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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Active Learning-driven Quantitative Synthesis-Structure-Property Relations for Improving Performance and Revealing Active Sites of Nitrogen-Doped Carbon for the Hydrogen Evolution Reaction

While quantitative structure-properties relations (QSPRs) have been developed successfully in multiple fields, catalyst synthesis affects structure and in turn performance, making simple QSPRs inadequate. Furthermore, catalysts often have multiple active sites preventing one from obtaining insights into structure-property relations. Here, we develop a data-driven quantitative synthesis-structure-property relation (QS2PRs) methodology to elucidate correlations between catalyst synthesis conditions, structural properties as well as observed performance and to provide fundamental insights into active sites and a systematic way to optimize practical catalysts. Here, we demonstrate the approach to the synthesis of nitrogen-doped catalysts (NDC) made via pyrolysis for the performance of the electrochemical hydrogen evolution reaction (HER), quantified by the onset potential and the current density. We determine crystallinity, nitrogen species type and fraction, surface area, and pore structure of the NDC’s using XRD, XPS, and BET characterization. We demonstrated that an active learning-based optimization combined with various elementary machine learning tools (regression, principal component analysis, partial least squares) can efficiently identify optimum pyrolysis conditions to tune structural characteristics and performance with concomitant savings in materials and experimental time. Unlike previous reports on the importance of pyridinic or graphitic nitrogen, we discover that the electrochemical performance is not driven by a single catalyst property; rather, it arises from a multivariate influence of nitrogen dopants, pore structure and disorder in the NDC materials. Identification of active sites can help mechanistic understanding and further catalyst improvement.

42 ENGINEERING↗
DOE OSTI2022

CO oxidation on MgAl 2 O 4 supported Ir n : activation of lattice oxygen in the subnanometer regime and emergence of nuclearity-activity volcano

CO oxidation on Pt group metals is affected by the metal size and reducibility of the oxide support. In this study, we report that Ir supported on MgAl 2 O 4 , traditionally considered non-reducible, exhibits properties similar to reducible oxides when the Ir size is in the subnanometer regime. To show this effect, we synthesized subnanometer Ir clusters and compared their properties to single atoms and nanoparticles (1–1.5 nm). The CO oxidation activity is highest on Ir 0.6–0.8nm while showing distinctly different reaction orders in CO and O 2 (0, +0.4), than single atoms (1, 0) and nanoparticles (–1, +1). Microcalorimetry, in situ X-ray absorption, and infrared spectroscopies show that the CO-saturated Ir 0.6–0.8nm clusters could adsorb and activate O 2 despite binding CO more strongly than nanoparticles. Density functional theory calculations on CO saturated Ir 4 clusters suggest that the increased activity is due to the ability to activate O 2 on oxygen vacancies at the Ir–MgAl 2 O 4 interface. The findings show the important effect of the metal nuclearity on the support and catalyst properties and can guide future design of CO oxidation catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Characterization of electrically-active defects in ultraviolet light-emitting diodes with laser-based failure analysis techniques

Laser-based failure analysis techniques demonstrate the ability to quickly and non-intrusively screen deep ultraviolet light-emitting diodes (LEDs) for electrically-active defects. In particular, two laser-based techniques, light-induced voltage alteration and thermally-induced voltage alteration, generate applied voltage maps (AVMs) that provide information on electrically-active defect behavior including turn-on bias, density, and spatial location. Here, multiple commercial LEDs were examined and found to have dark defect signals in the AVM indicating a site of reduced resistance or leakage through the diode. The existence of the dark defect signals in the AVM correlates strongly with an increased forward-bias leakage current. This increased leakage is not present in devices without AVM signals. Transmission electron microscopy analysis of a dark defect signal site revealed a dislocation cluster through the pn junction. The cluster included an open core dislocation. Even though LEDs with few dark AVM defect signals did not correlate strongly with power loss, direct association between increased open core dislocation densities and reduced LED device performance has been presented elsewhere [M. W. Moseley et al., J. Appl. Phys. 117, 095301 (2015)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Statistical mechanics of transport processes in active fluids. II. Equations of hydrodynamics for active Brownian particles

