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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Crystal structures of the F and pSLT plasmid TraJ N-terminal regions reveal similar homodimeric PAS folds with functional interchangeability

In the F-family of conjugative plasmids, TraJ is an essential transcriptional activator of the tra operon that encodes most of the proteins required for conjugation. Here we report for the first time the X-ray crystal structures of the TraJ N-terminal regions from the prototypic F plasmid (TraJF11-130) and from the Salmonella virulence plasmid pSLT (TraJpSLT 1-128). Both proteins form similar homodimeric Per-ARNT-Sim (PAS) fold structures. Mutational analysis reveals that the observed dimeric interface is critical for TraJF transcriptional activation, indicating that dimerization of TraJ is required for its in vivo function. An artificial ligand (oxidized dithiothreitol) occupies a cavity in the TraJF dimer interface, while a smaller cavity in corresponding region of the TraJpSLT structure lacks a ligand. Gas chromatography/mass spectrometry-electron ionization analysis of dithiothreitol-free TraJF suggests indole may be the natural TraJ ligand; however, disruption of the indole biosynthetic pathway does not affect TraJF function. Heterologous PAS domains from pSLT and R100 TraJ can functionally replace the TraJF PAS domain, suggesting that TraJ allelic specificity is mediated by the region C-terminal to the PAS domain.

Lu, Jun↗
DOE OSTI2015

Sequential Linker Installation: Precise Placement of Functional Groups in Multivariate Metal-Organic Frameworks

A unique strategy, sequential linker installation (SLI), has been developed to construct multivariate MOFs with functional groups precisely positioned. PCN-700, a Zr-MOF with eight-connected Zr6O4(OH)(8)(H2O)(4) clusters, has been judiciously designed; the Zr-6 clusters in this MOF are arranged in such a fashion that, by replacement of terminal OH-/H2O ligands, subsequent insertion of linear dicarboxylate linkers is achieved. We demonstrate that linkers with distinct lengths and functionalities can be sequentially installed into PCN-700. Single-crystal to single-crystal transformation is realized so that the positions of the subsequently installed linkers are pinpointed via single-crystal X-ray diffraction analyses. This methodology provides a powerful tool to construct multivariate MOFs with precisely positioned functionalities in the desired proximity, which would otherwise be difficult to achieve.

Yuan, S↗
DOE OSTI2019

Building in vitro transcriptional regulatory networks by successively integrating multiple functional circuit modules

The regulation of cellular dynamics and responses to stimuli by genetic regulatory networks suggests how in vitro chemical reaction networks might analogously direct the dynamics of synthetic materials or chemistries. A key step in developing genetic regulatory network analogues capable of this type of sophisticated regulation is the integration of multiple coordinated functions within a single network. In this study, we demonstrate how such functional integration can be achieved using in vitro transcriptional genelet circuits that emulate essential features of cellular genetic regulatory networks. By successively incorporating functional genelet modules into a bistable circuit, we construct an integrated regulatory network that dynamically changes its state in response to upstream stimuli and coordinates the timing of downstream signal expression. We use quantitative models to guide module integration and develop strategies to mitigate undesired interactions between network components that arise as the size of the network increases. This approach could enable the construction of in vitro networks capable of multifaceted chemical and material regulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Separated response functions in exclusive, forward π ± electroproduction on deuterium

Background: Measurements of forward exclusive meson production at different squared four-momenta of the exchanged virtual photon, Q 2 , and at different four-momentum transfer, t, can be used to probe QCD's transition from meson-nucleon degrees of freedom at long distances to quark-gluon degrees of freedom at short scales. Ratios of separated response functions in π⁻ and π⁺ electroproduction are particularly informative. Ratio for transverse photons may allow this transition to be more easily observed, while the ratio for longitudinal photons provides a crucial verification of the assumed pole dominance, needed for reliable extraction of the pion form factor from electroproduction data. Method: Data were acquired with 2.6-5.2 GeV electron beams and the HMS+SOS spectrometers in Jefferson Lab Hall C, at central Q 2 values of 0.6, 1.0, 1.6 GeV 2 at W=1.95 GeV, and Q 2 =2.45 GeV 2 at W=2.22 GeV. There was significant coverage in Φ And ϵ, which allowed separation of σ L,T,LT,TT . Results: σL shows a clear signature of the pion pole, with a sharp rise at small -t. In contrast, σ T is much flatter versus t. The longitudinal/transverse ratios evolve with Q 2 and t, and at the highest Q 2 =2.45 GeV 2 show a slight enhancement for π⁻ Production compared to π⁺. The π⁻/π⁺+ ratio for transverse photons exhibits only a small Q 2 -dependence, following a nearly universal curve with t, with a steep transition to a value of about 0.25, consistent with s-channel quark knockout. The σ TT /σ T ratio also drops rapidly with Q 2 , qualitatively consistent with s-channel helicity conservation. The π⁻/π⁺ ratio for longitudinal photons indicates a small isoscalar contamination at W=1.95 GeV, consistent with what was observed in our earlier determination of the pion form factor at these kinematics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Comparison of the electromagnetic responses of C 12 obtained from the Green's function Monte Carlo and spectral function approaches

