increases in the charge radii open new questions about the evolution of nuclear size in neutron-rich systems. By combining the collinear resonance ionization spectroscopy method with β-decay detection, we were able to extend charge radii measurements of potassium isotopes beyond N = 32. Here we provide a charge radius measurement of 52 K. It does not show a signature of magic behaviour at N = 32 in potassium. The results are interpreted with two state-of-the-art nuclear theories. The coupled cluster theory reproduces the odd–even variations in charge radii but not the notable increase beyond N = 28. This rise is well captured by Fayans nuclear density functional theory, which, however, overestimates the odd–even staggering effect in charge radii. These findings highlight our limited understanding of the nuclear size of neutron-rich systems, and expose problems that are present in some of the best current models of nuclear theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1987

Optimal control concepts in design sensitivity analysis

A close link is established between open loop optimal control theory and optimal design by noting certain similarities in the gradient calculations. The resulting benefits include a unified approach, together with physical insights in design sensitivity analysis, and an efficient approach for simultaneous optimal control and design. Both matrix displacement and matrix force methods are considered, and results are presented for dynamic systems, structures, and elasticity problems.

Belegundu, Ashok D.↗
NASA NTRS1997

A Viscoplastic Constitutive Theory for Monolithic Ceramic Materials

With increasing use of ceramic materials in high temperature structural applications such as advanced heat engine components, the need arises to accurately predict thermomechanical behavior. This paper, which is the first of two in a series, will focus on inelastic deformation behavior associated with these service conditions by providing an overview of a viscoplastic constitutive model that accounts for time-dependent hereditary material deformation (e.g., creep, stress relaxation, etc.) in monolithic structural ceramics. Early work in the field of metal plasticity indicated that inelastic deformations are essentially unaffected by hydrostatic stress. This is not the case, however, for ceramic-based material systems, unless the ceramic is fully dense. The theory presented here allows for fully dense material behavior as a limiting case. In addition, ceramic materials exhibit different time-dependent behavior in tension and compression. Thus, inelastic deformation models for ceramics must be constructed in a fashion that admits both sensitivity to hydrostatic stress and differing behavior in tension and compression. A number of constitutive theories for materials that exhibit sensitivity to the hydrostatic component of stress have been proposed that characterize deformation using time-independent classical plasticity as a foundation. However, none of these theories allow different behavior in tension and compression. In addition, these theories are somewhat lacking in that they are unable to capture creep, relaxation, and rate-sensitive phenomena exhibited by ceramic materials at high temperature. When subjected to elevated service temperatures, ceramic materials exhibit complex thermomechanical behavior that is inherently time-dependent, and hereditary in the sense that current behavior depends not only on current conditions, but also on thermo-mechanical history. The objective of this work is to present the formulation of a macroscopic continuum theory that captures these time-dependent phenomena. Specifically, the overview contained in this paper focuses on the multiaxial derivation of the constitutive model, and examines the scalar threshold function and its attending geometrical implications.

Janosik, Lesley A.↗
DOE OSTI2025

Bayesian inference of nuclear-matter density from proton scattering

Background: Proton elastic scattering at intermediate energy is widely employed as a tool for determining the matter radius of atomic nuclei. Here, the sensitivity of the approach relies on high-resolution measurements at small scattering angles and low-momentum transfer. Under these conditions, the Glauber multiple scattering theory accurately describes the proton-nucleus elastic cross section. Purpose: Investigate the sensitivity of the Glauber multiple scattering theory to uncertainties associated with input parameters such as the nuclear-matter density distribution and nucleon-nucleon data. Method: A joint Bayesian inference was performed using 12 angular distributions of elastic scattering at different energies on 58 Ni, 90 Zr, and 208 Pb targets. A Metropolis-Hastings algorithm was implemented to make an uncertainty quantification analysis for the input parameters used in the Glauber multiple scattering theory. Results: The experimental cross sections were fitted simultaneously using a joint Bayesian inference approach. Posterior probability density distributions of 42 input parameters were obtained from the analysis. A moderate correlation between the nuclear density parameters and the nucleon-nucleon cross sections was found. This correlation impacts the extraction of the nuclear-matter radius. Conclusions: The present analysis provided a consistent method for extracting the nuclear-matter density distribution of 58 Ni, 90 Zr, and 208 Pb from data across different incident energies. Due to the correlation of the nucleon-nucleon cross sections with the other input parameters, a constrained Bayesian inference using free nucleon-nucleon cross section data was performed. The nuclear-matter radii obtained from the analysis are in good agreement with multiple results reported in the literature.

