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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Enzyme Complexes of Ptr4CL and PtrHCT Modulate Co-enzyme A Ligation of Hydroxycinnamic Acids for Monolignol Biosynthesis in Populus trichocarpa

Co-enzyme A (CoA) ligation of hydroxycinnamic acids by 4-coumaric acid:CoA ligase (4CL) is a critical step in the biosynthesis of monolignols. Perturbation of 4CL activity significantly impacts the lignin content of diverse plant species. In Populus trichocarpa, two well-studied xylem-specific Ptr4CLs (Ptr4CL3 and Ptr4CL5) catalyze the CoA ligation of 4-coumaric acid to 4-coumaroyl-CoA and caffeic acid to caffeoyl-CoA. Subsequently, two 4-hydroxycinnamoyl-CoA:shikimic acid hydroxycinnamoyl transferases (PtrHCT1 and PtrHCT6) mediate the conversion of 4-coumaroyl-CoA to caffeoyl-CoA. Here, we show that the CoA ligation of 4-coumaric and caffeic acids is modulated by Ptr4CL/PtrHCT protein complexes. Downregulation of PtrHCTs reduced Ptr4CL activities in the stem-differentiating xylem (SDX) of transgenic P. trichocarpa. The Ptr4CL/PtrHCT interactions were then validated in vivo using biomolecular fluorescence complementation (BiFC) and protein pull-down assays in P. trichocarpa SDX extracts. Enzyme activity assays using recombinant proteins of Ptr4CL and PtrHCT showed elevated CoA ligation activity for Ptr4CL when supplemented with PtrHCT. Numerical analyses based on an evolutionary computation of the CoA ligation activity estimated the stoichiometry of the protein complex to consist of one Ptr4CL and two PtrHCTs, which was experimentally confirmed by chemical cross-linking using SDX plant protein extracts and recombinant proteins. Based on these results, we propose that Ptr4CL/PtrHCT complexes modulate the metabolic flux of CoA ligation for monolignol biosynthesis during wood formation in P. trichocarpa.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

The electronic structure and mechanical and optical properties of five pyrophosphate crystals with very complex structures are studied by first principles density functional theory calculations. The results show the complex interplay of the minor differences in specific local structures and compositions can result in large differences in reactivity and interaction that are rare in other classes of inorganic crystals. These are discussed by dividing the pyrophosphate crystals into three structural units. H 2 P 2 O 7 is the most important and dominating unit in pyrophosphates. The other two are the influential cationic group with metals and water molecules. The strongest P-O bond in P 2 O 5 is the strongest bond for crystal cohesion, but O-H and N-H bonds also play an important part. Different type of bonding between O and H atoms such as O-H, hydrogen bonding, and bridging bonds are present. Metallic cations such as Mg, Zn, and Cu form octahedral bonding with O. The water molecule provides the unique H∙∙∙O bonds, and metallic elements can influence the structure and bonding to a certain extent. The two Cu-containing phosphates show the presence of narrow metallic bands near the valence band edge. All this complex bonding affects their physical properties, indicating that fundamental understanding remains an open question.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Electron-Deficient Ru(II) Complexes as Catalyst Precursors for Ethylene Hydrophenylation

Ruthenium(II) complexes with the general formula TpRu(L)(NCMe)Ph (Tp = hydrido(trispyrazolyl)borate, L = CO, PMe 3 , P(OCH 2 ) 3 CEt, P(pyr) 3 , P(OCH 2 ) 2 (O)CCH 3 ) have previously been shown to catalyze arene alkylation via Ru-mediated arene C–H activation including the conversion of benzene and ethylene to ethylbenzene. Previous studies have suggested that the catalytic performance of these TpRu(II) catalysts increases with reduced electron-density at the Ru center. Herein, three new structurally related Ru(II) complexes are synthesized, characterized, and studied for possible catalytic benzene ethylation. TpRu(NO)Ph 2 exhibited low stability due to the facile elimination of biphenyl. The Ru(II) complex (Tp Br3 )Ru(NCMe)(P(OCH 2 ) 3 CEt)Ph (Tp Br3 = hydridotris(3,4,5-tribromopyrazol-1-yl)borate) showed no catalytic activity for the conversion of benzene and ethylene to ethylbenzene, likely due to the steric bulk introduced by the bromine substituents. (Ttz)Ru(NCMe)(P(OCH 2 ) 3 CEt)Ph (Ttz = hydridotris(1,2,4-triazol-1-yl)borate) catalyzed approximately 150 turnover numbers (TONs) of ethylbenzene at 120 °C in the presence of Lewis acid additives. Here, we compare the activity and features of catalysis using (Ttz)Ru(NCMe)(P(OCH 2 ) 3 CEt)Ph to previously reported catalysis based on TpRu(L)(NCMe)Ph catalyst precursors.