We perform a coarse-graining analysis of the paradigmatic active matter model, active Brownian particles, yielding a continuum description in terms of balance laws for mass, linear and angular momentum, and energy. The derivation of the balance of linear momentum reveals that the active force manifests itself directly as a continuum-level body force proportional to an order parameter-like director field, which therefore requires its own evolution equation to complete the continuum description of the system. We derive this equation, demonstrating in the process that bulk currents may be sustained in homogeneous systems only in the presence of interparticle aligning interactions. Here, we perform a second coarse-graining of the balance of linear momentum and derive the expression for active or swim pressure in the case of mechanical equilibrium.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Quantum simulations of excited states with active-space downfolded Hamiltonians

Many-body techniques based on the double unitary coupled cluster ansatz (DUCC) can be used to downfold electronic Hamiltonians into low-dimensional active spaces. It can be shown that the resulting dimensionality reduced Hamiltonians are amenable for quantum computing. Recent studies performed for several benchmark systems using quantum phase estimation (QPE) algorithms demonstrated that these formulations can recover a significant portion of ground-state dynamical correlation effects that stem from the electron excitations outside of the active space. These results have also been confirmed in studies of ground-state potential energy surfaces using quantum simulators. In this letter, we study the effectiveness of the DUCC formalism in describing excited states. We also emphasize the role of the QPE formalism and its stochastic nature in discovering/identifying excited states or excited-state processes in situations when the knowledge about the true configurational structure of a sought after excited state is limited or postulated (due to the specific physics driving excited-state processes of interest). In this context, we can view the QPE algorithm as an engine for verifying various hypotheses for excited-state processes and providing statistically meaningful results that correspond to the electronic state(s) with the largest overlap with a postulated configurational structure. We illustrate these ideas on examples of strongly cor- related molecular systems, characterized by small energy gaps and high density of quasi-degenerate states around the Fermi level.

quantum chemistry, quantum computing, computationa↗
DOE OSTI2023

Stress-dependent activation entropy in thermally activated cross-slip of dislocations

Cross-slip of screw dislocations in crystalline solids is a stress-driven thermally activated process essential to many phenomena during plastic deformation, including dislocation pattern formation, strain hardening, and dynamic recovery. Molecular dynamics (MD) simulation has played an important role in determining the microscopic mechanisms of cross-slip. However, due to its limited timescale, MD can only predict cross-slip rates in high-stress or high-temperature conditions. The transition state theory can predict the cross-slip rate over a broad range of stress and temperature conditions, but its predictions have been found to be several orders of magnitude too low in comparison to MD results. This discrepancy can be expressed as an anomalously large activation entropy whose physical origin remains unclear. Here, we resolve this discrepancy by showing that the large activation entropy results from anharmonic effects, including thermal softening, thermal expansion, and soft vibrational modes of the dislocation. We expect these anharmonic effects to be significant in a wide range of stress-driven thermally activated processes in solids.

Science & Technology - Other Topics↗
DOE OSTI2025

The C2 domain augments Ras GTPase-activating protein catalytic activity

Regulation of Ras GTPases by GTPase-activating proteins (GAPs) is essential for their normal signaling. Nine of the ten GAPs for Ras contain a C2 domain immediately proximal to their canonical GAP domain, and in RasGAP (p120GAP, p120RasGAP;RASA1) mutation of this domain is associated with vascular malformations in humans. Here, we show that the C2 domain of RasGAP is required for full catalytic activity toward Ras. Analyses of the RasGAP C2-GAP crystal structure, AlphaFold models, and sequence conservation reveal direct C2 domain interaction with the Ras allosteric lobe. This is achieved by an evolutionarily conserved surface centered around RasGAP residue R707, point mutation of which impairs the catalytic advantage conferred by the C2 domain in vitro. In mice,R707Cmutation phenocopies the vascular and signaling defects resulting from constitutive disruption of theRASA1gene. In SynGAP, mutation of the equivalent conserved C2 domain surface impairs catalytic activity. Our results indicate that the C2 domain is required to achieve full catalytic activity of GAPs for Ras.

