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At least 1,243 records · Page 69

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DOE OSTI2020

Ab initio calculations of the rate of carrier trapping and release at dopant sites in NaI: Tl beyond the harmonic approximation

We present ab initio calculations of electron capture and release coefficients as a function of temperature for Tl dopants in the widely used scintillator NaI, which is a soft ionic crystal. The modelled capture and release events occur by transitions mediated by multiple phonon absorption and emission between states with significantly different local geometries around the trapping site. We demonstrate that such transitions are not well-described by the normal harmonic approximation to the nuclear dynamics. We avoid the harmonic approximation by numerically solving the vibrational Schrödinger equation for the motion along/of a single effective phonon coordinate. The localized trapped state is not correctly described by semilocal density functionals, so we employ a hybrid functional tuned to reproduce the band gap and lattice constant of the host material. Our calculations, which combine plane-wave and cluster electronic structure methods in a novel way, are in reasonable agreement with available experimental data for detrapping and predict an unusual temperature dependence for trapping rates.

Prange, Micah P.↗

DOE OSTI2018

Describing strong correlation with fractional-spin correction in density functional theory

Significance The static correlation error inherent in commonly used density functional approximations (DFAs) has seriously hindered the application of density functional theory (DFT) to strongly correlated systems. Here, an effective fractional-spin correction against the important issue of static/strong correlation in DFT is developed. With this, the flat-plane behavior of various DFAs is largely restored, and the potential energy curves of dissociation of ionic species, single bonds, and multiple bonds are properly described, which demonstrates great improvement in the treatment of strong correlation. This work should have a significant impact on the development and application of DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Electrostatic fluctuations in collisional plasmas

Here, we present a theory of electrostatic fluctuations in two-component plasmas where electrons and ions are described by Maxwellian distribution functions at unequal temperatures. Based on the exact solution of the Landau kinetic equation, that includes electron-electron, electron-ion, and ion-ion collision integrals, the dynamic form factor, S( → k,ω), is derived for weakly coupled plasmas. The collective plasma responses at ion-acoustic, Langmuir, and entropy mode resonances are described for arbitrary wave numbers and frequencies in the entire range of plasma collisionality. The collisionless limit of S( → k,ω) and the strong-collision result based on the fluctuation-dissipation theorem and classical transport at T e = T i are recovered and discussed. Results of several Thomson scattering experiments in the broad range of plasma parameters are described and discussed by means of our theory for S( → k,ω).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Numerical Study on the Validity of the Taylor Hypothesis in Space Plasmas

In situ heliospheric measurements allow us to resolve fluctuations as a function of frequency. A crucial point is to describe the power spectral density as a function of the wavenumber, in order to understand the energy cascade through the scales in terms of plasma turbulence theories. The most favorable situation occurs when the average wind speed is much higher than the phase speed of the plasma modes, equivalent to the fact that the fluctuations’ dynamical times are much longer than their typical crossing period through the spacecraft (frozen-in Taylor approximation). Using driven compressible Hall-magneothydrodynamics simulations, in which an “imaginary” spacecraft flies across a time-evolving turbulence, here we explore the limitations of the frozen-in assumption. We find that the Taylor hypothesis is robust down to sub-proton scales, especially for flows with mean velocities typical of the fast solar wind. For slow mean flows (i.e., speeds of the order of the Alfvèn speed) power spectra are subject to an amplitude shift throughout the scales. At small scales, when dispersive decorrelation mechanisms become significant, the frozen-in assumption is generally violated, in particular for k -vectors almost parallel to the average magnetic field. A discussion in terms of the spacetime autocorrelation function is proposed. These results might be relevant for the interpretation of the observations, in particular for existing and future space missions devoted to very high-resolution measurements.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1986

Spline-based distributed system identification with application to large space antennas

A parameter and state estimation technique for distributed models is demonstrated through the solution of a problem generic to large space antenna system identification. Assuming the position of the reflective surface of the maypole (hoop/column) antenna to be approximated by the static two-dimensional, stretched-membrane partial differential equation with variable-stiffness coefficient functions, a spline-based approximation procedure is described that estimates the shape and stiffness functions from data set observations. For given stiffness functions, the Galerkin projection with linear spline-based functions is applied to project the distributed problem onto a finite-dimensional subspace wherein algebraic equations exist for determining a static shape (state) prediction. The stiffness functions are then parameterized by cubic splines and the parameters estimated by an output error technique. Numerical results are presented for data descriptive of a 100-m-diameter maypole antenna.