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

Na-Montmorillonite Edge Structure and Surface Complexes: An Atomistic Perspective

The edges of montmorillonite (MMT) react strongly with metals and organic matter, but the atomic structure of the edge and its surface complexes are not unambiguous since the experimental isolation of the edge is challenging. In this study, we introduce an atomistic model of a Na MMT edge that is suitable for classical molecular dynamics (MD) simulations, in particular for the B edge, a representative edge surface of 2:1 phyllosilicates. Our model possesses the surface groups identified through density functional theory (DFT) geometry optimizations performed with variation in the structural charge deficit and Mg substitution sites. The edge structure of the classical MD simulations agreed well with previous DFT-based MD simulation results. Our MD simulations revealed an extensive H-bond network stabilizing the Na-MMT edge surface, which required an extensive simulation trajectory. Some Na counter ions formed inner-sphere complexes at two edge sites. The stronger edge site coincided with the exposed vacancy in the dioctahedral sheet; a weaker site was associated with the cleaved hexagonal cavity of the tetrahedral sheet. The six-coordinate Na complexes were not directly associated with the Mg edge site. Our simulations have demonstrated the heterogeneous surface structures, the distribution of edge surface groups, and the reactivity of the MMT edge.

58 GEOSCIENCES↗
DOE OSTI2021

Advanced Electron Microscopy of Nanophased Synthetic Polymers and Soft Complexes for Energy and Medicine Applications

After decades of developments, electron microscopy has become a powerful and irreplaceable tool in understanding the ionic, electrical, mechanical, chemical, and other functional performances of next-generation polymers and soft complexes. The recent progress in electron microscopy of nanostructured polymers and soft assemblies is important for applications in many different fields, including, but not limited to, mesoporous and nanoporous materials, absorbents, membranes, solid electrolytes, battery electrodes, ion- and electron-transporting materials, organic semiconductors, soft robotics, optoelectronic devices, biomass, soft magnetic materials, and pharmaceutical drug design. For synthetic polymers and soft complexes, there are four main characteristics that differentiate them from their inorganic or biomacromolecular counterparts in electron microscopy studies: (1) lower contrast, (2) abundance of light elements, (3) polydispersity or nanomorphological variations, and (4) large changes induced by electron beams. Since 2011, the Center for Nanophase Materials Sciences (CNMS) at Oak Ridge National Laboratory has been working with numerous facility users on nanostructured polymer composites, block copolymers, polymer brushes, conjugated molecules, organic–inorganic hybrid nanomaterials, organic–inorganic interfaces, organic crystals, and other soft complexes. This review crystalizes some of the essential challenges, successes, failures, and techniques during the process in the past ten years. It also presents some outlooks and future expectations on the basis of these works at the intersection of electron microscopy, soft matter, and artificial intelligence. Machine learning is expected to automate and facilitate image processing and information extraction of polymer and soft hybrid nanostructures in aspects such as dose-controlled imaging and structure analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Near-infrared Polarimetric Study of the N159/N160 Star-forming Complex in the Large Magellanic Cloud

