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DOE OSTI2017

Synthesis of Carbon Dots with Multiple Color Emission by Controlled Graphitization and Surface Functionalization

Multiple-color-emissive carbon dots (CDots) have potential applications in various fields such as bioimaging, light-emitting devices, and photocatalysis. The majority of the current CDots to date exhibit excitation-wavelength-dependent emissions with their maximum emission limited at the blue-light region. In this paper, a synthesis of multiple-color-emission CDots by controlled graphitization and surface function is reported. The CDots are synthesized through controlled thermal pyrolysis of citric acid and urea. By regulating the thermal-pyrolysis temperature and ratio of reactants, the maximum emission of the resulting CDots gradually shifts from blue to red light, covering the entire light spectrum. Specifically, the emission position of the CDots can be tuned from 430 to 630 nm through controlling the extent of graphitization and the amount of surface functional groups, –COOH. The relative photoluminescence quantum yields of the CDots with blue, green, and red emission reach up to 52.6%, 35.1%, and 12.9%, respectively. Furthermore, it is demonstrated that the CDots can be uniformly dispersed into epoxy resins and be fabricated as transparent CDots/epoxy composites for multiple-color- and white-light-emitting devices. Finally, this research opens a door for developing low-cost CDots as alternative phosphors for light-emitting devices.

36 MATERIALS SCIENCE↗

DOE OSTI2018

On spectral methods for solving variable-order fractional integro-differential equations

This paper applies the shifted Jacobi–Gauss collocation (SJ–G-C) method for solving variable-order fractional integro-differential equations (VO-FIDE) with initial conditions. The Riemann–Liouville fractional derivative, D{sup ν(x)}, and integral, I{sup ν(x)}, of variable order are combined, and the SJ–G-C applied to produce a system of algebraic equations. Numerical experiments demonstrate the applicability and reliability of the algorithm when compared with current methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Chapter Seven - Phylogenetics and Phylogenomics of Rust Fungi. In: Fungal Phylogenetics and Phylogenomics

Rust fungi (Pucciniales) are the most speciose and the most complex group of plant pathogens. Historically, rust taxonomy was largely influenced by host and phenotypic characters, which are potentially plastic. Molecular systematic studies suggest that the extant diversity of this group was largely shaped by host jumps and subsequent shifts. However, it has been challenging to reconstruct the evolutionary history for the order, especially at deeper (family-level) nodes. Phylogenomics offer a potentially powerful tool to reconstruct the Pucciniales tree of life, although researchers working at this vanguard still face unprecedented challenges working with nonculturable organisms that possess some of the largest and most repetitive genomes now known in kingdom fungi. In this chapter, we provide an overview of the current status and special challenges of rust genomics, and we highlight how phylogenomics may provide new perspectives and answer long-standing questions regarding the biology of rust fungi.

Comparative genomics↗

DOE OSTI2020

SCALE capabilities for high temperature gas-cooled reactor analysis

The SCALE code system’s ability to address stochastic distributions of fuel particles within a graphite matrix has been revisited in both multigroup (MG) features and continuous-energy (CE) Monte Carlo methods. Furthermore, this paper describes current and emergent SCALE capabilities within the CSAS sequence to address double-heterogeneous systems and presents verification and validation studies of these methods and data. Good agreement was obtained for a high temperature gas-cooled reactor (HTGR) fuel pebble model between CSAS MG eigenvalue calculations and corresponding CE reference solutions. Code-to-code comparisons for this HTGR pebble model showed good agreement of CSAS-KENO and CSAS-Shift CE calculations and the Serpent and MCNP codes in terms of eigenvalues and reaction rate ratios. Validation studies based on two HTGR experiments resulted in good agreement between MG and CE results, as well as between experiment and calculation, although the level of agreement was significantly influenced by the applied ENDF/B nuclear data library.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Simultaneously improved J sc and V oc achieving 19.15% efficiency in ternary blend polymer solar cell containing a Y-type acceptor with thiophene based end groups