Here, the electromagnetic responses of carbon obtained from the Green's function Monte Carlo and spectral function approaches using the same dynamical input are compared in the kinematical region corresponding to momentum transfer in the range 300–570 MeV. The results of our analysis, aimed at pinning down the limits of applicability of the approximations involved in the two schemes, indicate that the factorization ansatz underlying the spectral function formalism provides remarkably accurate results down to momentum transfer as low as 300 MeV. On the other hand, it appears that at 570 MeV relativistic corrections to the electromagnetic current not included in the Monte Carlo calculations may play a significant role in the transverse channel.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Hanbury-Brown–Twiss correlation functions and radii from event-by-event hydrodynamics

Hanbury-Brown–Twiss correlation functions and radii from event-by-event hydrodynamics (HoTCoffeeh) is a novel computational tool which determines Hanbury-Brown–Twiss (HBT) charged-pion ( π + ) correlation functions and radii for event-by-event hydrodynamics with fluctuating initial conditions in terms of Cooper–Frye integrals, including resonance-decay contributions. Here, we review the basic formalism for computing the HBT correlation functions and radii with resonance-decay contributions included and discuss our implementation of this formalism in the form of HoTCoffeeh. This tool may easily be integrated with other numerical packages [see, e.g., [ Comput. Phys. Commun. 199 , 61 (2016) ]] for the purpose of simulating the evolution of heavy-ion collisions and thereby extracting predictions for heavy-ion observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO 2 -bronze nanocrystals in Li-ion battery electrodes

Structural modelling of operando pair distribution function (PDF) data of complex functional materials can be highly challenging. To aid the understanding of complex operando PDF data, this article demonstrates a toolbox for PDF analysis. The tools include denoising using principal component analysis together with the structureMining , similarityMapping and nmfMapping apps available through the online service `PDF in the cloud' ( PDFitc , https://pdfitc.org/). The toolbox is used for both ex situ and operando PDF data for 3 nm TiO 2 -bronze nanocrystals, which function as the active electrode material in a Li-ion battery. The tools enable structural modelling of the ex situ and operando PDF data, revealing two pristine TiO 2 phases (bronze and anatase) and two lithiated Li x TiO 2 phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized.

Chemistry↗
DOE OSTI2019

Fire affects the taxonomic and functional composition of soil microbial communities, with cascading effects on grassland ecosystem functioning

Fire is a crucial event regulating the structure and functioning of many ecosystems. Yet few studies have focused on how fire affects taxonomic and functional diversities of soil microbial communities, along with changes in plant communities and soil carbon (C) and nitrogen (N) dynamics. Here, we analyze these effects in a grassland ecosystem 9 months after an experimental fire at the Jasper Ridge Global Change Experiment site in California, USA. Fire altered soil microbial communities considerably, with community assembly process analysis showing that environmental selection pressure was higher in burned sites. However, a small subset of highly connected taxa was able to withstand the disturbance. In addition, fire decreased the relative abundances of most functional genes associated with C degradation and N cycling, implicating a slowdown of microbial processes linked to soil C and N dynamics. In contrast, fire stimulated above- and belowground plant growth, likely enhancing plant-microbe competition for soil inorganic N, which was reduced by a factor of about 2. To synthesize those findings, we performed structural equation modeling, which showed that plants but not microbial communities were responsible for significantly higher soil respiration rates in burned sites. Together, our results demonstrate that fire 'reboots' the grassland ecosystem by differentially regulating plant and soil microbial communities, leading to significant changes in soil C and N dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

The Arabidopsis domain of unknown function 1218 (DUF1218) containing proteins, MODIFYING WALL LIGNIN-1 and 2 (At1g31720/MWL-1 and At4g19370/MWL-2) function redundantly to alter secondary cell wall lignin content