We present near-infrared polarimetric results for the N159/N160 star-forming complex in the Large Magellanic Cloud with SIRPOL, the polarimeter of the Infrared Survey Facility. We separated foreground sources using their visual extinction derived from near-infrared photometric data. The 45 young stellar candidates and 2 high-excitation blobs were matched with our sources, and 12 of them showed high polarization that did not originate from the interstellar dust. We made a polarimetric catalog of 252, 277, and 89 sources at the J, H, and K {sub s} bands, respectively. Based on the ratios of the polarization degree between these bands, we verify that the origin of these polarized sources is the dichroic extinction from the interstellar dust aligned by the magnetic field and that the ratios follow a power-law dependence of P{sub λ} ∼ λ{sup −0.9}. The linear polarization vectors projected onto the Hα image of the complex turned out to follow the local magnetic field structure. The vector map overlaid on dust and gas emissions shows the close correlation between the magnetic field structure and surrounding interstellar medium. We suggest that the derived magnetic field structure supports the sequential formation scenario of the complex.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Implications of Abiotic Oxygen Buildup for Earth-like Complex Life

One of the chief paradoxes of molecular oxygen (O{sub 2}) is that it is an essential requirement for multicellular eukaryotes on Earth while simultaneously posing a threat to their survival via the formation of reactive oxygen species. In this paper, the constraints imposed by O{sub 2} on Earth-like complex life are invoked to explore whether worlds with abiotic O{sub 2} inventories can harbor such organisms. By taking the major O{sub 2} sources and sinks of Earth-like planets into account using a simple model, it is suggested that worlds that receive time-averaged X-ray and extreme ultraviolet fluxes that are ≳10 times higher than Earth might not be capable of hosting complex lifeforms because the photolysis of molecules such as water may lead to significant O{sub 2} buildup. Methods for testing this hypothesis by searching for anticorrelations between biosignatures and indicators of abiotic O{sub 2} atmospheres are described. In the event, however, that life successfully adapts to high-oxygen environments, these worlds could permit the evolution of large and complex organisms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Chemical Complexity in the Eu-enhanced Monometallic Globular NGC 5986

NGC 5986 is a poorly studied but relatively massive Galactic globular cluster that shares several physical and morphological characteristics with “iron-complex” clusters known to exhibit significant metallicity and heavy-element dispersions. In order to determine whether NGC 5986 joins the iron-complex cluster class, we investigated the chemical composition of 25 red giant branch and asymptotic giant branch cluster stars using high-resolution spectra obtained with the Magellan-M2FS instrument. Cluster membership was verified using a combination of radial velocity and [Fe/H] measurements, and we found the cluster to have a mean heliocentric radial velocity of +99.76 km s{sup −1} (σ = 7.44 km s{sup −1}). We derived a mean metallicity of [Fe/H] = −1.54 dex (σ = 0.08 dex), but the cluster’s small dispersion in [Fe/H] and low [La/Eu] abundance preclude it from being an iron-complex cluster. NGC 5986 has 〈[Eu/Fe]〉=+0.76 dex (σ = 0.08 dex), which is among the highest ratios detected in a Galactic cluster, but the small [Eu/Fe] dispersion is puzzling because such high values near [Fe/H] ∼ −1.5 are typically only found in dwarf galaxies exhibiting large [Eu/Fe] variations. NGC 5986 exhibits classical globular cluster characteristics, such as uniformly enhanced [α/Fe] ratios, a small dispersion in Fe-peak abundances, and (anti)correlated light-element variations. Similar to NGC 2808, we find evidence that NGC 5986 may host at least four to five populations with distinct light-element compositions, and the presence of a clear Mg–Al anticorrelation along with an Al–Si correlation suggests that the cluster gas experienced processing at temperatures ≳65–70 MK. However, the current data do not support burning temperatures exceeding ∼100 MK. We find some evidence that the first- and second-generation stars in NGC 5986 may be fully spatially mixed, which could indicate that the cluster has lost a significant fraction of its original mass.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Evaluation of single and multiple Doppler lidar techniques to measure complex flow during the XPIA field campaign