Simultaneously enhancing the short-circuit current density (J sc ) and open-circuit voltage (V oc ) of current state-of-the-art polymer solar cells (PSCs) containing wide bandgap polymers as donors and Y6 derivatives as acceptors is of great challenge but essential for further improvement of the photovoltaic performances. Here, in this work, two Y-type non-fullerene acceptors of BTP-T and BTP-TCl were designed and successfully synthesized with relatively weak electron-accepting thiophene based end groups, where blue-shifted absorption and upshifted LUMO energy levels were achieved to fill the well-known absorption gap at 700 nm of typical binary devices based Y-type molecules and rise the output voltage, respectively. Simultaneously increased J sc and V oc were achieved in ternary blend devices containing D18:BTP-eC9:BTP-TCl with a significantly improved PCE up to 19.15 %, which is over 7 % increase compared to the binary device. Our results illustrated the great potential of rational design of Y6 derivatives for constructing ternary PSCs to improve their performances.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Dual Impacts of Space Heating Electrification and Climate Change Increase Uncertainties in Peak Load Behavior and Grid Capacity Requirements in Texas

Around 60% of households in Texas currently rely on electricity for space heating. As decarbonization efforts increase, non‐electrified households could adopt electric heat pumps, significantly increasing peak (highest) electricity demand in winter. Simultaneously, anthropogenic climate change is expected to increase temperatures, the potential for summer heat waves, and associated electricity demand for cooling. Uncertainty regarding the timing and magnitude of these concurrent changes raises questions about how they will jointly affect the seasonality of peak demand, firm capacity requirements, and grid reliability. This study investigates the net effects of residential space heating electrification and climate change on long‐term demand patterns and load shedding potential, using climate change projections, a predictive load model, and a direct current optimal power flow (DCOPF) model of the Texas grid. Results show that full electrification of residential space heating by replacing existing fossil fuel use with higher efficiency heat pumps could significantly improve reliability under hotter futures. Less efficient heat pumps may result in more severe winter peaking events and increased reliability risks. As heating electrification intensifies, system planners will need to balance the potential for greater resource adequacy risk caused by shifts in seasonal peaking behavior alongside the benefits (improved efficiency and reductions in emissions).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Structural understanding of non-nucleoside inhibition in an elongating herpesvirus polymerase

All herpesviruses encode a conserved DNA polymerase that is required for viral genome replication and serves as an important therapeutic target. Currently available herpesvirus therapies include nucleoside and non-nucleoside inhibitors (NNI) that target the DNA-bound state of herpesvirus polymerase and block replication. Here we report the ternary complex crystal structure of Herpes Simplex Virus 1 DNA polymerase bound to DNA and a 4-oxo-dihydroquinoline NNI, PNU-183792 (PNU), at 3.5 Å resolution. PNU bound at the polymerase active site, displacing the template strand and inducing a conformational shift of the fingers domain into an open state. These results demonstrate that PNU inhibits replication by blocking association of dNTP and stalling the enzyme in a catalytically incompetent conformation, ultimately acting as a nucleotide competing inhibitor (NCI). Sequence conservation of the NCI binding pocket further explains broad-spectrum activity while a direct interaction between PNU and residue V823 rationalizes why mutations at this position result in loss of inhibition.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Multi-mode ionization instability induced striations in RF driven He/H 2 O atmospheric pressure plasma (APP) discharges

