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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

4-Hydroxy-tetrahydrodipicolinate reductase from Neisseria gonorrhoeae – structure and interactions with coenzymes and substrate analog

Highlights: • N. gonorrhoeae is an obligate human pathogen which is a leading cause of communicable diseases. • 4-Hydroxy-tetrahydrodipicolinate reductase from N. gonorrhoeae (NgDapB) is a new drug target, and its structure was determined. • ITC we have demonstrated and characterized binding of NADH, NADPH and an inhibitor (2,6-PDC) to NgDapB. • In the case of NgDapB, the ITC results suggest random sequential mechanism for substrate binding. • A large scale analysis of DapBs' sequences revealed that DapBs can be segregated into three distinct groups. Neisseria gonorrhoeae, an obligate human pathogen, is a leading cause of communicable diseases globally. Due to rapid development of drug resistance, the rate of successfully curing gonococcal infections is rapidly decreasing. Hence, research is being directed toward finding alternative drugs or drug targets to help eradicate these infections. 4-Hydroxy-tetrahydrodipicolinate reductase (DapB), an important enzyme in the meso-diaminopimelate pathway, is a promising target for the development of new antibiotics. This manuscript describes the first structure of DapB from N. gonorrhoeae determined at 1.85 Å. This enzyme uses NAD(P)H as cofactor. Details of the interactions of the enzyme with its cofactors and a substrate analog/inhibitor are discussed. A large scale bioinformatics analysis of DapBs' sequences is also described.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Analogous intruder behavior near Ni, Sn, and Pb isotopes

Near shell closures, the presence of unexpected states at low energies provides a critical test of our understanding of the atomic nucleus. New measurements for the N = 42 isotones $69\atop{27}$Co and $71\atop{29}$Cu, along with recent data and calculations in the Ni isotopes, establish a full set of complementary, deformed, intruder states astride the closed-shell 28 Ni isotopes. In addition, nuclei with a one-proton hole or one-proton particle adjacent to Z = 28 were populated in β-decay experiments and in multinucleon transfer reactions. A β-decaying isomer, with a 750(250)-ms half-life, has been identified in $69\atop{27}$Co 42 . It likely has low spin and accompanies the previously established 7/2 - state. Complementary data for the levels of isotonic $71\atop{29}$Cu 42 support the presence of a deformed, ΔJ = 1 band built on the proton intruder 7/2 - level at 981 keV. Finally, these data, together with recent studies of lower-mass Co and Cu isotopes and extensive work near 68 Ni , support the view that intruder states based on particle-hole excitations accompany all closed proton shells with Z ≥ 28 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Practical verification protocols for analog quantum simulators

Abstract Analog quantum simulation is expected to be a significant application of near-term quantum devices. Verification of these devices without comparison to known simulation results will be an important task as the system size grows beyond the regime that can be simulated classically. We introduce a set of experimentally-motivated verification protocols for analog quantum simulators, discussing their sensitivity to a variety of error sources and their scalability to larger system sizes. We demonstrate these protocols experimentally using a two-qubit trapped-ion analog quantum simulator and numerically using models of up to five qubits.

Physics↗
DOE OSTI2016

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

Here, we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We then introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type analogs. Furthermore, we perform a broad search for new linkers that satisfy the topological requirements of MOF-74 and consider the largest database of known chemical space for organic compounds, the PubChem database. Our in silico crystal assembly, when combined with dispersion-corrected density functional theory (DFT) calculations, is demonstrated to generate a hypothetical library of open-metal site containing MOF-74 analogs in the 1-D rod topology from which we can simulate the adsorption behavior of CO 2 . We conclude that these hypothetical structures have synthesizable potential through computational identification and experimental validation of a novel MOF-74 analog, Mg 2 (olsalazine).

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

Impact of Linearity and Write Noise of Analog Resistive Memory Devices in a Neural Algorithm Accelerator

Resistive memory (ReRAM) shows promise for use as an analog synapse element in energy-efficient neural network algorithm accelerators. A particularly important application is the training of neural networks, as this is the most computationally-intensive procedure in using a neural algorithm. However, training a network with analog ReRAM synapses can significantly reduce the accuracy at the algorithm level. In order to assess this degradation, analog properties of ReRAM devices were measured and hand-written digit recognition accuracy was modeled for the training using backpropagation. Bipolar filamentary devices utilizing three material systems were measured and compared: one oxygen vacancy system, Ta-TaO x , and two conducting metallization systems, Cu-SiO 2 , and Ag/chalcogenide. Analog properties and conductance ranges of the devices are optimized by measuring the response to varying voltage pulse characteristics. Key analog device properties which degrade the accuracy are update linearity and write noise. Write noise may improve as a function of device manufacturing maturity, but write nonlinearity appears relatively consistent among the different device material systems and is found to be the most significant factor affecting accuracy. As a result, this suggests that new materials and/or fundamentally different resistive switching mechanisms may be required to improve device linearity and achieve higher algorithm training accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Low Current and Analog Memristor with Ru as Mobile Species