DUF1218 is a land plant-specific innovation and has previously been shown to be associated with cell wall biology, vasculature patterning and abiotic/biotic stress response. The Arabidopsis genome encodes 15 members, two of which (At1g31720 and At4g27435) are preferentially expressed in the secondary cell wall depositing inflorescence stems. To further our understanding of the roles of DUF1218-containing proteins in secondary cell wall biology, we functionally characterized At1g31720 (herein referred to as MODIFYING WALL LIGNIN -1 or MWL -1). Since related gene family members may contribute to functional redundancy, we also characterized At4g19370 ( MWL -2), the most closely related gene to MWL -1 in the protein family. Subcellular localization revealed that both Arabidopsis proteins are targeted to the cell periphery. The single T-DNA knockout lines, mwl -1 and mwl -2, and independent overexpression lines showed no significant differences in plant growth or changes in total lignin content relative to wild-type (WT) control plants. However, the double homozygous mutant, mwl -1/ mwl -2, had smaller rosettes with a significant decrease in rosette fresh weight and stem height relative to the WT control at four weeks and six weeks, respectively. Moreover, mwl -1/ mwl -2 showed a significant reduction in total lignin content (by ca. 11% relative to WT) and an increase in syringyl/guaiacyl (S/G) monomer ratio relative to the control plants. Lastly, our study has identified two additional members of the DUF1218 family in Arabidopsis as novel contributors to secondary cell wall biology, specifically lignin biosynthesis, and these proteins appear to function redundantly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Functional materials and devices by self-assembly

The field of self-assembly has moved far beyond early work, where the focus was primarily the resultant beautiful two- and three-dimensional structures, to a focus on forming materials and devices with important properties either otherwise not available, or only available at great cost. Over the last few years, materials with unprecedented electronic, photonic, energy-storage, and chemical separation functionalities were created with self-assembly, while at the same time, the ability to form even more complex structures in two and three dimensions has only continued to advance. Self-assembly crosscuts all areas of materials. Functional structures have now been realized in polymer, ceramic, metallic, and semiconducting systems, as well as composites containing multiple classes of materials. Finally, as the field of self-assembly continues to advance, the number of highly functional systems will only continue to grow and make increasingly greater impacts in both the consumer and industrial space.

Materials for Devices↗
NASA NTRS1987

Structural frequency functions for an impulsive, distributed forcing function

The response of a penetrator structure to a spatially distributed mechanical impulse with a magnitude approaching field test force levels (1-2 Mlb) were measured. The frequency response function calculated from the response to this unique forcing function is compared to frequency response functions calculated from response to point forces of about 2000 pounds. The results show that the strain gages installed on the penetrator case respond similiarly to a point, axial force and to a spatially distributed, axial force. This result suggests that the distributed axial force generated in a penetration event may be reconstructed as a point axial force when the penetrator behaves in linear manner.

Bateman, Vesta I.↗
NASA NTRS1990

Localized basis functions and other computational improvements in variational nonorthogonal basis function methods for quantum mechanical scattering problems involving chemical reactions

The Generalized Newton Variational Principle for 3D quantum mechanical reactive scattering is briefly reviewed. Then three techniques are described which improve the efficiency of the computations. First, the fact that the Hamiltonian is Hermitian is used to reduce the number of integrals computed, and then the properties of localized basis functions are exploited in order to eliminate redundant work in the integral evaluation. A new type of localized basis function with desirable properties is suggested. It is shown how partitioned matrices can be used with localized basis functions to reduce the amount of work required to handle the complex boundary conditions. The new techniques do not introduce any approximations into the calculations, so they may be used to obtain converged solutions of the Schroedinger equation.

Schwenke, David W.↗
NASA NTRS1993

Calculation of the nucleon structure function from the nucleon wave function

Harmonic oscillator wave functions have played an historically important role in our understanding of the structure of the nucleon, most notably by providing insight into the mass spectra of the low-lying states. High energy scattering experiments are known to give us a picture of the nucleon wave function at high-momentum transfer and in a frame in which the nucleon is traveling fast. A simple model that crosses the twin bridges of momentum scale and Lorentz frame that separate the pictures of the nucleon wave function provided by the deep inelastic scattering data and by the oscillator model is presented.

Hussar, Paul E.↗
NASA NTRS1992

Forcing function effects on unsteady aerodynamic gust response. I - Forcing functions

The paper investigates the fundamental gust modeling assumption on the basis of a series of experiments performed in the Purdue Annular Cascade Research Facility. The measured unsteady flow fields are compared to linear-theory gust requirements. The perforated plate forcing functions closely resemble linear-theory forcing functions, with the static pressure fluctuations small and the periodic velocity vectors parallel to the downstream mean-relative flow angle over the entire periodic cycle. The airfoil forcing functions exhibit characteristics far from linear-theory gusts, with the alignment of the velocity vectors and the static pressure fluctuation amplitudes dependent on the rotor-loading condition, rotor solidity, and the inlet mean-relative flow angle. It is shown that airfoil wakes, both compressor and turbine, cannot be modeled with the boundary conditions of current state-of-the-art linear unsteady aerodynamic theory.

Henderson, Gregory H.↗