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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Time evolution of coupled spin systems in a generalized Wigner representation

Phase-space representations as given by Wigner functions are a powerful tool for representing the quantum state and characterizing its time evolution in the case of infinite-dimensional quantum systems and have been widely used in quantum optics and beyond. Continuous phase spaces have also been studied for finite-dimensional quantum systems such as spin systems. However, much less is known for finite-dimensional, coupled systems, and we present a complete theory of Wigner functions for this case. In particular, we provide a self-contained Wigner formalism for describing and predicting the time evolution of coupled spins which lends itself to visualizing the high-dimensional structure of multi-partite quantum states. We completely treat the case of an arbitrary number of coupled spins 1∕2, thereby establishing the equation of motion using Wigner functions. The explicit form of the time evolution is then calculated for up to three spins 1∕2. The underlying physical principles of our Wigner representations for coupled spin systems are illustrated with multiple examples which are easily translatable to other experimental scenarios.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Protein Assembly by Design

Proteins are nature’s primary building blocks for the construction of sophisticated molecular machines and dynamic materials, ranging from protein complexes such as photosystem II and nitrogenase that drive biogeochemical cycles to cytoskeletal assemblies and muscle fibers for motion. Such natural systems have inspired extensive efforts in the rational design of artificial protein assemblies in the last two decades. As molecular building blocks, proteins are highly complex, in terms of both their three-dimensional structures and chemical compositions. To enable control over the self-assembly of such complex molecules, scientists have devised many creative strategies by combining tools and principles of experimental and computational biophysics, supramolecular chemistry, inorganic chemistry, materials science, and polymer chemistry, among others. Owing to these innovative strategies, what started as a purely structure-building exercise two decades ago has, in short order, led to artificial protein assemblies with unprecedented structures and functions and protein-based materials with unusual properties. Furthermore, our goal in this review is to give an overview of this exciting and highly interdisciplinary area of research, first outlining the design strategies and tools that have been devised for controlling protein self-assembly, then describing the diverse structures of artificial protein assemblies, and finally highlighting the emergent properties and functions of these assemblies.

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

Machine Learning for First Principles Calculations of Material Properties for Ferromagnetic Materials

The investigation of finite temperature properties using Monte-Carlo (MC) methods requires a large number of evaluations of the system’s Hamiltonian to sample the phase space needed to obtain physical observables as function of temperature. DFT calculations can provide accurate evaluations of the energies, but they are too computationally expensive for routine simulations. To circumvent this problem, machine-learning (ML) based surrogate models have been developed and implemented on high-performance computing (HPC) architectures. In this paper, we describe two ML methods (linear mixing model and HydraGNN) as surrogates for first principles density functional theory (DFT) calculations with classical MC simulations. These two surrogate models are used to learn the dependence of target physical properties from complex compositions and interactions of their constituents. We present the predictive performance of these two surrogate models with respect to their complexity while avoiding the danger of overfitting the model. An important aspect of our approach is the periodic retraining with newly generated first principles data based on the progressive exploration of the system’s phase space by the MC simulation. The numerical results show that HydraGNN model attains superior predictive performance compared to the linear mixing model for magnetic alloy materials.

Eisenbach, Markus↗
DOE OSTI2018

Validity of the distorted-wave impulse-approximation description of Ca 40 ( e , e ' p ) K 39 data using only ingredients from a nonlocal dispersive optical model

The nonlocal implementation of the dispersive optical model (DOM) provides all the ingredients for distorted-wave impulse-approximation (DWIA) calculations of the (e,e'p) reaction. It provides both the overlap function, including its normalization, and the outgoing proton distorted wave. This framework is applied to describe the knockout of a proton from the 0d3/2 and 1s1/2 orbitals in 40 Ca with fixed normalizations of 0.71 and 0.60, respectively. Data were obtained in parallel kinematics for three outgoing proton energies: 70, 100, and 135 MeV. Agreement with the data is as good as, or better than, previous descriptions employing local optical potentials and overlap functions from Woods-Saxon potentials—both with standard nonlocality corrections—whose normalization (spectroscopic factor) and radius were fitted to the data. The present analysis suggests that slightly larger spectroscopic factors are obtained when nonlocal optical potentials are employed than those generated with local potentials. The results further suggest that the chosen kinematical window around 100 MeV proton energy provides the best and cleanest method to employ the DWIA for the analysis of this reaction. The conclusion that substantial ground-state correlations cannot be ignored when describing a closed-shell atomic nucleus is therefore confirmed in detail. To reach these conclusions, it is essential to have a complete description of the nucleon single-particle propagator that accounts for all elastic nucleon-scattering observables in a wide energy domain up to 200 MeV. Lastly, the current nonlocal implementation of the DOM fulfills this requirement.