190 ≤ A ≤ 219↗
DOE OSTI2020

Correlating Mechanical Sensitivity with Spin Transition in the Explosive Spin Crossover Complex [Fe(Htrz) 3 ] n [ClO 4 ] 2 n

Spin crossover complexes are known to undergo bond length, volume, and enthalpy changes during spin transition. In an explosive spin crossover complex, these changes could affect the mechanical and initiation sensitivity of the explosive and lead to the development of a new class of sensitivity switchable materials. To explore this relationship, the well-known spin crossover compound [Fe(Htrz) 3 ] n [ClO 4 ] 2n (1) was re-evaluated for its explosive properties, and its mechanical impact sensitivity was correlated to spin transition. A variable temperature impact test was developed and used to evaluate the impact sensitivity of 1 in the low spin (LS, S = 0), thermally accessed high spin (HS, S = 2), and mixed LS and HS states. For comparison, the structurally similar Ni compound, [Ni(Htrz) 3 ] n [ClO 4 ] 2n (2), which does not undergo a spin transition at accessible temperatures, was synthesized and characterized, and its explosive properties and variable temperature impact sensitivity measured. These results reveal a correlation between impact sensitivity and spin transition, where 1 exhibits lower impact sensitivity in the LS state and increases in sensitivity upon transition to the HS state. Here, density functional theory was used to predict structural changes that occur upon spin transition that correlate to the change in sensitivity. This demonstrates, for the first time, an explosive spin crossover compound (ExSCO) that exhibits switchable impact sensitivity with a fully reversible internal switching mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Toward improved quantum simulations and sensing with trapped two-dimensional ion crystals via parametric amplification

Improving coherence is a fundamental challenge in quantum simulation and sensing experiments with trapped ions. Here we discuss, experimentally demonstrate, and estimate the potential impacts of two different protocols that enhance, through motional parametric excitation, the coherent spin-motion coupling of ions obtained with a spin-dependent force. The experiments are performed on two-dimensional crystal arrays of approximately 100 9 ⁢Be + ions confined in a Penning trap. By modulating the trapping potential at close to twice the center-of-mass mode frequency, we squeeze the motional mode and enhance the spin-motion coupling while maintaining spin coherence. With a stroboscopic protocol, we measure 5.4 ± 0.9 dB of motional squeezing below the ground-state motion, from which theory predicts a 10-dB enhancement in the sensitivity for measuring small displacements using a recently demonstrated protocol [K. A. Gilmore et al., Science 373, 673 (2021)]. With a continuous squeezing protocol, we measure and accurately calibrate the parametric coupling strength. Theory suggests this protocol can be used to improve quantum spin squeezing, limited in our system by off-resonant light scatter. Finally, we illustrate numerically the trade-offs between strong parametric amplification and motional dephasing in the form of center-of-mass frequency fluctuations for improving quantum spin squeezing in our setup.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Kinetic Properties of Microbial Exoenzymes Vary With Soil Depth but Have Similar Temperature Sensitivities Through the Soil Profile