Banks, H. T.↗

DOE OSTI2017

New Possibilities of Probe Detection of Anisotropic Charged-Particle Distribution Functions in an Arbitrary-Symmetry Plasma

We have analyzed the precision and systematic errors of the familiar method of a plane single-ended probe for measuring the anisotropic distribution functions for electrons and ions in plasma. Analytic relations that connect the plasma parameters and the required number of terms in a series are obtained under the conditions when anisotropy is due to the presence of an electric field in the plasma. It has been shown that ten terms of the series are usually sufficient to adequately describe the ion distribution function, except for the case of strong fields. For strongly anisotropic charged particle distribution functions, the spline interpolation technique for experimental data is proposed and tested, which substantially reduces the systematic error for a preset number of terms in the series. It has been shown for abundant actual plasma objects with the mirror symmetry that the number of required orientations of a plane probe for the experimental distribution function can be reduced by half compared to the most general case of the absence of any symmetry for a fixed number of terms in the Legendre series, while for the same number of orientations, the number of terms in the series, which are determined from these measurements, doubled accordingly.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Accelerated data-driven materials science with the Materials Project

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

Horton, Matthew K↗

DOE OSTI2017

Biochemical Characterization of WbkC, an N -Formyltransferase from Brucella melitensis

It has become increasingly apparent within the last several years that unusual N -formylated sugars are often found on the O-antigens of such Gram negative pathogenic organisms as Francisella tularensis , Campylobacter jejuni , and Providencia alcalifaciens , among others. Indeed, in some species of Brucella , for example, the O-antigen contains 1,2-linked 4-formamido-4,6-dideoxy-α- D -mannosyl groups. These sugars, often referred to as N -formylperosamine, are synthesized in pathways initiating with GDP-mannose. One of the enzymes required for the production of N -formylperosamine, namely, WbkC, was first identified in 2000 and was suggested to function as an N -formyltransferase. Its biochemical activity was never experimentally verified, however. Here we describe a combined structural and functional investigation of WbkC from Brucella melitensis . Specifically, four high resolution X-ray structures of WbkC were determined in various complexes to address its active site architecture. Unexpectedly, the quaternary structure of WbkC was shown to be different from that previously observed for other sugar N -formyltransferases. Additionally, the structures revealed a second binding site for a GDP molecule distinct from that required for GDP-perosamine positioning. In keeping with this additional binding site, kinetic data with the wild type enzyme revealed complex patterns. Removal of GDP binding by mutating Phe 142 to an alanine residue resulted in an enzyme variant displaying normal Michaelis–Menten kinetics. These data suggest that this nucleotide binding pocket plays a role in enzyme regulation. Finally, by using an alternative substrate, we demonstrate that WbkC can be utilized to produce a trideoxysugar not found in nature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Responses in large-scale structure

We introduce a rigorous definition of general power-spectrum responses as resummed vertices with two hard and n soft momenta in cosmological perturbation theory. These responses measure the impact of long-wavelength perturbations on the local small-scale power spectrum. The kinematic structure of the responses (i.e., their angular dependence) can be decomposed unambiguously through a ''bias'' expansion of the local power spectrum, with a fixed number of physical response coefficients , which are only a function of the hard wavenumber k . Further, the responses up to n -th order completely describe the ( n +2)-point function in the squeezed limit, i.e. with two hard and n soft modes, which one can use to derive the response coefficients. This generalizes previous results, which relate the angle-averaged squeezed limit to isotropic response coefficients. We derive the complete expression of first- and second-order responses at leading order in perturbation theory, and present extrapolations to nonlinear scales based on simulation measurements of the isotropic response coefficients. As an application, we use these results to predict the non-Gaussian part of the angle-averaged matter power spectrum covariance Cov{sup NG}{sub ℓ=0}( k {sub 1}, k {sub 2}), in the limit where one of the modes, say k {sub 2}, is much smaller than the other. Without any free parameters, our model results are in very good agreement with simulations for k {sub 2} ∼< 0.06 h Mpc{sup −1}, and for any k {sub 1} ∼> 2 k {sub 2}. The well-defined kinematic structure of the power spectrum response also permits a quick evaluation of the angular dependence of the covariance matrix. While we focus on the matter density field, the formalism presented here can be generalized to generic tracers such as galaxies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1977

DSN radio science system description and requirements

The data system created to collect the functions performed by the Deep Space Network in support of spacecraft radio science experiments is described. Some of the major functional requirements presently being considered for the system are delineated.

