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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg(BeN)2 by Materials Project

Mg(BeN)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form MgN6 octahedra that share corners with twelve equivalent BeN4 tetrahedra, edges with six equivalent MgN6 octahedra, and edges with six equivalent BeN4 tetrahedra. All Mg–N bond lengths are 2.22 Å. Be2+ is bonded to four equivalent N3- atoms to form BeN4 tetrahedra that share corners with six equivalent MgN6 octahedra, corners with six equivalent BeN4 tetrahedra, edges with three equivalent MgN6 octahedra, and edges with three equivalent BeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. There is three shorter (1.77 Å) and one longer (1.78 Å) Be–N bond length. N3- is bonded in a 7-coordinate geometry to three equivalent Mg2+ and four equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Ultraviolet radiation from evolved stellar populations. 2: The ultraviolet upturn phenomenon in elliptical galaxies

We discuss the far-ultraviolet upturn phenomenon (UVX) observed in elliptical galaxies and spiral galaxy bulges. Our premise is the UV radiation from these systems emanates primarily from extreme horizontal branch (EHB) stars and their progeny. We derive the broad-band UV colors 1500-V and 2500-V for globular clusters and elliptical galaxies from the available satellite data and investigate color-color and color-line strength correlation. Clusters can be bluer than any galaxy in 15-V and 25-V, implying larger hot star populations, but galaxies are significantly bluer than clusters in 15-25 at a given 15-V. We attribute this primarily to the effect of metal abundance on the mid-UV (2500 A) light. These redder colors of the galaxies also imply that the UVX in galaxies is not produced by metal-poor subpopulations similar to the clusters. We devlop a simple spectral synthesis formulation for all phases of single star evolution from the zero-age main sequence (ZAMS) to the white dwarf cooling track that requires only one or two parameters for each choice of age and abundance. We provide the ingredients necessary for constructing models with arbitrary horizontal branch (HB) morphologies in the age range 2 less than t less than 20 Gyr and for six metallicities in the range -2.26 less than (Fe/H) less than 0.58; we also consider the efect of enhanced Y in metal-rich models. The maximum lifetime UV output is produced by EHB stars with (M(sub env))(sup 0) approximately 0.02 solar mass and can be up to 30 times higher than for post-asymptotic giant branch (P-AGB) stars. The ultraviolet output of old populations is governed primarily by the distribution of (M(sub env))(sup 0)P(M(sub env))(sup 0), on the ZAHB. The UV output is not very sensitive to (Fe/H) or to Y, but it can change very rapidly with (M(sub env))(sup 0). Thus it is extremely sensitive to the precise nature of giant-branch mass loss. Our models use simple descriptions of P(M(sub env))(sup 0) to bracket the colors produced from any real distribution of stars. Our models accurately predict the range of UV colors observed for the globular clusters, given known constraints on their age, abundances, and HB morphologies. We find that models with (Fe/H) greater than or = 0 that do not contain EHB stars cannot reproduce the colors of most of the galaxies. The models also predict that the fraction of the far-UV light from P-AGB stars, which are spatially resolvable in nearby galaxies, is approximately 70% and approximately 20% for moderate UVX and strong UVX systems, respectively. We find that 25-V, but not 15-V, is sensitive to the age and abundance, though these cannot always be cleanly distinguished. The galaxy colors place limits of (Fe/H) greater than -0.5 and less than 15% on the contribution of globular cluster-type populations to the V light. Galaxy colors are consistent with solar-abundance models with ages in the range 6-14 Gyr. We discuss several implications of the observations and the models, including the question of light metal versus iron peak enhancements in galaxies, whether the UV color-Mg(sub 2) correlation is continuous or discrete, effects of helium abundnace on the UVX, and the key question of whether red giant branch mass loss can be large enough to produce the necessary EHB population in the strong UVX galaxies.