Current knowledge of the mechanisms driving soil organic matter (SOM) turnover and responses to warming is mainly limited to surface soils, although over 50% of global soil carbon is contained in subsoils. Deep soils have different physicochemical properties, nutrient inputs, and microbiomes, which may harbor distinct functional traits and lead to different SOM dynamics and temperature responses. We hypothesized that kinetic and thermal properties of soil exoenzymes, which mediate SOM depolymerization, vary with soil depth, reflecting microbial adaptation to distinct substrate and temperature regimes. We determined the Michaelis-Menten (MM) kinetics of three ubiquitous enzymes involved in carbon (C), nitrogen (N) and phosphorus (P) acquisition at six soil depths down to 90 cm at a temperate forest, and their temperature sensitivity based on Arrhenius/ Q 10 and Macromolecular Rate Theory (MMRT) models over six temperatures between 4–50°C. Maximal enzyme velocity ( V max ) decreased strongly with depth for all enzymes, both on a dry soil mass and a microbial biomass C basis, whereas their affinities increased, indicating adaptation to lower substrate availability. Surprisingly, microbial biomass-specific catalytic efficiencies also decreased with depth, except for the P-acquiring enzyme, indicating distinct nutrient demands at depth relative to microbial abundance. These results suggested that deep soil microbiomes encode enzymes with intrinsically lower turnover and/or produce less enzymes per cell, reflecting distinct life strategies. The relative kinetics between different enzymes also varied with depth, suggesting an increase in relative P demand with depth, or that phosphatases may be involved in C acquisition. V max and catalytic efficiency increased consistently with temperature for all enzymes, leading to overall higher SOM-decomposition potential, but enzyme temperature sensitivity was similar at all depths and between enzymes, based on both Arrhenius/ Q 10 and MMRT models. In a few cases, however, temperature affected differently the kinetic properties of distinct enzymes at discrete depths, suggesting that it may alter the relative depolymerization of different compounds. We show that soil exoenzyme kinetics may reflect intrinsic traits of microbiomes adapted to distinct soil depths, although their temperature sensitivity is remarkably uniform. These results improve our understanding of critical mechanisms underlying SOM dynamics and responses to changing temperatures through the soil profile.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Structure sensitivity in adsorbate-induced adatom formation on FCC transition-metal surfaces

Recent surface science discoveries reveal that adsorbates may induce in situ sub-nanometer cluster formation on transition-metal surfaces. To elucidate the structure sensitivity behind this phenomenon, we performed density functional theory calculations to construct an adatom formation energy database for eight fcc metals and 26 adsorbates commonly involved in catalytic reactions. We show that the adatom formation on (100) surfaces is generally easier than that on (111) surfaces. Many adsorbate/metal pairs exist, mostly on Pd, Ni, Rh, Pt, and Ir, for which adsorbates might induce adatom formation under near-ambient conditions on the (100) facet, but not on (111), highlighting the role of more open facets in adatom formation on metals intrinsically harder than Ag, Au, and Cu. Furthermore, our study offers a new perspective towards understanding structure sensitivity in heterogeneous thermal- and electro-catalytic systems such as methane steam reforming, Fischer-Tropsch synthesis, and ammonia decomposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

The sensitivity of fracture location distribution in brittle materials

The Weibull weak-link theory allows for the computation of distribution functions for both the fracture location and the applied far-field stress. Several authors have suggested using the fracture location information from tests to infer Weibull parameters, and others have used the predictive capabilities of the theory to calculate average fracture locations for brittle bodies. By a simple set of example calculations, it is shown that the fracture location distribution function is distinctly more sensitive to perturbations in the stress state than the fracture stress distribution function is. In general, the average fracture location is more subject to stress perturbations than the average fracture stress. The results indicate that care must be exercised in applying fracture location theory.

Wetherhold, Robert C.↗
NASA NTRS1997

Airfoil Design Using a Coupled Euler and Integral Boundary Layer Method with Adjoint Based Sensitivities

The objective of this paper is to present a control theory approach for the design of airfoils in the presence of viscous compressible flows. A coupled system of the integral boundary layer and the Euler equations is solved to provide rapid flow simulations. An adjunct approach consistent with the complete coupled state equations is employed to obtain the sensitivities needed to drive a numerical optimization algorithm. Design to target pressure distribution is demonstrated on an RAE 2822 airfoil at transonic speed.