The switching parameters and device performance of memristors are predominately determined by their mobile species and matrix materials. Devices with oxygen or oxygen vacancies as the mobile species usually exhibit a great retention but also need a relatively high switching current (e.g., >30 mu A), while devices with Ag or Cu as cation mobile species do not require a high switching current but usually show a poor retention. Here, Ru is studied as a new type of mobile species for memristors to achieve low switching current, fast speed, good reliability, scalability, and analog switching property simultaneously. An electrochemical metallization-like memristor with a stack of Pt/Ta2O5/Ru is developed. Migration of Ru ions is revealed by energy-dispersive X-ray spectroscopy mapping and in situ transmission electron microscopy within a sub-10 nm active device area before and after switching. The results open up a new avenue to engineer memristors for desired properties.

analog switching↗
DOE OSTI2015

Controllable Fabrication of Tungsten Oxide Nanoparticles Confined in Graphene-Analogous Boron Nitride as an Efficient Desulfurization Catalyst

Tungsten oxide nanoparticles (WOxNPs) are gaining increasing attention, but low stabiliity and poor dispersion of WOxNPs hinder their catalytic applications. Herein, WOxNPs were confined in graphene-analogous boron nitride (g-BN) by a one-step, in situ method at high temperature, which can enhance the interactions between WOxNPs and the support and control the sizes of WOxNPs in a range of about 4–5 nm. The as-prepared catalysts were applied in catalytic oxidation of aromatic sulfur compounds in which they showed high catalytic activity. A balance between the W loading and the size distribution of the WOxNPs could govern the catalytic activity. Furthermore, a synergistic effect between g-BN and WOxNPs also contributed to high catalytic activity. The reaction mechanism is discussed in detail and the catalytic scope was enlarged.

Wu, Peiwen↗
DOE OSTI2020

Pressure-Induced Spectroscopic Changes in a Californium 1D Material Are Twice as Large as Found in the Holmium Analog

Here, in this study, the synthesis, characterization, and pressure response of a 1D californium mellitate (mellitate = 1,2,3,4,5,6-benzenehexacarboxylate) coordination polymer, Cf 2 (mell)(H 2 O) 10 ·4H 2 O (Cf-1), are reported. The Cf–O lengths within the crystal structure are compared to its gadolinium (Gd-1) and holmium (Ho-1) analogs as well. These data show that the average Cf–O bond distance is slightly longer than the average Gd–O bond, consistent with trends in effective ionic radii. UV–vis-NIR absorption spectra as a function of pressure were collected using diamond-anvil techniques for both Cf-1 and Ho-1. These experiments show that the Cf(III) f → f transitions have a stronger dependence on pressure than that of the holmium analog. In the former case, the shift is nearly linear with applied pressure and averages 6.6 cm –1 /GPa, whereas in the latter, it is <3 cm –1 /GPa.

absorption spectroscopy↗
DOE OSTI2020

Molecular Insight into Fluorocarbon Adsorption in Pore Expanded Metal–Organic Framework Analogs

The rapid growth in the global energy demand for space cooling requires the development of more efficient environmental chillers for which adsorption-based cooling systems can be utilized. Here, in this contribution, we explore sorbents for chiller use via a pore-engineering concept to construct analogs of the 1-dimensional pore metal–organic framework MOF-74 by using elongated organic linkers and stereochemistry control. The prepared pore-engineered MOFs show remarkable equilibrium adsorption of the selected fluorocarbon refrigerant that is translated to a modeled adsorption-based refrigeration cycle. To probe molecular level interactions at the origin of these unique adsorption properties for this series of Ni-MOFs, we combined in situ synchrotron X-ray powder diffraction, neutron powder diffraction, X-ray absorption spectroscopy, calorimetry, Fourier transform infrared techniques, and molecular simulations. Our results reveal the coordination of fluorine (of CH2F in R134a) to the nickel(II) open metal centers at low pressures for each Ni-MOF analog and provide insight into the pore filling mechanism for the full range of the adsorption isotherms. The newly designed Ni-TPM demonstrates exceptional R134a adsorption uptake compared to its parent microporous Ni-MOF-74 due to larger engineered pore size/volume. The application of this adsorption performance toward established chiller conditions yields a working capacity increase for Ni-TPM of about 400% from that of Ni-MOF-74, which combined with kinetics directly correlates to both a higher coefficient of performance and a higher average cooling capacity generated in a modeled chiller.

