Search NASA⌕ Search

SEARCH · Search NASA

Results for “Describing function”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electron and Electron-Nuclear Dynamics of Open Quantum Subsystems

Leveraging an open-subsystem formulation of Density Functional Theory (DFT) we aim at describing periodic and molecular systems alike, including their electronic and nuclear dynamics. Subsystem DFT enables first principles simulations to approach realistic time- and length-scales, and most importantly sheds light on the dynamical behavior of complex systems. Taking subsystem DFT to the time domain allows us to inspect the electron dynamics of condensed-phase systems in real time. In liquids and interfaces, we observe all the relevant regimes proper of non-Markovian open quantum system dynamics, such as electronic energy transfer, and screening. In addition, the ab-initio modeling of system-bath interactions brought us to observe and justify the holographic time-dependent electron density theorem. Contrary to interactions between molecular (finite) systems, when molecules interact with metal or semiconductor surfaces the electron dynamics is strongly non-Markovian with dramatic repercussions to the molecule’s response to external perturbations. Metals and semiconductors typically have large polarizabilities, and even in a regime of low coupling their effect on impinging molecular species is significant–line broadening, peak shift, and intensity borrowing are observed, characterized, and explained in terms of inter-subsystem dynamical interactions and a many-body decomposition of the system’s density-density response function in a way that transcends the canons of Fermi Golden Rule.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Accelerating Quantum Materials Development with Advances in Transmission Electron Microscopy

Quantum materials are driving a technology revolution in sensing, communication, and computing, while simultaneously testing many core theories of the past century. Materials such as topological insulators, complex oxides, superconductors, quantum dots, color center-hosting semiconductors, and other types of strongly correlated materials can exhibit exotic properties such as edge conductivity, multiferroicity, magnetoresistance, superconductivity, single photon emission, and optical-spin locking. These emergent properties arise and depend strongly on the material’s detailed atomic-scale structure, including atomic defects, dopants, and lattice stacking. In this review, we describe how progress in the field of electron microscopy (EM), including in situ and in operando EM, can accelerate advances in quantum materials and quantum excitations. We begin by describing fundamental EM principles and operation modes. We then discuss various EM methods such as (i) EM spectroscopies, including electron energy loss spectroscopy (EELS), cathodoluminescence (CL), and electron energy gain spectroscopy (EEGS); (ii) four-dimensional scanning transmission electron microscopy (4D-STEM); (iii) dynamic and ultrafast EM (UEM); (iv) complementary ultrafast spectroscopies (UED, XFEL); and (v) atomic electron tomography (AET). We describe how these methods could inform structure–function relations in quantum materials down to the picometer scale and femtosecond time resolution, and how they enable precision positioning of atomic defects and high-resolution manipulation of quantum materials. For each method, we also describe existing limitations to solve open quantum mechanical questions, and how they might be addressed to accelerate progress. Among numerous notable results, our review highlights how EM is enabling identification of the 3D structure of quantum defects; measuring reversible and metastable dynamics of quantum excitations; mapping exciton states and single photon emission; measuring nanoscale thermal transport and coupled excitation dynamics; and measuring the internal electric field and charge density distribution of quantum heterointerfaces- all at the quantum materials’ intrinsic atomic and near atomic-length scale. Finally, we conclude by describing open challenges for the future, including achieving stable sample holders for ultralow temperature (below 10K) atomic-scale spatial resolution, stable spectrometers that enable meV energy resolution, and high-resolution, dynamic mapping of magnetic and spin fields. With atomic manipulation and ultrafast characterization enabled by EM, quantum materials will be poised to integrate into many of the sustainable and energy-efficient technologies needed for the 21st century.

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

Assessment of exchange-correlation functionals on oxygen vacancy formation energies of metal oxides