Science & Technology - Other Topics↗
DOE OSTI2023

A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants

Antivirals with broad coronavirus activity are important for treating high-risk individuals exposed to the constantly evolving SARS-CoV-2 variants of concern (VOCs) as well as emerging drug-resistant variants. We developed and characterized a novel class of active-site-directed 3-chymotrypsin-like protease (3CLpro) inhibitors (C2-C5a). Our lead direct-acting antiviral (DAA), C5a, is a non-covalent, non-peptide with a dissociation constant of 170 nM against recombinant SARS-CoV-2 3CLpro. The compounds C2-C5a exhibit broad-spectrum activity against Omicron subvariants (BA.5, BQ.1.1, and XBB.1.5) and seasonal human coronavirus-229E infection in human cells. Notably, C5a has median effective concentrations of 30-50 nM against BQ.1.1 and XBB.1.5 in two different human cell lines. X-ray crystallography has confirmed the unique binding modes of C2-C5a to the 3CLpro, which can limit virus cross-resistance to emerging Paxlovid-resistant variants. We tested the effect of C5a with two of our newly discovered host-directed antivirals (HDAs): N-0385, a TMPRSS2 inhibitor, and bafilomycin D (BafD), a human vacuolar H+-ATPase [V-ATPase] inhibitor. We demonstrated a synergistic action of C5a in combination with N-0385 and BafD against Omicron BA.5 infection in human Calu-3 lung cells. Our findings underscore that a SARS-CoV-2 multi-targeted treatment for circulating Omicron subvariants based on DAAs (C5a) and HDAs (N-0385 or BafD) can lead to therapeutic benefits by enhancing treatment efficacy. Furthermore, the high-resolution structures of SARS-CoV-2 3CLpro in complex with C2-C5a will facilitate future rational optimization of our novel broad-spectrum active-site-directed 3C-like protease inhibitors.

3CLpro inhibitor↗
DOE OSTI2015

ACTIVITY ANALYSES FOR SOLAR-TYPE STARS OBSERVED WITH KEPLER. I. PROXIES OF MAGNETIC ACTIVITY

Light curves of solar-type stars often show gradual fluctuations due to rotational modulation by magnetic features (starspots and faculae) on stellar surfaces. Two quantitative measures of modulated light curves are employed as the proxies of magnetic activity for solar-type stars observed with Kepler telescope. The first is named autocorrelation index i{sub AC}, which describes the degree of periodicity of the light curve; the second is the effective fluctuation range of the light curve R{sub eff}, which reflects the depth of rotational modulation. The two measures are complementary and depict different aspects of magnetic activities on solar-type stars. By using the two proxies i{sub AC} and R{sub eff}, we analyzed activity properties of two carefully selected solar-type stars observed with Kepler (Kepler ID: 9766237 and 10864581), which have distinct rotational periods (14.7 versus 6.0 days). We also applied the two measures to the Sun for a comparative study. The result shows that both the measures can reveal cyclic activity variations (referred to as i{sub AC}-cycle and R{sub eff}-cycle) on the two Kepler stars and the Sun. For the Kepler star with the faster rotation rate, i{sub AC}-cycle and R{sub eff}-cycle are in the same phase, while for the Sun (slower rotator), they are in the opposite phase. By comparing the solar light curve with simultaneous photospheric magnetograms, it is identified that the magnetic feature that causes the periodic light curve during solar minima is the faculae of the enhanced network region, which can also be a candidate of magnetic features that dominate the periodic light curves on the two Kepler stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Suppression of MHD modes with active phase-control of probe-injected currents