Edwards, S.↗
NASA NTRS1998

Constitutive Theory Developed for Monolithic Ceramic Materials

With the increasing use of advanced ceramic materials in high-temperature structural applications such as advanced heat engine components, the need arises to accurately predict thermomechanical behavior that is inherently time-dependent and that is hereditary in the sense that the current behavior depends not only on current conditions but also on the material's thermomechanical history. Most current analytical life prediction methods for both subcritical crack growth and creep models use elastic stress fields to predict the time-dependent reliability response of components subjected to elevated service temperatures. Inelastic response at high temperatures has been well documented in the materials science literature for these material systems, but this issue has been ignored by the engineering design community. From a design engineer's perspective, it is imperative to emphasize that accurate predictions of time-dependent reliability demand accurate stress field information. Ceramic materials exhibit different time-dependent behavior in tension and compression. Thus, inelastic deformation models for ceramics must be constructed in a fashion that admits both sensitivity to hydrostatic stress and differing behavior in tension and compression. A number of constitutive theories for materials that exhibit sensitivity to the hydrostatic component of stress have been proposed that characterize deformation using time-independent classical plasticity as a foundation. However, none of these theories allow different behavior in tension and compression. In addition, these theories are somewhat lacking in that they are unable to capture the creep, relaxation, and rate-sensitive phenomena exhibited by ceramic materials at high temperatures. The objective of this effort at the NASA Lewis Research Center has been to formulate a macroscopic continuum theory that captures these time-dependent phenomena. Specifically, the effort has focused on inelastic deformation behavior associated with these service conditions by developing a multiaxial viscoplastic constitutive model that accounts for time-dependent hereditary material deformation (such as creep and stress relaxation) in monolithic structural ceramics. Using continuum principles of engineering mechanics, we derived the complete viscoplastic theory from a scalar dissipative potential function.

Janosik, Lesley A.↗
DOE OSTI2022

Nuclear data uncertainty propagation applied to the versatile test reactor conceptual design

We report the Versatile Test Reactor (VTR) currently under development is a 300 MWth sodium-cooled fast reactor (SFR) fueled with ternary metal alloy fuel, which aims to accelerate the testing of advanced nuclear fuels, materials, instrumentation, and sensors in high flux environments that are necessary to license the next generation of advanced reactor concepts. To support the VTR design process, uncertainties associated with the nuclear data has been propagated through the reactor core neutronics calculation to global parameters of interest, such as the core multiplication factor, kinetic parameters, and various reactivity feedback coefficients, following the sensitivity based uncertainty propagation approach. By folding the sensitivity coefficients, separately computed by the generalized perturbation theory code PERSENT and Monte Carlo code Serpent 2, with the variance-covariance matrices from COMMARA-2.0, we obtain the reaction-wise, isotope-wise, and overall uncertainties for each response of interest due to nuclear data uncertainty. With Serpent 2, the statistical error of the uncertainty is obtained by propagating the statistical error of the sensitivity coefficients through the same process using a newly developed uncertainty propagation method. From both codes, the overall top uncertainty contributors are found to be the cross section of Fe-56 elastic scattering, Na-23 elastic scattering, and U 238 inelastic scattering. The large contributions of the Fe-56 elastic scattering cross sections to global parameters are due to its relatively large relative uncertainty of 5–10% in nuclear data and the large volume of Fe-containing reflector assemblies in the fairly compact VTR core design. Both codes agreed well for the overall uncertainty estimates of all responses of interest, except the delayed neutron fraction, prompt neutron generation time, and the coolant density feedback coefficient, where Serpent 2 yielded a much larger value than PERSENT due to the large statistical error of sensitivity coefficients. The calculated uncertainties are also compared to those associated with other SFR cores. Another outcome of this study is a variance-covariance matrix of reactivity coefficients, which can be used in the subsequent uncertainty propagation to the system level to investigate the impact of identified uncertainties on system responses in the safety analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1993

Numerical simulation of rarefied flow through a slit. I - Direct simulation Monte Carlo results

The pressure-driven flow of a rarefied monatomic gas through a two-dimensional slit is simulated using the direct simulation Monte Carlo technique. Of particular interest is the change in flow field structure as pressure ratio and Knudsen number are varied. Comparisons are made to quantify the limits of validity of free-molecular theory and approximate, nearly free-molecular iterative methods. Also addressed is the sensitivity of the numerical solutions to grid structure and boundary conditions. The free-molecular theory is found to predict quantitative flow field properties (e.g., centerline velocities or downstream flux profiles) reasonably well for large finite Knudsen number with the error dependent on the pressure ratio. The nearly free-molecular corrections are shown to have limited range of applicability. A previously derived parameter is found to correlate total mass flux well as a function of pressure ratio and Knudsen number over a large portion of the transitional regime.