Dorman, Ben↗
DOE OSTI2022

Time‐Dependent Cation Selectivity of Titanium Carbide MXene in Aqueous Solution

Abstract Electrochemical ion separation is a promising technology to recover valuable ionic species from water. Pseudocapacitive materials, especially 2D materials, are up‐and‐coming electrodes for electrochemical ion separation. For implementation, it is essential to understand the interplay of the intrinsic preference of a specific ion (by charge/size), kinetic ion preference (by mobility), and crystal structure changes. Ti 3 C 2 T z MXene is chosen here to investigate its selective behavior toward alkali and alkaline earth cations. Utilizing an online inductively coupled plasma system, it is found that Ti 3 C 2 T z shows a time‐dependent selectivity feature. In the early stage of charging (up to about 50 min), K + is preferred, while ultimately Ca 2+ and Mg 2+ uptake dominate; this unique phenomenon is related to dehydration energy barriers and the ion exchange effect between divalent and monovalent cations. Given the wide variety of MXenes, this work opens the door to a new avenue where selective ion‐separation with MXene can be further engineered and optimized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

3D–Integrated, Multi–Functional Carbon Fibers for Stable, High–Areal–Capacity Batteries

Increasing lithium-ion batteries' (LIBs) electrode areal capacity can boost energy density and lower manufacturing costs, but faces challenges in manufacturing, rate performance, and cycling stability. A conductive framework made of commercial micro-sized carbon fibers (Cfs) is presented that serves as a host for both the LiNi 0.5 Mn 0.3 Co 0.2 O 2 (NMC 532) cathode and Cfs anode. The Cf framework has multiple functions that offer high electronic conductivity (270 mS cm –1 ), low tortuosity (1.7), low Li + diffusion resistance (22 Ω), and high thermal conductivity (200 W mK –1 ). Additionally, the Cf-integrated electrodes can have an extremely high mass loading of NMC 532 (70 mg cm –2 ) with a theoretical capacity of 14 mAh cm –2 . Thus, the practical full cells assembled with the Cfs-enabled electrodes exhibit an initial areal capacity of 4.1 mAh cm –2 and capacity retention of 90.4% at 500 cycles at a cycling rate of C/3, 1.5 mA cm –2 . Data collected from the operando isothermal microcalorimetry suggest that full cells utilizing the Cf anode experience less heat release from side reactions compared to cells utilizing a conventional graphite anode. Finally, this present approach is scalable and cost-effective and can fabricate practical LIBs that boast high areal capacity, rate performance, and a lengthy cycling lifetime.

25 ENERGY STORAGE↗
DOE OSTI2024

Effect of viral infection on the ice nucleation efficiency of marine coccolithophores

A marine coccolithophore (Emiliania huxleyi) and coccolithovirus (EhV-207) were grown together in a marine aerosol reference tank (MART) to investigate how the viral lysis of phytoplankton affects the formation of immersion mode ice nucleating particles (INPs) in sea spray aerosol (SSA). The mean ice nucleation temperatures of SSA produced during viral infection were slightly lower (–28.5 °C) than pre-viral infection (–27.5 °C). Ice nucleation temperatures were relatively low, indicating that organic matter from E. huxleyi is less effective as an INP than phytoplankton examined in previous studies. E. huxleyi is covered in calcium carbonate coccoliths and contains high intracellular concentrations of dimethylsulfoniopropionate (DMSP). The ice nucleation efficiencies of purified components were measured to better understand this model system. Purified coccoliths were moderately effective INPs (–25.3 ± 0.4 °C at 5 x 10 2 mg L -1 (mean ±pooled SD)) that showed a concentration effect, with lower freezing temperatures at lower concentrations. Coccoliths and DMSP were both weakly efficient INPs. In comparison, purified phytoplankton viruses (EhV-207 and CtenRNAV-01) infecting coccolithophores and diatoms, respectively, did not affect freezing at temperatures warmer than the procedural blank. Our results suggest that E. huxleyi, in contrast to diatoms and cyanobacteria, is not a significant source of immersion mode INPs to the marine atmosphere, despite its broad distribution in the global ocean and large-scale bloom formation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Development of a Practical Secondary Control for Hardware Microgrids