Oxygen vacancies are a common defect in oxides and play vital roles in many technological applications such as oxygen separation, catalytic reactors, solid oxide fuel cells, and solar thermochemical water splitting. The oxygen vacancy formation energy is directly related to the oxide reduction enthalpy and the vacancy concentration and, therefore, is a key quantity underlying these applications. The complexity of measuring oxygen vacancy formation energies experimentally suggests the utility of calculations based on density functional theory (DFT). However, the calculated results are strongly dependent on the exchange-correlation functionals and other parameters such as the Hubbard U . In this work, we compare the performance of the meta-GGA strongly constrained and appropriately normed (SCAN) functional and the commonly used semilocal generalized gradient approximation (GGA) functionals with experimental values of structural parameters, band gaps, magnetic structures, and oxygen vacancy formation energies for six representative oxides, i.e., CaMnO 3 , SrMnO 3 , LaMnO 3 , YMnO 3 , LaFeO 3 , and CeO 2 . Further, our results show that SCAN usually has better agreement with the experimental lattice constants and band gaps and larger magnetic moments than the commonly used GGA functionals. Although SCAN overestimates the oxygen vacancy formation energies of transition metal oxides and therefore requires unusually large Hubbard U values to reproduce the experimental reduction enthalpies, it does predict the correct oxygen vacancy formation energy of CeO 2 , which challenges the commonly used GGA and hybrid functionals. Our results underscore the challenges that exist in describing these complex oxides by DFT and may shed light on developing more accurate exchange-correlation functionals for oxygen vacancy formation energy calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

SEMI-EMPIRICAL MODELING OF IRRADIATION-INDUCED DIMENSIONAL CHANGE IN H-451 NUCLEAR GRAPHITE

Nuclear graphite has been used as a moderator material in nuclear reactor designs dating back to the first reactor to reach criticality, Chicago Pile 1, in 1942. In addition, it is anticipated to be used in the conceptual Generation four (GenIV) Molten-salt reactors (MSRs) and the High-temperature gas-cooled reactors (HTRs). The macroscopic dimensional change observed in irradiated nuclear graphite is a property change of significant importance. Largely, volumetric change provides valuable insight into the in-service lifetime of graphite components used in nuclear reactors. The dimensional change behavior varies amongst each grade of nuclear graphite due to processing techniques and the resulting microstructure. In this work, historic data for nuclear graphite H-451 is revisited. A semi-empirical methodology is proposed to describe the dimensional change behavior as a function of temperature for nuclear graphite H-451. The turnaround dose, or when there is a reversal of the dimensional change from contraction to expansion, is proposed to be a thermally activated process and thus can be described by an Arrhenius model. On the atomic scale, H-451 is sp2-bonded carbon atoms with some degree of disorder regardless of orientation. Towards that end, the activation energy is assumed to be a constant irrespective of orientation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Spin waves in doped graphene: A time-dependent spin density functional approach to collective excitations in paramagnetic two-dimensional Dirac fermion gases

In spin-polarized itinerant electron systems, collective spin-wave modes arise from dynamical exchange and correlation (xc) effects. We consider here spin waves in doped paramagnetic graphene with adjustable Zeeman-type band splitting. The spin waves are described using time-dependent spin density functional response theory, treating dynamical xc effects within the Slater and Singwi-Tosi-Land-Sjölander approximations. We obtain spin-wave dispersions and spin stiffnesses as a function of doping and spin polarization, and we discuss the prospects for their experimental observation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Spectral-density estimation with the Gaussian integral transform

The spectral-density operator $\hat{ρ}(ω) = δ(ω–\hat{H})$ plays a central role in linear response theory as its expectation value, the dynamical response function, can be used to compute scattering cross sections. In this work, we describe a near optimal quantum algorithm providing an approximation to the spectral density with energy resolution $\Delta$ and error $\epsilon$ using $O(\sqrt{\text{log}_2 (1/ε)[\text{log}_2 (1 / Δ) + \text{log}_2 (1/ε)]/ Δ)}$ operations. This is achieved without using expensive approximations to the time-evolution operator, but instead exploiting qubitization to implement an approximate Gaussian integral transform of the spectral density. Finally, we also describe appropriate error metrics to assess the quality of the spectral function approximations more generally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Two-Dimensional Palladium Diselenide with Strong In-Plane Optical Anisotropy and High Mobility Grown by Chemical Vapor Deposition

Two-dimensional (2D) palladium diselenide (PdSe 2 ) has strong interlayer coupling and a puckered pentagonal structure, leading to remarkable layer-dependent electronic structures and highly anisotropic in-plane optical and electronic properties. However, the lack of high-quality, 2D PdSe 2 crystals grown by bottom-up approaches limits the study of their exotic properties and practical applications. In this work, chemical vapor deposition growth of highly crystalline few-layer (≥2 layers) PdSe 2 crystals on various substrates is reported. The high quality of the PdSe 2 crystals is confirmed by low-frequency Raman spectroscopy, scanning transmission electron microscopy, and electrical characterization. In addition, strong in-plane optical anisotropy is demonstrated via polarized Raman spectroscopy and second-harmonic generation maps of the PdSe 2 flakes. A theoretical model based on kinetic Wulff construction theory and density functional theory calculations is developed and described the observed evolution of “square=like” shaped PdSe 2 crystals into rhombus due to the higher nucleation barriers for stable attachment on the (1,1) and (1,-1) edges, which results in their slower growth rates. Finally, few-layer PdSe 2 field-effect transistors reveal tunable ambipolar charge carrier conduction with an electron mobility up to ≈294 cm 2 V -1 s -1 , which is comparable to that of exfoliated PdSe 2 , indicating the promise of this anisotropic 2D material for electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Rationalizing Acidic Oxygen Evolution Reaction over IrO 2 : Essential Role of Hydronium Cation