Abstract Active phase-control of probe-injected current is shown to both suppress and amplify long-wavelength rotating magnetohydrodynamic instabilities in the HBT-EP tokamak. Four probes are connected in quadrature and energized to drive non-axisymmetric currents through the edge of the tokamak, creating magnetic perturbations comparable to previously-studied saturated kink modes or resonant magnetic perturbations that are generated by an external control coil array. Measurements of the magnetic perturbations from the probe-injected currents determine a set of current-carrying helical filaments used to model active feedback control of resistive wall modes. These experiments suggest current-injection feedback may be an effective alternative to external control coils for control of RWMs and other long-wavelength kink-like modes at the edge of tokamaks.

Physics↗
DOE OSTI2016

Methanopyrus kandleri topoisomerase V contains three distinct AP lyase active sites in addition to the topoisomerase active site

Topoisomerase V (Topo-V) is the only topoisomerase with both topoisomerase and DNA repair activities. The topoisomerase activity is conferred by a small alpha-helical domain, whereas the AP lyase activity is found in a region formed by 12 tandem helix-hairpin-helix ((HhH) 2 ) domains. Although it was known that Topo-V has multiple repair sites, only one had been mapped. Here, we show that Topo-V has three AP lyase sites. The atomic structure and Small Angle X-ray Scattering studies of a 97 kDa fragment spanning the topoisomerase and 10 (HhH) 2 domains reveal that the (HhH) 2 domains extend away from the topoisomerase domain. A combination of biochemical and structural observations allow the mapping of the second repair site to the junction of the 9th and 10th (HhH) 2 domains. The second site is structurally similar to the first one and to the sites found in other AP lyases. The 3rd AP lyase site is located in the 12th (HhH) 2 domain. The results show that Topo-V is an unusual protein: it is the only known protein with more than one (HhH) 2 domain, the only known topoisomerase with dual activities and is also unique by having three AP lyase repair sites in the same polypeptide.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Preliminary Work Toward a Transuranic Activity Estimation Method for Rapid Discrimination of Anthropogenic from Transuranic Activity in Alpha Air Samples

Radon ( 222 Rn) and thoron ( 220 Rn) progeny (primarily bismuth and polonium) are known interferents when rapid evaluation of transuranic content on air filters is of interest. These complexities stem from the overlapping energies of the progeny alpha particles onto the transuranic region of interest (3–5.5 MeV) where naturally-occurring alpha emitters can overwhelm the spectra. Due to the immediacy of the alpha counting methods employed, coupled with the half-life of thoron progeny dominated by 212 Pb (t 1/2 =10.6 h), a conservative transuranic activity estimate with rigorous uncertainty is being sought. A successful transuranic activity estimation method will incorporate any thoron progeny present on the filter providing 95% confidence decision levels in which a filter may be evaluated for emergency response applications. Twenty-three pairs of samples of various duration having no transuranic content were taken over a 2-mo period. The resulting filters were counted in a time series before non-linear least squares decay curve fitting was applied to the decay profile. For the samples considered, a transuranic activity estima-tor decision level was determined at 0.2 Bq for the given geographic location and months analyzed. In conclusion, validation of this method for other seasonal and geographic regions could provide enhanced emergency response capability when the presence of transuranic activity is suspected.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Activity measurement of Fe 60 through the decay of Co 60 m and confirmation of its half-life