Zheng, Jian↗
DOE OSTI2022

Modern analogs for understanding pollen-vegetation dynamics in a Mediterranean mosaic landscape (Balearic Islands, Western Mediterranean)

This paper presents the study of modern pollen analogs from the Balearic Islands. While similar studies have been largely applied to mainland areas, research focused on modern vegetation dynamics on Mediterranean islands remains very rare. In this research, we combine vegetation surveys, pollen analysis and multivariate statistics to understand landscape composition. The main objectives of are: (1) to examine pollen-vegetation relationships in relation to environmental and land-use variables; (2) to understand modern pollen representation in a mosaic landscape structure; and (3) to propose pollen indicators that characterize the primary vegetation types from the Balearic Islands to better interpret past pollen records in Mediterranean island environments. Pollen results and Redundancy Analysis (RDA) distinguish three major groups: (a) Holm oak and box formations; (b) maquis and garrigues; and (c) anthropogenic and open habitats. Landscape form, mean decadal rainfall, mean decadal temperature, fire activity, trampling, slope percentage, wet/flooded soil, saline soil, distance to agropastoral cells, gHM index, domestic herbivory presence, agropastoral use, and soil type are the major variables explaining modern pollen assemblage variation in our research. Poaceae undiff., Plantago sp., Apiaceae undiff., Cerealia-t, and Cichorieae are highly correlated to human activities but should be interpreted cautiously when occurring in low values. Quercus ilex-t, Hypericum, and Buxus are correlated to humid locations while Pistacia, Pinus, Juniperus-t, and Olea to high mean decadal temperatures. Our study indicates how pollen analysis and multivariate analysis are powerful tools for characterizing the mosaic landscape, with special focus on the main vegetation types of the Balearic Islands.

Geology↗
DOE OSTI2021

Phenotypic effects of changes in the FTVTxK region of an Arabidopsis secondary wall cellulose synthase compared with results from analogous mutations in other isoforms

Abstract Understanding protein structure and function relationships in cellulose synthase (CesA), including divergent isomers, is an important goal. Here, we report results from mutant complementation assays that tested the ability of sequence variants of AtCesA7, a secondary wall CesA of Arabidopsis thaliana , to rescue the collapsed vessels, short stems, and low cellulose content of the irx3‐1 AtCesA7 null mutant. We tested a catalytic null mutation and seven missense or small domain changes in and near the AtCesA7 FTVTSK motif, which lies near the catalytic domain and may, analogously to bacterial CesA, exist within a substrate “gating loop.” A low‐to‐high gradient of rescue occurred, and even inactive AtCesA7 had a small positive effect on stem cellulose content but not stem elongation. Overall, secondary wall cellulose content and stem length were moderately correlated, but the results were consistent with threshold amounts of cellulose supporting particular developmental processes. Vibrational sum frequency generation microscopy allowed tissue‐specific analysis of cellulose content in stem xylem and interfascicular fibers, revealing subtle differences between selected genotypes that correlated with the extent of rescue of the collapsing xylem phenotype. Similar tests on PpCesA5 from the moss Physcomitrium (formerly Physcomitrella ) patens helped us to synergize the AtCesA7 results with prior results on AtCesA1 and PpCesA5. The cumulative results show that the FTVTxK region is important for the function of an angiosperm secondary wall CesA as well as widely divergent primary wall CesAs, while differences in complementation results between isomers may reflect functional differences that can be explored in further work.

Burris, Jason N.↗
DOE OSTI2021

Structure of 3-mercaptopropionic acid dioxygenase with a substrate analog reveals bidentate substrate binding at the iron center

Thiol dioxygenases are a subset of nonheme iron oxygenases that catalyze the formation of sulfinic acids from sulfhydryl-containing substrates and dioxygen. Among this class, cysteine dioxygenases (CDOs) and 3-mercaptopropionic acid dioxygenases (3MDOs) are the best characterized, and the mode of substrate binding for CDOs is well understood. However, the manner in which 3-mercaptopropionic acid (3MPA) coordinates to the nonheme iron site in 3MDO remains a matter of debate. A model for bidentate 3MPA coordination at the 3MDO Fe-site has been proposed on the basis of computational docking, whereas steady-state kinetics and EPR spectroscopic measurements suggest a thiolate-only coordination of the substrate. To address this gap in knowledge, we determined the structure of Azobacter vinelandii 3MDO (Av3MDO) in complex with the substrate analog and competitive inhibitor, 3-hydroxypropionic acid (3HPA). The structure together with DFT computational modeling demonstrates that 3HPA and 3MPA associate with iron as chelate complexes with the substrate-carboxylate group forming an additional interaction with Arg168 and the thiol bound at the same position as in CDO. A chloride ligand was bound to iron in the coordination site assigned as the O 2 -binding site. Supporting HYSCORE spectroscopic experiments were performed on the (3MPA/NO)-bound Av3MDO iron nitrosyl (S = 3/2) site. In combination with spectroscopic simulations and optimized DFT models, this work provides an experimentally verified model of the Av3MDO enzyme–substrate complex, effectively resolving a debate in the literature regarding the preferred substrate-binding denticity. These results elegantly explain the observed 3MDO substrate specificity, but leave unanswered questions regarding the mechanism of substrate-gated reactivity with dioxygen.

36 MATERIALS SCIENCE↗