Abstract The development of active, stable, and more affordable electrocatalysts for acidic oxygen evolution reaction (OER) is of great importance for the practical application of electrolyzers and the advancement of renewable energy conversion technologies. Currently, IrO 2 is the only catalyst with high stability and activity, but a high cost. Further optimization of the catalyst is limited by the lack of understanding of catalytic behaviors at the acid‐IrO 2 interface. Here, in strong interaction with the experiment, we develop an explicit model based on grand‐canonical density function theory (GC‐DFT) calculations to describe acidic OER over IrO 2 . Compared to the explicit models reported previously, hydronium cations (H 3 O + ) are introduced at the electrochemical interface in the current model. As a result, a variation in stable IrO 2 surface configuration under the OER operating condition from previously proposed complete *O‐coverage to a mixture coverage of *OH and *O is revealed, which is well supported by in situ Raman measurements. In addition, the accuracy of predicted overpotential is increased in comparison with the experimentally measured. More importantly, an alteration of the potential limiting step from previously identified *O→*OOH to *OH→*O is observed, which opens new opportunities to advance the IrO 2 ‐based catalysts for acidic OER.

Mou, Tianyou↗
DOE OSTI2022

Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules

Abstract Diffusion quantum Monte Carlo (DMC) provides a powerful approach for obtaining the ground state energy and wave function of molecules, ions, and molecular clusters. The approach is uniquely well suited for studies of fluxional molecules, which undergo large amplitude vibrational motions even in their ground state. In contrast to the electronic structure problem, where the wave function must be antisymmetric with respect to exchange of any pair of electrons, the wave function for the ground vibrational state is nodeless. This greatly simplifies the application of DMC for vibrational problems. Because there is not a single potential function that can be used to describe the intramolecular and intermolecular interactions in all molecular systems, most methods that are used to describe nuclear quantum effects rely on a carefully chosen zero‐order description of the molecular vibrations. In contrast, DMC calculations can be performed in Cartesian coordinates, making the DMC algorithm easily transferable between different chemical systems. In this contribution, the theory that underlies DMC will be discussed along with important considerations for performing DMC calculations. Extensions for evaluating vibrationally excited states and molecular properties are also discussed. Insights that can be obtained from DMC calculations are illustrated in the context of the protonated water clusters. This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Theoretical and Physical Chemistry > Spectroscopy

Chemistry↗
DOE OSTI2024

Flavor fragmentation function factorization

A definition of partonic jet flavor that is both theoretically well-defined and experimentally robust would have profound implications for measurements and predictions especially for heavy flavor applications. Recently, a definition of jet flavor was introduced as the net flavor flowing along the direction of the Winner-Take-All axis of a jet which is soft safe to all orders, but not collinear safe. Here, we exploit the lack of collinear safety and propose a factorization theorem of perturbative flavor fragmentation functions that resum collinear divergences and describe the evolution of flavor from the short distance of jet production to the long distance at which hadronization occurs. Collinear flavor evolution is governed by a small modification of the DGLAP equations. We present a detailed all-orders analysis and identify exact relations that must hold amongst the various anomalous dimensions by probability conservation and the existence of fixed points of the renormalization group flow. We explicitly validate the factorization theorem at one-loop order, and demonstrate its consistency at two loops in particular flavor channels. Starting at two-loops, constraints on phase space imposed by flavor measurements potentially allow for non-trivial soft contributions, but we demonstrate that they are scaleless and so explicitly vanish, ensuring that soft particles are summed inclusively and all divergences are exclusively collinear in nature. This factorization theorem opens the door to precision calculations with identified flavor in the infrared.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Bootstrapping two-loop Feynman integrals for planar $ \mathcal{N}=4 $ sYM