Abstract. Accurate three-dimensional information of wind flow fields can be an important tool in not only visualizing complex flow but also understanding the underlying physical processes and improving flow modeling. However, a thorough analysis of the measurement uncertainties is required to properly interpret results. The XPIA (eXperimental Planetary boundary layer Instrumentation Assessment) field campaign conducted at the Boulder Atmospheric Observatory (BAO) in Erie, CO, from 2 March to 31 May 2015 brought together a large suite of in situ and remote sensing measurement platforms to evaluate complex flow measurement strategies. In this paper, measurement uncertainties for different single and multi-Doppler strategies using simple scan geometries (conical, vertical plane and staring) are investigated. The tradeoffs (such as time–space resolution vs. spatial coverage) among the different measurement techniques are evaluated using co-located measurements made near the BAO tower. Sensitivity of the single-/multi-Doppler measurement uncertainties to averaging period are investigated using the sonic anemometers installed on the BAO tower as the standard reference. Finally, the radiometer measurements are used to partition the measurement periods as a function of atmospheric stability to determine their effect on measurement uncertainty. It was found that with an increase in spatial coverage and measurement complexity, the uncertainty in the wind measurement also increased. For multi-Doppler techniques, the increase in uncertainty for temporally uncoordinated measurements is possibly due to requiring additional assumptions of stationarity along with horizontal homogeneity and less representative line-of-sight velocity statistics. It was also found that wind speed measurement uncertainty was lower during stable conditions compared to unstable conditions.

17 WIND ENERGY↗
DOE OSTI2024

Simulation-based inference for parameter estimation of complex watershed simulators

High-resolution, spatially distributed process-based (PB) simulators are widely employed in the study of complex catchment processes and their responses to a changing climate. However, calibrating these PB simulators using observed data remains a significant challenge due to several persistent issues, including the following: (1) intractability stemming from the computational demands and complex responses of simulators, which renders infeasible calculation of the conditional probability of parameters and data, and (2) uncertainty stemming from the choice of simplified representations of complex natural hydrologic processes. Here, we demonstrate how simulation-based inference (SBI) can help address both of these challenges with respect to parameter estimation. SBI uses a learned mapping between the parameter space and observed data to estimate parameters for the generation of calibrated simulations. To demonstrate the potential of SBI in hydrologic modeling, we conduct a set of synthetic experiments to infer two common physical parameters – Manning's coefficient and hydraulic conductivity – using a representation of a snowmelt-dominated catchment in Colorado, USA. We introduce novel deep-learning (DL) components to the SBI approach, including an “emulator” as a surrogate for the PB simulator to rapidly explore parameter responses. We also employ a density-based neural network to represent the joint probability of parameters and data without strong assumptions about its functional form. While addressing intractability, we also show that, if the simulator does not represent the system under study well enough, SBI can yield unreliable parameter estimates. Approaches to adopting the SBI framework for cases in which multiple simulator(s) may be adequate are introduced using a performance-weighting approach. The synthetic experiments presented here test the performance of SBI, using the relationship between the surrogate and PB simulators as a proxy for the real case.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Insights into HIV-1 proviral transcription from integrative structure and dynamics of the Tat:AFF4:P-TEFb:TAR complex

HIV-1 Tat hijacks the human superelongation complex (SEC) to promote proviral transcription. Here we report the 5.9 Å structure of HIV-1 TAR in complex with HIV-1 Tat and human AFF4, CDK9, and CycT1. The TAR central loop contacts the CycT1 Tat-TAR recognition motif (TRM) and the second Tat Zn 2+ -binding loop. Hydrogen-deuterium exchange (HDX) shows that AFF4 helix 2 is stabilized in the TAR complex despite not touching the RNA, explaining how it enhances TAR binding to the SEC 50-fold. RNA SHAPE and SAXS data were used to help model the extended (Tat Arginine-Rich Motif) ARM, which enters the TAR major groove between the bulge and the central loop. The structure and functional assays collectively support an integrative structure and a bipartite binding model, wherein the TAR central loop engages the CycT1 TRM and compact core of Tat, while the TAR major groove interacts with the extended Tat ARM.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Structural organization of a major neuronal G protein regulator, the RGS7-Gβ5-R7BP complex