39 ≤ A ≤ 58↗
DOE OSTI2025

The algebraic structure of gravitational scrambling

We introduce a new algebraic framework to describe gravitational scrambling, including the semiclassical limit of any out-of-time-order correlation function that is built out of operator insertions separated by approximately the scrambling time. In two dimensions, the scrambling algebra, which we call a modular-twisted product, is defined in terms of two copies of the Leutheusser-Liu half-sided modular inclusion of von Neumann algebras; these describe early- and late-time operators respectively. In limits where the separation between insertions is taken to be either significantly greater or smaller than the scrambling time, the modular-twisted product reduces, respectively, to free- and tensor-product algebras that were previously studied in [arXiv:2209.10454]. In a sense, the modular-twisted product interpolates between these two products. Including the Hamiltonian in the scrambling algebra leads to a Type II$_\infty$ von Neumann algebra with finite renormalized entropies that interpolate between single-QES and multi-QES phases. We also describe how to generalize the modular-twisted product algebra to higher dimensions, including spatially localized boundary excitations.

FOS: Physical sciences↗
DOE OSTI2015

Unified Bohm criterion

Recent decades have seen research into the conditions necessary for the formation of the monotonic potential shape in the sheath, appearing at the plasma boundaries like walls, in fluid, and kinetic approximations separately. Although either of these approaches yields a formulation commonly known as the much-acclaimed Bohm criterion (BC), the respective results involve essentially different physical quantities that describe the ion gas behavior. In the fluid approach, such a quantity is clearly identified as the ion directional velocity. In the kinetic approach, the ion behavior is formulated via a quantity (the squared inverse velocity averaged by the ion distribution function) without any clear physical significance, which is, moreover, impractical. In the present paper, we try to explain this difference by deriving a condition called here the Unified Bohm Criterion, which combines an advanced fluid model with an upgraded explicit kinetic formula in a new form of the BC. By introducing a generalized polytropic coefficient function, the unified BC can be interpreted in a form that holds, irrespective of whether the ions are described kinetically or in the fluid approximation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Application of a Chemical Index to Aerosol Mass Spectrometry: Delta Plots and Functional Group Distributions

A better understanding of the chemical properties of organic aerosol (OA) particles will improve our ability to characterize their sources and predict their lifetime. The high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) is widely used to measure OA in real time using thermal vaporization followed by electron ionization (EI). EI creates fragment ions that can be assigned to functional groups using delta analysis, a method of classifying mass spectra according to the presence of different chemically related ion series. In this study, we demonstrate the application of delta analysis to characterize molecular structures using a new visualization method. We also use delta analysis to quantify the functional group distribution with an average absolute error of ∼5–6% for individual standard molecules, comparable to the error observed for OA mixtures from biomass and coal combustion fit with Fourier transform infrared spectroscopy. Finally, we apply delta functional group analysis to AMS positive matrix factorization (PMF) factors across seven different field campaigns and find a similar composition across the more oxidized factors with about 55% acid and 26% alcohol groups. The analysis method described here can be applied to any HR-ToF-AMS data set to provide quantitative relative functional group distributions for OA mixtures.

aerosol↗
DOE OSTI2019

A Darcy‐Brinkman‐Biot Approach to Modeling the Hydrology and Mechanics of Porous Media Containing Macropores and Deformable Microporous Regions

Abstract The coupled hydrology and mechanics of soft porous materials (such as clays, hydrogels, membranes, and biofilms) is an important research area in several fields, including water and energy technologies as well as biomedical engineering. Well‐established models based on poromechanics theory exist for describing these coupled properties, but these models are not adapted to describe systems with more than one characteristic length scale, that is, systems that contain both macropores and micropores. In this paper, we expand upon the well‐known Darcy‐Brinkman formulation of fluid flow in two‐scale porous media to develop a “Darcy‐Brinkman‐Biot” formulation: a general coupled system of equations that approximates the Navier‐Stokes equations in fluid‐filled macropores and resembles the equations for poroelasticity in microporous regions. We parameterized and validated our model for systems that contain either plastic (swelling clay) or elastic microporous regions. In particular, we used our model to predict the permeability of an idealized siliciclastic sedimentary rock as a function of pore water salinity and clay content. Predicted permeability values are well described by a single parametric relation between permeability and clay volume fraction that agrees with existing experimental data sets. Our novel formulation captures the coupled hydro‐chemo‐mechanical properties of sedimentary rocks and other deformable porous media in a manner that can be readily implemented within the framework of Digital Rock Physics.