Wadsworth, D. C.↗
DOE OSTI2021

Using projection operators with maximum overlap methods to simplify challenging self-consistent field optimization

Maximum overlap methods are effective tools for optimizing challenging ground- and excited-state wave functions using self-consistent field models such as Hartree-Fock and Kohn-Sham density functional theory. Nevertheless, such models have shown significant sensitivity to the user-defined initial guess of the target wave function. Here in this work, a projection operator framework is defined and used to provide a metric for non-aufbau orbital selection in maximum-overlap-methods. The resulting algorithms, termed the Projection-based Maximum Overlap Method (PMOM) and Projection-based Initial Maximum Overlap Method (PIMOM), are shown to perform exceptionally well when using simple user-defined target solutions based on occupied/virtual molecular orbital permutations. This work also presents a new metric that provides a simple and conceptually convenient measure of agreement between the desired target and the current or final SCF results during a calculation employing a maximum-overlap method.

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

Experimental and Computational Evaluation of Nicotinamide Cofactor Biomimetics

Oxidoreductase enzymes are widely used biocatalysts due to their high enantioselectivity and broad substrate compatibility in useful transformations. Many oxidoreductases require nicotinamide cofactors (i.e., NAD(P)H). To replace this costly natural cofactor, synthetic nicotinamide cofactor biomimetics (NCBs) offer different shapes, binding affinities, and reducing potentials that exceed the capabilities of wild-type NAD(P)H. However, the ill-defined structure–activity relationships (SARs) of various NCBs slow rationally guided innovation, such as customized reducing potentials. Here, we dissect two essential elements of NCB design, holding the nicotinamide invariant. First, the linker length between the nicotinamide and an unconjugated aromatic ring uncovered unexpected benefits to redox activity for two or three carbon linkers. Second, substitution on this unconjugated aryl group (Ring 2) might not be expected to affect activity. However, SAR trends demonstrate substantial benefits to reductive potential conferred by electron-donating functionalities on Ring 2. Furthermore, catalysis by two enzymes demonstrates enzyme-dependent tolerance or sensitivity to the NCB structures. Density functional theory (DFT) and computational modeling provide a theoretical framework to understand and build upon these observations. Ring 2 reaches up to the nicotinamide to stabilize its positive charge after oxidation through π–π stacking and charge transfer. Thus, the systematic examination of NCB’s stability, electrochemical redox potentials, and kinetics uncovers trends for the improved design of NCBs.

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

High sensitivity pressure and temperature quantum sensing in pentacene-doped p-terphenyl single crystals

Quantum sensors’ responsiveness to their physical environment enables detection of variables such as temperature (T), pressure (P), and strain. We present a molecular platform for PT sensing using para-terphenyl crystals doped with pentacene (PDP), leveraging optically detected magnetic resonance (ODMR) of photoexcited triplet electron spins. We observe maximal frequency variations of df/dP=1.8 MHz/bar from 0-8 bar and df/dT=247 kHz/K from 79–330 K, over 1200 times and threefold greater, respectively, than those seen with nitrogen-vacancy centers in diamond and > 85-fold greater pressure sensitivity over the previous record. Density functional theory calculations indicate picometer-level PT-induced molecular orbital shifts are measurable via ODMR. PDP offers additional advantages including high sensor doping levels, narrow ODMR linewidths, high contrast, and low-cost single crystal growth. Overall, this work reports low-cost, optically-interrogated PT sensors and lays the foundation for increased versatility of quantum sensors through synthetic molecular design.

Magnetic properties and materials↗
DOE OSTI2025

High-luminosity meV-resolution single-shot hard X-ray spectrograph for cavity-based X-ray free-electron lasers

Cavity-based X-ray free-electron lasers (CBXFELs) represent a possible realization of fully coherent hard X-ray sources having high spectral brilliance along with a narrow spectral bandwidth of ∼1–50 meV, a high repetition pulse rate of ∼1 MHz, and good stability. A diagnostic tool is required to measure CBXFEL spectra with meV resolution and high luminosity on a shot-to-shot basis. We have designed a high-luminosity single-shot hard X-ray spectrograph that images 9.831 keV X-rays in a ∼200 meV spectral window with a spectral resolution of a few meV. The spectrograph is designed around angular dispersion of X-rays in Bragg diffraction from crystals. It operates close to design specifications, exhibiting a linear dispersion rate of ∼1.4 µm meV −1 and a ∼200 meV window of high-fidelity spectral imaging. The experimentally demonstrated spectral resolution is ∼20 meV; this resolution is twice as low as expected from theory primarily because the spectrograph is highly sensitive to crystal angular instabilities. The experiment was performed at the bending magnet X-ray optics testing beamline 1-BM at the Advanced Photon Source.

Bragg diffraction↗