Signaling by the G-protein-coupled receptors (GPCRs) plays fundamental role in a vast number of essential physiological functions. Precise control of GPCR signaling requires action of regulators of G protein signaling (RGS) proteins that deactivate heterotrimeric G proteins. RGS proteins are elaborately regulated and comprise multiple domains and subunits, yet structural organization of these assemblies is poorly understood. Here, we report a crystal structure and dynamics analyses of the multisubunit complex of RGS7, a major regulator of neuronal signaling with key roles in controlling a number of drug target GPCRs and links to neuropsychiatric disease, metabolism, and cancer. The crystal structure in combination with molecular dynamics and mass spectrometry analyses reveals unique organizational features of the complex and long-range conformational changes imposed by its constituent subunits during allosteric modulation. Notably, several intermolecular interfaces in the complex work in synergy to provide coordinated modulation of this key GPCR regulator.

Patil, Dipak N.↗
NASA NTRS1972

A parametric study of the complexity of sequential decoders, volume 1

The complexity and performance of practical sequential decoders were studied. Upon comparing sequential decoders with Viterbi decoders, it was found that sequential decoders outperform Viterbi decoders at low data rates (19.2 to 76.8 kbps) for the same complexity. However, Viterbi decoders are less complex than sequential decoders at high data rates (9.1 Mbps) for the same performance.

Huth, G. K.↗
NASA NTRS1972

Fourier transform C-13 NMR analysis of some free and potassium-ion complexed antibiotics.

Fourier transforms of the noise-decoupled, natural abundance C-13 NMR free induction decays of the cyclic antibiotic valinomycin and its potassium-ion complex have been obtained at 25.2 MHz. Comparisons are made with C-13 NMR spectra taken at 22.6 MHz of the cyclic antibiotic nonactin and the synthetic polyether dicyclohexyl-18-crown-6 and their potassium complexes. The results obtained suggest that conformational rearrangements of the molecule as a whole can compete with direct interactions between carbons and the potassium ion in determining C-13 chemical shift differences between the free and complexed species.

Ohnishi, M.↗
NASA NTRS1972

Performance versus complexity of Viterbi and sequential decoding.

Performance versus complexity is compared for the Viterbi maximum likelihood decoder and the sequential decoder of convolutional codes for the additive white Gaussian noise memoryless channel. It is found that sequential decoders outperform Viterbi decoders at low data rates (less than 100 kbps) for the same complexity. However, Viterbi decoders are less complex than sequential decoders at high data rates (10 Mbps and greater) for the same performance.

Huth, G. K.↗
NASA NTRS1972

On the mapping associated with the complex representation of functions and processes.

The mapping between function spaces that is implied by the representation of a real 'bandpass' function by a complex 'low-pass' function is explicitly accepted. The discussion is extended to the representation of stationary random processes where the mapping is between spaces of random processes. This approach clarifies the nature of the complex representation, especially in the case of random processes and, in addition, derives the properties of the complex representation.-

Harger, R. O.↗
NASA NTRS1974

A new infrared complex and molecular cloud in Orion

A new complex of infrared sources about one minute across has been discovered in Orion. Associated with this cluster is an extended molecular cloud producing intense CO emission. Its measured infrared luminosity is less than 500 times the luminosity of the sun. The complex is hypothesized to be composed of pre-main-sequence sources. Several arguments suggest that these stars heat dust in the larger molecular cloud and thus cause the strong CO emission. The complex is not associated with a known visible or radio continuum feature, and searches over a 0.7 x 0.7-deg field show no other comparable unknown 2.2-micron sources.

Gatley, I.↗
NASA NTRS1975

Conductivities of the ionic complexes of two cyclic polyethers

The conductivities of the solid potassium thiocyanate complex of both dicyclohexyl-18-crown-6 and dibenzo-18-crown-6 were measured at 300K (27 C). Saturated aqueous potassium thiocyanate and graphite were used as ion-transporting and ion-blocking electrodes, respectively. The ionic conductivity predominated for both samples, but it was many orders of magnitude smaller than the value previously reported. The ionic conductivity of the dicyclohexyl complex (the better conductor) was 0.000003 ohm/cm. Crown complexes, in general, do not appear promising as potassium ion solid electrolytes contrary to claims in the patent literature.

Fielder, W. L.↗

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