Carrillo, Francisco J.↗
DOE OSTI2017

Evolution of Galaxy Luminosity and Stellar-Mass Functions since $z=1$ with the Dark Energy Survey Science Verification Data

We present the first study of the evolution of the galaxy luminosity and stellar-mass functions (GLF and GSMF) carried out by the Dark Energy Survey (DES). We describe the COMMODORE galaxy catalogue selected from Science Verification images. This catalogue is made of $\sim 4\times 10^{6}$ galaxies at $0<z\lesssim1.3$ over a sky area of $\sim155\ {\rm sq. \ deg}$ with ${\it i}$-band limiting magnitude ${\it i}=23\ {\rm mag}$. Such characteristics are unprecedented for galaxy catalogues and they enable us to study the evolution of GLF and GSMF at $0<z<1$ homogeneously with the same statistically-rich data-set and free of cosmic variance effects. The aim of this study is twofold: i) we want to test our method based on the use of photometric-redshift probability density functions against literature results obtained with spectroscopic redshifts; ii) we want to shed light on the way galaxies build up their masses over cosmic time. We find that both the ${\it i}$-band galaxy luminosity and stellar mass functions are characterised by a double-Schechter shape at $z<0.2$. Both functions agree well with those based on spectroscopic redshifts. The DES GSMF agrees especially with those measured for the GAlaxy Mass Assembly and the PRism MUlti-object Survey out to $z\sim1$. At $0.2<z<1$, we find the ${\it i}$-band luminosity and stellar-mass densities respectively to be constant ($\rho_{\rm L}\propto (1+z)^{-0.12\pm0.11}$) and decreasing ($\rho_{\rm Mstar}\propto (1+z)^{-0.5\pm0.1}$) with $z$. This indicates that, while at higher redshift galaxies have less stellar mass, their luminosities do not change substantially because of their younger and brighter stellar populations. Finally, we also find evidence for a top-down mass-dependent evolution of the GSMF.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Pion structure function from leading neutron electroproduction and SU(2) flavor asymmetry

In this paper, we examine the efficacy of pion exchange models to simultaneously describe leading neutron electroproduction at HERA and the $\bar{d}-\bar{u}$ flavor asymmetry in the proton. A detailed $\chi^2$ analysis of the ZEUS and H1 cross sections, when combined with constraints on the pion flux from Drell-Yan data, allows regions of applicability of one-pion exchange to be delineated. The analysis disfavors several models of the pion flux used in the literature, and yields an improved extraction of the pion structure function and its uncertainties at parton momentum fractions in the pion of $4 \times 10^{-4} \lesssim x_\pi \lesssim 0.05$ at a scale of $Q^2$=10 GeV$^2$. Also, we provide estimates for leading proton structure functions in upcoming tagged deep-inelastic scattering experiments on the deuteron with forward protons, based on the fit results, at Jefferson Lab.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 4a Raw Data

Calculated formation energy of (0001 ̅) c-plane GaN surfaces. The density-functional theory (DFT) calculations were performed with the generalized gradient approximation, using the plane-wave pseudopotential quantum-ESPRESSO package. Ultrasoft pseudopotentials were used to describe the interaction between valence electrons and ionic cores, where Ga 3d electrons were explicitly treated as valence electrons. The wave functions and electronic density were expanded in a plane-wave basis set truncated at a cutoff energy of 30 Ry and 240 Ry, respectively. The surface was modeled using a repeated slab geometry using a (2×2) unit cell with a thickness of seven GaN bilayers, where the Ga-terminated bottom side was passivated by pseudo-hydrogen with charge of 1.25e. In addition, the (1010) surface was modeled using 8 GaN atomic layers with a lateral dimension of 9.57 Å x 10.38 Å. A vacuum width of at least 15.0 Å was introduced between consecutive slabs, and a k-point mesh of 5x5x1 and 2x2x1 was used to sample the surface Brillouin zone for the polar and non-polar surfaces, respectively. Calculated formation energy of (0001 ̅) c-plane GaN surfaces with different oxygen configuration within the anion and cation-rich limits: ideal GaN surfaces of c-plane and m-plane; configurations with 100% replacement of nitrogen by oxygen on the surface c-plane and m-plane; 100% replacement of nitrogen by oxygen in the subsurface bilayer c-plane and m-plane; and configurations with 50% replacement of nitrogen of the surface and subsurface bilayers by oxygens c-plane and m-plane. In both cases, the ideal surface is chosen as the reference.