The half-life of the neutron-rich nuclide, 60Fe has been in dispute in recent years. A measurement in 2009 published a value of (2.62 ± 0.04) × 106 years, almost twice that of the previously accepted value from 1984 of (1.49 ± 0.27) × 106 years. This longer half-life was confirmed in 2015 by a second measurement, resulting in a value of (2.50 ± 0.12) × 106 years. All three half-life measurements used the grow-in of the γ-ray lines in 60Ni from the decay of the ground state of 60Co (t1/2=5.27 years) to determine the activity of a sample with a known number of 60Fe atoms. In contrast, the work presented here measured the 60Fe activity directly via the 58.6 keV γ-ray line from the short-lived isomeric state of 60Co (t1/2=10.5 minutes), thus being independent of any possible contamination from long-lived 60gCo. A fraction of the material from the 2015 experiment with a known number of 60Fe atoms was used for the activity measurement, resulting in a half-life value of (2.72 ± 0.16) × 106 years, confirming again the longer half-life. In addition, 60Fe/56Fe isotopic ratios of samples with two different dilutions of this material were measured with Accelerator Mass Spectrometry (AMS) to determine the number of 60Fe atoms. Combining this with our activity measurement resulted in a half-life value of (2.69 ± 0.28) × 106 years, again agreeing with the longer half-life.

Ostdiek, Karen M.↗
DOE OSTI2021

Analytical Expression for DC Link Capacitor Current in a Cascaded H-Bridge Multi-Level Active Front-End Converter

Medium-voltage grid-tied systems often use a cascaded H-bridge multi-level active front-end. In this converter, dc link bus capacitors play an important role in stabilizing the converter and enabling both active and reactive power injections. The present work provides analytical expressions for the capacitor current, which are essential for optimizing system design (especially capacitor size vs. lifetime). Then, the expression is incorporated into the grid connected bidirectional power system model. Consequently, this work contributes to the guiding principles to choose accurate dc link capacitor ratings against grid-side power delivery requirements. The analytical results have been validated with detailed simulations and hardware results.

cascaded H-bridge, carrier-based PWM, dc-link capa↗
DOE OSTI2020

DC Link Voltage Balancing of the Active Front-End for the Extreme Fast Charging Stations

One of the most important challenges of the extreme fast charging (XFC) stations is to balance the DC link voltages of the active front-end (AFE). The multilevel cascaded H-bridge (CHB) converter is a great topology for the AFE applications due to the high power density, low total harmonic distortion (THD), and a low number of active and passive components. In this paper, a technique is proposed for balancing DC-link capacitor voltages of a three-phase CHB converter, when a phase shiftPWM modulation technique is used on all cells of the converter. To reach this goal, the redundant states of the CHB converters are used for generating different AC voltage levels by sorting the voltages of the converters. The proposed voltage balancing technique uses the principles that are employed for the DC link voltage balancing of the low-frequency modulation techniques to balance the DC link voltages of the CHB converter. As shown in this paper, the DC link voltages of the CHB converter can accurately be balanced very fast without using PI controllers, which are used in the conventional DC link voltage balancing techniques. A controller also is proposed which will be used to control the dq currents of the CHB converter. To verify the advantages of the proposed technique, the simulation results of the proposed technique will be carried out in a three-phase 7-cell CHB AFE.

Grid-tied converters, cascaded H-bridge, DC link v↗
DOE OSTI2018

Design and Analysis of an Actively Cooled Window for a High-Power Helicon Plasma Source

The material's plasma exposure experiment (MPEX) is a steady-state, linear plasma facility proposed to provide plasma conditions that simulate the first wall and divertor of the next-step fusion devices. MPEX will use an actively cooled, high-power helicon antenna as a plasma source. The antenna is located outside of the vacuum region, and during operation, a significant percentage of the antenna power is deposited on the plasma facing surface of the antenna window. The window thus must be actively cooled so that thermal stresses do not become excessive. The design presented includes two cylindrical windows with an annular water passage in-between in order to allow active cooling. A ceramic-to-metal seal is proposed in order to produce a water-to-vacuum seal that will not outgas and produce impurities. Experimental results from an uncooled window on a short-pulse prototype experiment are modeled using finite-element (FE) results in order to correlate with the heat flux profile. The design of the actively cooled window assembly is presented with computational fluid dynamics and FE analyses to confirm that the hardware can function with a 200-kW antenna within performance limits.

Lumsdaine, Arnold↗