We derive analytic results for the symbol of certain two-loop Feynman integrals relevant for seven- and eight-point two-loop scattering amplitudes in planar $ \mathcal{N}=4 $ super-Yang-Mills theory. We use a bootstrap inspired strategy, combined with a set of second-order partial differential equations that provide powerful constraints on the symbol ansatz. When the complete symbol alphabet is not available, we adopt a hybrid approach. Instead of the full function, we bootstrap a certain discontinuity for which the alphabet is known. Then we write a one-fold dispersion integral to recover the complete result. At six and seven points, we find that the individual Feynman integrals live in the same space of functions as the amplitude, which is described by the 9- and 42-letter cluster alphabets respectively. Starting at eight points however, the symbol alphabet of the MHV amplitude is insufficient for individual integrals. In particular, some of the integrals require algebraic letters involving four-mass box square-root singularities. We point out that these algebraic letters are relevant at the amplitude level directly starting with N2MHV amplitudes even at one loop.

1/N Expansion↗
DOE OSTI2019

Observation of a new structure near 10.75 GeV in the energy dependence of the e + e – → Υ(nS)π + π – (n = 1, 2, 3) cross sections

We report a new measurement of the e + e – → Υ(nS)π + π – (n = 1, 2, 3) cross sections at energies from 10.52 to 11.02 GeV using data collected with the Belle detector at the KEKB asymmetric-energy e + e – collider. We observe a new structure in the energy dependence of the cross sections; if described by a Breit-Wigner function its mass and width are found to be M = (10752.7 ± 5.9$^{+0.7}_{–1.1}$) MeV/c 2 and Γ = (35.5$^{+17.6+3.9}_{–11.3–3.3}$) MeV, where the first error is statistical and the second is systematic. The global significance of the new structure including systematic uncertainty is 5.2 standard deviations. We also find evidence for the e + e – → Υ(1S)π + π – process at the energy 10.52 GeV, which is below the $B\overline{B}$ threshold.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Reevaluating uncertainties in $\overline{B}$→ X s γ decay

The rare decay $\overline{B}$→ X s γ is an important probe of physics beyond the standard model. The largest uncertainty on the total rate and the CP asymmetry arises from resolved photon contributions. These appear first at order 1/m b and are related to operators other than Q 7γ in the effective weak Hamiltonian. One of the three leading contributions, Q${q}\atop1$- Q 7γ , is described by a non-local function whose moments are related to HQET parameters. We use recent progress in our knowledge of these parameters to reevaluate the resolved photon contribution to $\overline{B}$→ X s γ total rate and CP asymmetry.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

A CFD Study Assisted with Experimental Confirmation for Liquid Shape Control of Electromagnetically Levitated Bulk Materials

Two types of optimized electromagnetic levitators were designed to achieve the free surface shape control of metallic melts as the combined results of the Lorentz force, sample gravity, and surface tension. The levitation behavior of bulk melts was investigated using computational fluid dynamics (CFD) modeling coupled with high-frequency electromagnetic field analysis and the arbitrary Lagrangian–Eulerian (ALE) method. The difference in the oscillation behavior between the solid and molten samples was explained by the damping of the electromagnetic induction and liquid viscosity. The motion of the mass center, melt shape, flow pattern, and Lorentz force in the levitated melt were determined within a wide excitation current range. With the increase in the applied current, the melt’s centroid position rose sharply in the area with low current but displayed a slow increase in the area with high current. Meanwhile, the stable shape of the bulk melt showed the typical transition from a long taper through a short taper and then into a rhombus. The internal flow pattern transformed from a simple double-loop structure to a complex configuration with three or four loops. The dependence of the deformation on the Bond number was analyzed in the two types of levitators. In addition, the stable shape and swing process of the bulk Al melt within the two types of electromagnetic levitation (EML) systems were quantitatively studied under protective inert gas conditions. The melt contour could be well described by the 10th Legendre polynomial function with a deviation of less than 0.5 pct.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Constitutive Behavior and Hot Workability of a Hot Isostatic Pressed Ti-22Al-25Nb Alloy during Hot Compression