Previously [E. Kawamura et al., Plasma Sources Sci. Technol. 25, 054009 (2016) and E. Kawamura et al., J. Phys. D: Appl. Phys. 50, 145204 (2017)], one dimensional (1D) particle-in-cell (PIC) simulations of 1 to 4mm gap, He/2%H 2 O atmospheric pressure plasma discharges showed an ionization instability resulting in bulk striations. Assuming that the ionization rate coefficient K iz is related to the root mean square electric field E by K iz &prop; E q , a striation theory showed that q<0 is a necessary condition for the instability. A local calculation yielded q>0, implying that nonlocal electron kinetics are required for the instability. Wider gaps can fit in a wider range of wavelengths, resulting in multi-mode striations. Previously, we assumed a single mean q value for each discharge, and did not calculate q for each mode separately. Here, we develop a wavelength resolved global striation model and apply it to 1D PIC simulations of 4mm gap discharges with input currents J rf = 0.04 to 0.30A/cm 2 . We first examine a base case at 0.23A/cm 2 and observe a mixture of unstable modes within a window of wavelengths λ. At shorter λ, the modes are suppressed by diffusion. At longer λ, we observe a transition to locality in which q becomes less negative with increasing λ, approaching its local positive value and stabilizing the modes. The window of unstable modes shifts to shorter λ with increasing J rf , causing the modes to be suppressed by diffusion at higher J rf . At lower J rf , the decrease in bulk plasma density with decreasing J rf suppresses the striations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Gravitational tensor-monopole moment of the hydrogen atom to order O ( α )

We calculate the gravitational tensor-monopole moment of the momentum-current density T i j in the ground state of the hydrogen atom to order O ( α ) in quantum electrodynamics (QED). The result is τ H / τ 0 − 1 = 4 α 3 π ( ln α 2 − 0.028 ) = − 3.06 × 10 − 2 where τ 0 = ℏ 2 / 4 m e is the leading-order moment. The physics of the next-to-leading-order correction is similar to that of the famous Lamb shift for energy levels. Published by the American Physical Society 2024

Ji, Xiangdong↗

DOE OSTI2019

Density-driven ionization potential depression and its effects on material properties

Changes in ionization potential at high density drive changes in material transport properties and often in crystal structure and equation of state. Current models used to describe and predict these effects have not been tested in regimes much beyond ~200 GPa, because of limitations in experimental techniques. Now, however, high-energy laser facilities with flexible pulse-shaping capabilities have made it possible to reach pressures in the 1000 GPa range, while maintaining temperatures below 1 eV. We have used these new methods to ramp-compress cobalt and magnesium and have measured shifts in the k-shell emission lines to infer changes in ionization stage, and x-ray diffraction to measure changes in crystal structure. In the case of cobalt, commonly-used detailed models for effective ionization based on isolated-atom electronic structure are shown to give the wrong answer, while self-consistent density-functional-theory-based models reproduce the data well. In the case of magnesium, zero-kelvin density functional theory predictions of density-driven electron localization in lattice interstitials (so-called electride phases) at high pressure are found to be too simple to describe material evolution along a laser ramp-compression pathway. Instead, by a combination of experiment, first-principles theory and evolutionary structure-searching algorithms, we have discovered several unexpected lower-symmetry metastable structures. First principles results find that the density of localized interstitial charge in the high-pressure magnesium phases is too low to be measurable with x-ray diffraction, and the body of theory work which has predicted high pressure electride phases for many systems, based on analysis of electron localization function, needs to be re-examined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1972

Sky-wave backscatter - A means for observing our environment at great distances.

During the last five years, much progress has been made in the understanding of sky-wave backscatter. An explanation of the various interacting phenomena is presented, as is a review of the current state of knowledge reflecting recent advances in observational methods and analytic techniques. New narrow-beam antennas, coupled with signal modulations that permit fine resolution in time delay, are beginning to yield information concerning the character of the scatterers, which now can be separately discerned. These narrow beams also permit study of polarization fading from small regions, and this shows promise as a means for learning the distant sea state. Doppler shifts of a fraction of a hertz on signals of tens of megahertz are separable, permitting isolation of sea returns from ground returns by virtue of the Doppler effect resulting from sea-wave speed; this also suggests a potential sea-monitoring principle. Despite these advances, there is little practical application of sky-wave backscatter as a means of environmental monitoring. This lack is attributed to the large remaining gaps in our understanding of the echoes and our inability to interpret the forms of data that can be acquired with equipment of reasonable cost.