Practical, vendor-agnostic interoperability guidelines for the secondary control architecture of microgrids (MGs) with multiple grid-forming (GFM) inverter-based resources (IBRs) have not yet been developed. Therefore, this paper proposes a generic and vendor-agnostic secondary control architecture that operates with all GFM IBRs and synchronous generators. This secondary control does not require the use of additional measurement devices in the MG and utilizes the inherent communication systems of the GFM units, such as Modbus TCP/IP. The practical challenges of Modbus registers, such as packet loss and quantization error, and their detrimental impacts on secondary control actions are investigated. The proposed three-stage modification for any secondary control architecture to mitigate these impacts includes: 1) averaging the data read, 2) situational event-triggering of the controller, and 3) finite iteration of the controlling action. The proposed method is validated using a three-phase electric power, 480 V, 60 Hz, 500 kVA laboratory hardware microgrid with commercial two GFM IBRs and one diesel generator. The experimental results corroborates the fact the proposed modification in the secondary control architecture is advantageous for practical usage under erroneous measurements.

grid-forming inverter↗
DOE OSTI2020

Structural and thermal properties of Na 2 Mn(SO 4 ) 2 ·4H 2 O and Na 2 Ni(SO 4 ) 2 ·10H 2 O

The title compounds were prepared via a wet chemistry route and their crystal structures were determined from single crystal X-ray diffraction data. Na 2 Mn(SO 4 ) 2 ·4H 2 O crystallizes with a monoclinic symmetry, space group P2 1 /c, with a = 5.5415(2), b = 8.3447(3), c = 11.2281(3) Å, β = 100.172(1)°, V = 511.05(3) Å 3 and Z = 2. Na 2 Ni(SO 4 ) 2 ·10H 2 O also crystallizes with a monoclinic symmetry, space group P2 1 /c, with a = 12.5050(8), b = 6.4812(4), c = 10.0210(6) Å, β = 106.138(2)°, V = 780.17(8) Å3 and Z = 2. Na 2 Mn(SO 4 ) 2 ·4H 2 O is a new member of the blödite family of compounds, whereas Na 2 Ni(SO 4 ) 2 ·10H 2 O is isostructural with Na 2 Mg(SO 4 ) 2 ·10H 2 O. The structure of Na 2 Mn(SO 4 ) 2 ·4H 2 O is built up of [Mn(SO 4 ) 2 (H 2 O) 4 ] 2– building blocks connected through moderate O–H…O hydrogen bonds with the sodium atoms occupying the large tunnels along the a axis and the manganese atom lying on an inversion center, whereas the structure of Na 2 Ni(SO 4 ) 2 ·10H 2 O is built up of [Ni(H 2 O) 6 ] 2+ and [Na 2 (SO 4 ) 2 (H 2 O) 4 ] 2– layers. These layers which are parallel to the (100) plane are interconnected through moderate O–H…O hydrogen bonds. Here, the thermal gravimetric- and the powder X-ray diffraction-analyzes showed that only the nickel phase was almost pure. At a temperature above 300 °C, all the water molecules evaporated and a structural phase transition from P2 1 /c-Na 2 Ni(SO 4 ) 2 ·10H 2 O to C2/c-Na 2 Ni(SO 4 ) 2 was observed. C2/c-Na 2 Ni(SO 4 ) 2 is thermally more stable than Na 2 Fe(SO 4 ) 2 and therefore it would be suitable as the positive electrode for sodium ion batteries if a stable electrolyte at high voltage is developed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Midlatitude Ozone Depletion and Air Quality Impacts from Industrial Halogen Emissions in the Great Salt Lake Basin