A Ti-22Al-25Nb alloy was fabricated from prealloyed powders by hot isostatic pressing for 2 h at a temperature of 1050 °C and pressure of 100 MPa. The hot deformation behavior of the Ti-22Al-25Nb alloy was characterized by isothermal compression testing at deformation temperatures between 900 and 1060 °C and strain rates between 0.001 and 1 s{sup −1}. Based on the true stress–strain curves, a constitutive equation was constructed to describe the flow stress as a function of the strain rate and deformation temperature. Three-dimensional (3D) processing maps were developed based on dynamic material model theory using the stress flow data to identify the instability and optimization regions of the hot processing parameters. The results show that the flow stress decreases with increasing deformation temperature and decreasing strain rate, and the softening mechanisms are different under different deformation conditions. The apparent activation energies in the (α{sub 2} + β/B2 + O) and (α{sub 2} + B2) phase regions are calculated to be 865.177 and 590.661 kJ/mol, respectively, which suggests that the hot isostatic pressed (HIPed) Ti-22Al-25Nb alloy requires a high hot deformation activation energy. Combined with microstructural observations, the optimal processing domains are determined to be a temperature range of 1030-1060 °C and strain rate range of 0.01-0.1 s{sup −1} in the α{sub 2} + B2 phase region. Moreover, the results indicate that adiabatic shear bands and severe inhomogeneous deformation cause flow instability at lower temperatures (900-1005 °C) and higher strain rates (> 0.1 s{sup −1}).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Biocatalytic system for comparatively assessing the functional association of monolignol cytochrome P450 monooxygenases with their redox partners

Lignin is a complex heterogenous polymer derived from oxidative radical polymerization of three monolignols, i.e., p-coumaryl alcohol, coniferyl alcohol and sinapyl alcohol. These lignin monomeric precursors structurally differ in their methoxy groups of the benzene rings. In phenylpropanoid-monolignol biosynthetic pathway, the endoplasmic reticulum (ER)-resident cytochrome P450 monooxygenases, cinnamate 4-hydroxylase, coumaroyl ester 3´-hydroxylase and ferulate 5-hydroxylase, establish the key structural characteristics of monolignols. The catalysis of cytochrome P450 monooxygenase requires reducing power, which is supplied by the ER electron transfer chains, composed of cytochrome P450 oxidoreductase (CPR), cytochrome b5 reductase (CBR) and/or cytochrome b5 protein (CB5), from cofactor NADPH or NADH. While NADPH-dependent CPR serves as the typical electron donor for most P450 enzymes, in some cases, the CBR-CB5 or CPR-CB5 electron transfer system also transfers electrons to the terminal P450 enzymes. There are tremendous studies focusing on the discovery and characterization of cytochrome P450 monooxygenases. However, very limited attention has been paid to the versatility and the roles of electron transfer components in the P450 catalytic system. Due to the membrane-residence property of both P450 enzymes and electron transfer components, it is challenging to establish an effective experimental system to evaluate the functional association of P450s with their redox partners. This chapter describes a yeast cell biocatalytic system and the related experimental procedures for comparatively assessing the functional relationship of monolignol biosynthetic P450 enzymes and different redox partners in their catalysis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Process optimization of complex geometries using feed forward control for laser powder bed fusion additive manufacturing

Additive manufacturing (AM) enables the fabrication of complex designs that are difficult to create by other means. Metal parts manufactured by laser powder bed fusion (LPBF) can incorporate intricate design features and demonstrate desirable mechanical properties. However, printing a part that is qualified for its intended application often involves reprinting and discarding many parts to eliminate defects, improve dimensional accuracy, and increase repeatability. The process of iteratively converging on the appropriate build parameters increases the time and cost of creating functional LPBF manufactured parts. This work describes a fast, scalable method for part-scale process optimization of arbitrary geometries. Additionally, the computational approach uses feature extraction to identify scan vectors in need of parameter adaptation and applies results from simulation-based feed forward control models. This method provides a framework to quickly optimize complex parts through the targeted application of models with a range of fidelity and by automating the transfer of optimization strategies to new part designs. The computational approach and algorithmic framework are described, a software package is implemented, the method is applied to parts with complex features, and parts are printed on a customized open architecture LPBF machine.

3D printing↗
DOE OSTI2023

The neutron number probability distribution in coupled lumped assemblies

Here, the validity of the gamma distribution in describing the neutron number probability distribution function for both isolated and coupled multiplying assemblies when constrained to reproduce the true mean and variance is investigated in lumped geometry by numerical comparison with kinetic Monte Carlo simulations. The mean and variance are obtained from numerical solution of moment equations constructed from the relevant forward Master equation with assembly coupling coefficients obtained from a view factor method. Numerical results for a two-group, two coupled assemblies model, with static and dynamic reactivity insertion, show that except for subcritical assemblies, the gamma distribution well-approximates the number distribution. Differences in the fast and thermal neutron population shapes are explained in terms of effective source strengths due to downscatter and coupling.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