Croft, T. A.↗

NASA NTRS1988

Simulation of electrostatic turbulence in the plasma sheet boundary layer with electron currents and bean-shaped ion beams

Plasma data from ISEE-1 show the presence of electron currents as well as energetic ion beams in the plasma sheet boundary layer. Broadband electrostatic noise and low-frequency electromagnetic bursts are detected in the plasma sheet boundary layer, especially in the presence of strong ion flows, currents, and steep spacial gradients in the fluxes of few-keV electrons and ions. Particle simulations have been performed to investigate electrostatic turbulence driven by a cold electron beam and/or ion beams with a bean-shaped velocity distribution. The simulation results show that the counterstreaming ion beams as well as the counterstreaming of the cold electron beam and the ion beam excite ion acoustic waves with a given Doppler-shifted real frequency. However, the effect of the bean-shaped ion velocity distributions reduces the growth rates of ion acoustic instability. The simulation results also show that the slowing down of the ion bean is larger at the larger perpendicular velocity. The wave spectra of the electric fields at some points of the simulations show turbulence generated by growing waves.

Nishikawa, K.-I.↗

NASA NTRS1988

Spectroscopic planetary detection

One of the most promising methods for the detection of extra-solar planets is the spectroscopic method, where a small Doppler shift (approximately 10 meters/sec) in the spectrum of the parent star reveals the presence of planetary companions. However, solar-type stars may show spurious Doppler shifts due to surface activity. If these effects are periodic, as is the solar activity cycle, then they may masquerade as planetary companions. The goal of this investigation is to determine whether the solar cycle affects the Doppler stability of integrated sunlight. Observations of integrated sunlight are made in the near infrared (approximately 2 micrometer), using the Kitt Peak McMath Fourier transform spectrometer, with an N2O gas absorption cell for calibration. Researchers currently achieve an accuracy of approximately 5 meters/sec. Solar rotation velocities vary by plus or minus 2000 meters/sec across the solar disk, and imperfect optical integration of these velocities is the principal source of error. We have been monitoring the apparent velocity of integrated sunlight since 1983. They initially saw a decrease of approximately 30 meters/sec in the integrated light velocity from 1983 through 1985, but in 1987 to 1988 the integrated light velocity returned to its 1983 level. It is too early to say whether these changes are solar-cycle related. Although the FTS, unlike a slit spectrograph, has a large field of view, researchers are always looking for ways to improve the optical integration of the solar disk. They recently made an improvement in the method used to optically collimate the FTS, and this has reduced the error level, eliminating some systematic effects seen earlier.

Deming, Drake↗

NASA NTRS1992

Physics of systematic frequency variations in hydrogen masers

The frequency stability of hydrogen masers for intervals longer than 10 exp 4 s is currently limited by systematic processes. The physics of frequency-determining mechanisms internal to the maser that are susceptible to systematic variations, and the connections between these internal mechanisms and external environmental factors are discussed. From estimates of the magnitudes of systematic effects, it is found that the primary internal mechanisms limiting long-term maser frequency stability are cavity pulling, at the level of parts in 1015 per day, and wall shift variations, at the level of parts in 10 exp 16 to parts in 10 exp 15 per day. Strategies for reducing systematic frequency variations are discussed.

Mattison, Edward M.↗

NASA NTRS2016

Threats to North American Forests from Southern Pine Beetle with Warming Winters

In coming decades, warmer winters are likely to lift range constraints on many cold-limited forest insects. Recent unprecedented expansion of the southern pine beetle (SPB, Dendroctonus frontalis) into New Jersey, New York, Connecticut, and Massachusetts in concert with warming annual temperature minima highlights the risk that this insect pest poses to the pine forests of the northern United States and Canada under continued climate change. Here we present the first projections of northward expansion in SPB-suitable climates using a statistical bioclimatic range modeling approach and current-generation general circulation model (GCM) output under the RCP 4.5 and 8.5 emissions scenarios. Our results show that by the middle of the 21st century, the climate is likely to be suitable for SPB expansion into vast areas of previously unaffected forests throughout the northeastern United States and into southeastern Canada. This scenario would pose a significant economic and ecological risk to the affected regions, including disruption oflocal ecosystem services, dramatic shifts in forest structure, and threats to native biodiversity.