photocathode↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 4b Raw Data

Calculated formation energy of (1010 ̅) m-plane GaN surfaces. The density-functional theory (DFT) calculations were performed with the generalized gradient approximation, using the plane-wave pseudopotential quantum-ESPRESSO package. Ultrasoft pseudopotentials were used to describe the interaction between valence electrons and ionic cores, where Ga 3d electrons were explicitly treated as valence electrons. The wave functions and electronic density were expanded in a plane-wave basis set truncated at a cutoff energy of 30 Ry and 240 Ry, respectively. The surface was modeled using a repeated slab geometry using a (2×2) unit cell with a thickness of seven GaN bilayers, where the Ga-terminated bottom side was passivated by pseudo-hydrogen with charge of 1.25e. In addition, the (1010) surface was modeled using 8 GaN atomic layers with a lateral dimension of 9.57 Å x 10.38 Å. A vacuum width of at least 15.0 Å was introduced between consecutive slabs, and a k-point mesh of 5x5x1 and 2x2x1 was used to sample the surface Brillouin zone for the polar and non-polar surfaces, respectively. Calculated formation energy of (1010 ̅) m-plane GaN surfaces with different oxygen configuration within the anion and cation-rich limits: ideal GaN surfaces of c-plane and m-plane; configurations with 100% replacement of nitrogen by oxygen on the surface c-plane and m-plane; 100% replacement of nitrogen by oxygen in the subsurface bilayer c-plane and m-plane; and configurations with 50% replacement of nitrogen of the surface and subsurface bilayers by oxygens c-plane and m-plane. In both cases, the ideal surface is chosen as the reference.

photocathode↗
DOE OSTI2016

Nonradiative lifetime extraction using power-dependent relative photoluminescence of III-V semiconductor double-heterostructures

A power-dependent relative photoluminescence measurement method is developed for double-heterostructures composed of III-V semiconductors. Analyzing the data yields insight into the radiative efficiency of the absorbing layer as a function of laser intensity. Four GaAs samples of different thicknesses are characterized, and the measured data are corrected for dependencies of carrier concentration and photon recycling. This correction procedure is described and discussed in detail in order to determine the material's Shockley-Read-Hall lifetime as a function of excitation intensity. The procedure assumes 100% internal radiative efficiency under the highest injection conditions, and we show this leads to less than 0.5% uncertainty. The resulting GaAs material demonstrates a 5.7 ± 0.5 ns nonradiative lifetime across all samples of similar doping (2–3 × 10{sup 17 }cm{sup −3}) for an injected excess carrier concentration below 4 × 10{sup 12 }cm{sup −3}. This increases considerably up to longer than 1 μs under high injection levels due to a trap saturation effect. The method is also shown to give insight into bulk and interface recombination.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Liquid Organic Battery Development: Cooperative Research and Development Final Report, CRADA Number CRD-14-540

Battery electric vehicles (BEV) have the potential to significantly reduce consumption of gasoline and emission of greenhouse gases. However, the commercial success of mass-market, long-range BEVs requires battery technology with a challenging combination of technical metrics -- specific energy, safety, fast recharge capability, cycle life, and cost. The NREL team proposes a robust, liquid-phase battery design utilizing a high-energy organic redox couple capable of decoupling these metrics via electrode exchange to provide the necessary combination of performance characteristics. The overall objective of this project is to demonstrate a functioning prototype and determine its ability to meet RANGE performance targets in large-scale production. Three main tasks described below will work towards this goal with the individual objectives of (1) identifying a robust, high-performance redox couple-solvent-additive combination, (2) designing and demonstrating a functional cell, and (3) analyzing the concept's potential performance and cost in future mass-production scenarios.