Mulhall, B. D. L.↗

NASA NTRS1984

Radiative transfer theory for active remote sensing of a layer of nonspherical particles

The radiative transfer theory is applied to calculate the scattering by a layer of randomly positioned and oriented nonspherical particles. The scattering amplitude functions of each individual particle are calculated with Waterman's T matrix method, which utilizes vector spherical wave functions for expansion of incident, scattered, and surface fields. The orientation of the particles is described by a probability density function of the Eulerian angles of rotation. A rotation matrix is used to relate the T matrix of the principal frame to that of the natural frame of the particle. The extinction matrix and phase matrix of the radiative transfer equations are expressed in terms of the T matrix elements. The extinction matrix for nonspherical particles is generally nondiagonal. There are only two attenuation rates in a specified direction of propagation. The radiative transfer equations are solved by an iterative method to first order in albedo. Numerical results are illustrated as functions of incidence angle and frequency with applications to active remote sensing.

Tsang, L.↗

NASA NTRS1976

Prediction and verification of creep behavior in metallic materials and components for the space shuttle thermal protection system

A method of analysis was developed for predicting permanent cyclic creep deflections in stiffened panel structures. This method uses creep equations based on cyclic tensile creep tests and a computer program to predict panel deflections as a function of mission cycle. Four materials were investigated - a titanium alloy (Ti-6Al-4V), a cobalt alloy (L605), and two nickel alloys (Rene'41 and TDNiCr). Steady-state and cyclic creep response data were obtained by testing tensile specimens fabricated from thin gage sheet (0.025 and 0.63 cm nominal). Steady-state and cyclic creep equations were developed which describe creep as a function of time, temperature and load. Tests were also performed on subsize (6.35 x 30.5 cm) rib and corrugation stiffened panels. These tests were used to correlate creep responses between elemental specimens and panels. The panel response was analyzed by use of a specially written computer program.

Davis, J. W.↗

NASA NTRS2004

An Analytical Calibration Approach for the Polarimetric Airborne C Band Radiometer

Passive microwave remote sensing is sensitive to the quantity and distribution of water in soil and vegetation. During summer 2000, the Microwave Geophysics Group a t the University of Michigan conducted the seventh Radiobrighness Energy Balance Experiment (REBEX-7) over a corn canopy in Michigan. Long time series of brightness temperatures, soil moisture and micrometeorology on the plot were taken. This paper addresses the calibration of the NASA GSFC polarimetric airborne C band microwave radiometer (ACMR) that participated in REBEX-7. These passive polarimeters are typically calibrated using an end-to-end approach based upon a standard artificial target or a well-known geophysical target. Analyzing the major internal functional subsystems offers a different perspective. The primary goal of this approach is to provide a transfer function that not only describes the system in its entire5 but also accounts for the contributions of each subsystem toward the final modified Stokes parameters. This approach does not assume that the radiometric system is linear as it does not take polarization isolation for granted, and it also serves as a realistic instrument simulator, a useful tool for future designs. The ACMR architecture can be partitioned into functional subsystems. The characteristics of each subsystem was extensively measured and the estimated parameters were imported into the overall dosed form system model. Inversion of the model yields a calibration for the modeled Stokes parameters with uncertainties of 0.2 K for the V and H polarizations and 2.4 K for the 3rd and 4th parameters. Application to the full Stokes parameters over a senescent cornfield is presented.

Pham, Hanh↗

DOE OSTI2021

The novel anti-CRISPR AcrIIA22 relieves DNA torsion in target plasmids and impairs SpyCas9 activity

To overcome CRISPR-Cas defense systems, many phages and mobile genetic elements (MGEs) encode CRISPR-Cas inhibitors called anti-CRISPRs (Acrs). Nearly all characterized Acrs directly bind Cas proteins to inactivate CRISPR immunity. Here, using functional metagenomic selection, we describe AcrIIA22, an unconventional Acr found in hypervariable genomic regions of clostridial bacteria and their prophages from human gut microbiomes. AcrIIA22 does not bind strongly to SpyCas9 but nonetheless potently inhibits its activity against plasmids. To gain insight into its mechanism, we obtained an X-ray crystal structure of AcrIIA22, which revealed homology to PC4-like nucleic acid–binding proteins. Based on mutational analyses and functional assays, we deduced that acrIIA22 encodes a DNA nickase that relieves torsional stress in supercoiled plasmids. This may render them less susceptible to SpyCas9, which uses free energy from negative supercoils to form stable R-loops. Modifying DNA topology may provide an additional route to CRISPR-Cas resistance in phages and MGEs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