risk↗

NASA NTRS2000

Current Status of Thin Film (Ba,Sr) TiO3 Tunable Microwave Components for RF Communications

The performance of proof-of-concept ferroelectric microwave devices has been moving steadily closer to the level needed for satellite and other rf communications applications. This paper will review recent progress at NASA Glenn in developing thin film Ba(x)Sr(1-x)TiO3 tunable microwave components for these applications. Phase shifters for phased array antennas, tunable filters and tunable oscillators employing microstrip and coupled microstrip configurations will be presented. Tunabilities, maximum dielectric constants, and phase shifter parameters will be discussed (e.g., coupled microstrip phase shifters with phase shift over 200 deg. at 18 GHz and a figure of merit of 74.3 deg./dB). Issues of postannealing, Mn-doping and Ba(x)Sr(1-x)TiO3 growth on sapphire and alumina substrates will be covered. The challenges of incorporating these devices into larger systems, such as yield, variability in phase shift and insertion loss, and protective coatings will also be addressed.

VanKeuls, F. W.↗

NASA NTRS1977

On propagation direction of ring current proton ULF waves observed by ATS 6 at 6.6 R sub E

From June 11 to September 16, 1974, the NOAA low-energy proton detector on board the ATS 6 satellite observed 71 cases of ultralow-frequency oscillations of proton flux intensities. The oscillation periods varied from 40 s to 6 min, and the events were observed most frequently during moderate geomagnetic conditions. The flux oscillations occurred at various local times, yet almost two thirds of the events were detected in the near-dusk region of the magnetosphere. For a majority of the events in this set a substantial phase shift in flux oscillation was detected between different energy channels and/or between two oppositely oriented detector telescopes. The phase shift is mainly due to the finite gyroradius effect of the protons gyrating in the geomagnetic field. By examining this finite gyroradius effect on the perturbed particle distribution function associated with the wave in a nonuniform magnetic field, the propagation direction of the wave from particle observations made by a single spacecraft is determined

Su, S.-Y.↗

DOE OSTI2022

Density Dependence in Three Snake River Sockeye Salmon Nursery Lakes in Central Idaho

Abstract Snake River Sockeye Salmon Oncorhynchus nerka, listed as an endangered species in 1991, currently inhabit three nursery lakes (Redfish, Pettit, and Alturas lakes) in the Sawtooth Valley, Idaho. Conspecific kokanee (lacustrine Sockeye Salmon) are also present in the lakes. Snake River Sockeye Salmon recovery efforts, initially focused on genetic conservation, are now attempting to rebuild naturally spawning populations using hatchery supplementation. However, in Sockeye Salmon nursery lakes, density dependence is frequently observed when elevated O. nerka abundance leads to declines in zooplankton biomass, body size, and shifts in community composition. In turn, these changes lead to reductions in juvenile O. nerka growth rates, survival, and adult returns. We examined a long-term data set of O. nerka population metrics and associated zooplankton community metrics. We found evidence of density dependence within and among nursery lakes. We detected differences in zooplankton biomass, lengths of preferred zooplankton prey (Daphnia spp. and cyclopoid copepods), parr growth rates, and age-1 smolt size among the three lakes. We found negative relationships between O. nerka density and zooplankton biomass and size. We identified positive relationships between zooplankton biomass and two response variables: smolt size at migration and growth rates of hatchery parr. The relationships were generally similar among lakes. Variable outcomes were a result of differences in O. nerka density (or zooplankton biomass), controlled primarily by the relative proportion of spawning and rearing habitat in each lake. Understanding unique lake habitats, ecological interactions, and the role of density dependence is germane to management of Snake River Sockeye Salmon populations.

Griswold, Robert G.↗