25 ENERGY STORAGE↗
DOE OSTI2024

First Measurement of the Isospin-Dependence of Nuclear Structure Functions at 12 GeV Jefferson Lab

The structure functions of protons and neutrons provide crucial insight into how the strong nuclear force, as described by Quantum Chromodynamics (QCD), manifests at everyday energies, allowing us to better understand precisely how quarks and gluons interact to form the basic building blocks of almost all visible mass in our universe. Despite more than 40 years of experimental and theoretical effort, the EMC effect – the observation that nuclear structure functions appear to be modified from those of free nucleons – is still not fully understood. One open question that remains is whether or not the modification of quark distributions is the same for all quark flavors. Determining the flavor (isospin) dependence of the EMC effect, which is predicted by several models, is essential for coming to a complete understanding of how QCD manifests in nuclei. To this end, inclusive electron Deep Inelastic Scattering (DIS) from nuclei with approximately constant atomic mass number A and variable proton-to-neutron ratio N/Z was measured in Jefferson Lab experiment E12-10-008 to look for isospin-dependent modification of nuclear structure functions. The preliminary EMC ratios presented here cover a kinematic range of 2.8 < Q2 < 8.1 GeV2 and 0.18 < xBj < 1.0. The size of the EMC effect in these nuclei is extracted by calculating the slope of the EMC ratio as a function of Bjorken x (xBj ) over the ranges 0.3 < xBj < 0.6 and 0.3 < xBj < 0.7; these slopes then are compared with existing world data. Our preliminary results do not appear to indicate significant isospin-dependence of the EMC effect, though a more careful study is needed once all results are confirmed.

Cotton, Cameron William [Univ. of Virginia, Charlo↗
DOE OSTI2021

Nonequilibrium information entropy approach to ternary fission of actinides

Ternary fission of actinides probes the state of the nucleus at scission. Light clusters are produced in space and time very close to the scission point. Within the nonequilibrium statistical operator method, a generalized Gibbs distribution is constructed from the information given by the observed yields of isotopes. Using this relevant statistical operator, yields are calculated taking excited states and continuum correlations into account, in accordance with the virial expansion of the equation of state. Furthermore, clusters with mass number A≤10 are well described using the nonequilibrium generalizations of temperature and chemical potentials. Improving the virial expansion, in-medium effects may become of importance in determining the contribution of weakly bound states and continuum correlations to the intrinsic partition function. Yields of larger clusters, which fail to reach this quasiequilibrium form of the relevant distribution, are described by nucleation kinetics, and a saddle-to-scission relaxation time of about 7000 fm/c is inferred. Light-charged particle emission, described by reaction kinetics and virial expansions, may therefore be regarded as a very important tool to probe the nonequilibrium time evolution of actinide nuclei during fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Predicting the potentials, solubilities and stabilities of metal-acetylacetonates for non-aqueous redox flow batteries using density functional theory calculations

New active materials are needed to improve the performance and reduce the cost of non-aqueous redox flow batteries (RFBs) for grid-scale energy storage applications. Efforts to develop better performing materials, which have largely been empirical, would benefit from a better understanding of relationships between structural, electronic and RFB-relevant functional properties. This paper focuses on metal-acetylacetonates, a class of metal coordination complexes that has shown promise for use in RFBs, and describes correlations between their experimentally measured standard potentials, solubilities, and stabilities (cycle lifes), and selected chemical, structural and electronic properties determined from Density Functional Theory (DFT) calculations. The training set consisted of 16 complexes including 5 different metals and 11 different substituents on the acetylacetonate ligand. Standard potentials for those compounds were calculated and are in good agreement with experimentally measured results. A predictive equation based on the solvation energies and dipole moments, two easily computed properties, reasonably modeled the experimentally determined solubilities. Importantly, we were able to identify a descriptor for the stability of acetylacetonates. The experimentally determined stability, quantified as the cycle life to a given degree of degradation, correlated with the percentage of the highest occupied (HOMO) or lowest unoccupied molecular orbital (LUMO) on the metal of the complex. This percentage is influenced by the degree of ligand innocence (irreducibility), and complexes with the most innocent ligands yielded the most stable redox reactions. To this end, VO(acetylacetonate)(2) and Fe(acetylacetonate)(3), with nearly 80% of the HOMO and LUMO on the metal, possessed the most stable oxidation and reduction half-reactions, respectively. The structure-function relationships and correlations presented in this paper could be used to predict new, highly soluble and stable complexes for RFB applications.

Kucharyson, J. F.↗