A functional map of HIV-host interactions in primary human T cells

Human Immunodeficiency Virus (HIV) relies on host molecular machinery for replication. Systematic attempts to genetically or biochemically define these host factors have yielded hundreds of candidates, but few have been functionally validated in primary cells. Here, we target 426 genes previously implicated in the HIV lifecycle through protein interaction studies for CRISPR-Cas9-mediated knock-out in primary human CD4+ T cells in order to systematically assess their functional roles in HIV replication. We achieve efficient knockout (>50% of alleles) in 364 of the targeted genes and identify 86 candidate host factors that alter HIV infection. 47 of these factors validate by multiplex gene editing in independent donors, including 23 factors with restrictive activity. Both gene editing efficiencies and HIV-1 phenotypes are highly concordant among independent donors. Importantly, over half of these factors have not been previously described to play a functional role in HIV replication, providing numerous novel avenues for understanding HIV biology. These data further suggest that host-pathogen protein-protein interaction datasets offer an enriched source of candidates for functional host factor discovery and provide an improved understanding of the mechanics of HIV replication in primary T cells.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Renormalization group flow of the Aharonov–Bohm scattering amplitude

The Aharonov–Bohm elastic scattering with incident particles described by plane waves is revisited by using the phase-shifts method. The formal equivalence between the cylindrical Schrödinger equation and the one-dimensional Calogero problem allows us to show that up to two scattering phase-shifts modes in the cylindrical waves expansion must be renormalized. The renormalization procedure introduces new length scales giving rise to spontaneous breaking of the conformal symmetry. The knowledge of the exact beta function permits us to describe the renormalization group flows within the two-parametric family of renormalized Aharonov–Bohm scattering amplitudes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

N -Terminal Octylated Peptoid Hydrogels as 3D-Printable Cell Scaffolds and Proteolytically Robust Cargo Depots

Supramolecular hydrogels that mimic the extracellular matrix (ECM) represent promising materials for tissue engineering and drug delivery. However, conventional hydrogels formed via the self-assembly of natural or synthetic building blocks often face a trade-off between biological functionality and biochemical stability, limiting their utility in long-term or protease-rich environments. Peptoids, a class of peptide-inspired, sequence-defined polymers, offer a compelling alternative due to their exceptional proteolytic resistance and bioactivity. Despite this potential, the development of supramolecular peptoid hydrogels has been hindered by the absence of backbone hydrogen bond donors, which limits long-range ordering necessary for efficient hydrogel formation. This work describes a short peptoid functionalized at the N-terminus with an octyl chain that readily self-assembles into hydrogels. Hydrophobic interactions among pendant octyl groups promote directional peptoid packing into highly ordered nanosheets, which interconnect to form a porous hydrogel network. These hydrogels exhibit tunable viscoelasticity, shear-thinning, and self-healing properties, enabling their use as inks for extrusion-based 3D printing. They support NIH-3T3 fibroblast adhesion, spreading, and proliferation, maintaining greater than 95% cell viability over 4 days. Moreover, the hydrogels retain their macroscopic integrity under protease-rich conditions, enabling sustained cargo release and uniform cellular uptake. Together, this study demonstrates a class of supramolecular peptoid hydrogelators that integrate biocompatibility, 3D printability, and proteolytic stability, providing a versatile platform for ECMmimetic scaffolds in regenerative medicine and long-term therapeutic delivery.

cargo delivery↗

NASA NTRS2013

Implementation of a Goal-Based Systems Engineering Process Using the Systems Modeling Language (SysML)

Building upon the purpose, theoretical approach, and use of a Goal-Function Tree (GFT) being presented by Dr. Stephen B. Johnson, described in a related Infotech 2013 ISHM abstract titled "Goal-Function Tree Modeling for Systems Engineering and Fault Management", this paper will describe the core framework used to implement the GFTbased systems engineering process using the Systems Modeling Language (SysML). These two papers are ideally accepted and presented together in the same Infotech session. Statement of problem: SysML, as a tool, is currently not capable of implementing the theoretical approach described within the "Goal-Function Tree Modeling for Systems Engineering and Fault Management" paper cited above. More generally, SysML's current capabilities to model functional decompositions in the rigorous manner required in the GFT approach are limited. The GFT is a new Model-Based Systems Engineering (MBSE) approach to the development of goals and requirements, functions, and its linkage to design. As a growing standard for systems engineering, it is important to develop methods to implement GFT in SysML. Proposed Method of Solution: Many of the central concepts of the SysML language are needed to implement a GFT for large complex systems. In the implementation of those central concepts, the following will be described in detail: changes to the nominal SysML process, model view definitions and examples, diagram definitions and examples, and detailed SysML construct and stereotype definitions.

Patterson, Jonathan D.↗