We report aircraft observations of extreme levels of HCl and the dihalogens Cl 2 , Br 2 , and BrCl in an industrial plume near the Great Salt Lake, Utah. Complete depletion of O 3 was observed concurrently with halogen enhancements as a direct result of photochemically produced halogen radicals. Observed fluxes for Cl 2 , HCl, and NO x agreed with facility-reported emissions inventories. Bromine emissions are not required to be reported in the inventory, but are estimated as 173 Mg year –1 Br 2 and 949 Mg year –1 BrCl, representing a major uncounted oxidant source. A zero-dimensional photochemical box model reproduced the observed O 3 depletions and demonstrated that bromine radical cycling was principally responsible for the rapid O 3 depletion. Inclusion of observed halogen emissions in both the box model and a 3D chemical model showed significant increases in oxidants and particulate matter (PM 2.5 ) in the populated regions of the Great Salt Lake Basin, where winter PM 2.5 is among the most severe air quality issues in the U.S. The model shows regional PM 2.5 increases of 10%–25% attributable to this single industrial halogen source, demonstrating the impact of underreported industrial bromine emissions on oxidation sources and air quality within a major urban area of the western U.S.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Single crystal structure, vibrational spectroscopy, gas sorption and antimicrobial properties of a new inorganic acidic diphosphates material (NH 4 ) 2 Mg(H 2 P 2 O 7 ) 2 • 2 H 2 O

We report on the successful synthesis of diammonium magnesium dihydrogendiphosphate (V) dihydrate compound (NH 4 ) 2 Mg(H 2 P 2 O 7 ) 2 •2H 2 O using a wet chemical route. Single crystal X-ray diffraction analysis and micro Raman spectroscopy are employed to characterize the compound. We demonstrate, using a multidisciplinary approach, that this compound is ideal for carbon dioxide (CO 2 ) capture in addition to other anthropogenic gasses. We show here -from both an experimental as well as from a density functional theory (DFT) calculations routes- the potential for adopting this compound into domestic air-conditioning units (ACUs). From these experiments, the resistance to bacterial growth is also investigated, which is critical for the adoption of this compound in ACUs. Our compound exhibits a higher methane (CH 4 ) sorptivity as compared to CO 2 at 25 °C and 45 °C under pressures up to 50 bars. Furthermore, DFT electronic structure calculations are used to compute the main structural and electronic properties of the compound, taking into consideration the characteristics of the identified pores as a function of the progressive CO 2 vs. CH 4 loadings. Finally, the antibacterial assay reveals a strong antibacterial activity against the tested Gram-positive and Gram-negative bacteria, with a large zone of inhibition against the tested E. Coli, S. Aureus and K. Pneumonia

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Spectral variability of a sample of extreme variability quasars and implications for the MgII broad-line region

We present new Gemini/GMOS optical spectroscopy of 16 extreme variability quasars (EVQs) that dimmed bymore than 1.5mag in the g band between the Sloan Digital Sky Survey (SDSS) and the Dark Energy Survey epochs (separated by a few years in the quasar rest frame). These EVQs are selected from quasars in the SDSS Stripe 82 region, covering a redshift range of 0.5 < z < 2.1. Nearly half of these EVQs brightened significantly (by more than 0.5 mag in the g band) in a few years after reaching their previous faintest state, and some EVQs showed rapid (non-blazar) variations of greater than 1-2 mag on time-scales of only months. To increase sample statistics, we use a supplemental sample of 33 EVQs with multi-epoch spectra from SDSS that cover the broad Mg II lambda 2798 line. Leveraging on the large dynamic range in continuum variability between the multi-epoch spectra, we explore the associated variations in the broad MgII line, whose variability properties have not been well studied before. The broad MgII flux varies in the same direction as the continuum flux, albeit with a smaller amplitude, which indicates at least some portion of Mg II is reverberating to continuum changes. However, the full width at half-maximum (FWHM) of Mg II does not vary accordingly as continuum changes for most objects in the sample, in contrast to the case of the broad Balmer lines. Using the width of broad MgII to estimate the black hole mass with single epoch spectra therefore introduces a luminosity-dependent bias.

79 ASTRONOMY AND ASTROPHYSICS↗