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DOE OSTI2026

Exploring the Outer Heliosphere Through ENA Observations from IMAP

The Interstellar Mapping and Acceleration Probe (IMAP) mission is poised to revolutionize our understanding of two of the most central issues in heliophysics today: the nature of the interaction of the solar wind with the local interstellar medium (LISM), and the acceleration of energetic particles throughout the heliosphere. Here we focus on the anticipated contributions to this endeavor by measurement of hydrogen energetic neutral atoms (ENAs) that emanate from the solar wind–LISM interface region. ENA imaging allows us to remotely sense the structure and plasma characteristics of the heliosheath and the LISM just beyond the heliopause, and how these regions evolve in response to solar activity. These instruments, IMAP-Lo, IMAP-Hi, and IMAP-Ultra, cover energies from 10 eV to 300 keV with unprecedented angular resolution, energy resolution, and detection sensitivity. In this paper, we present the IMAP mission science specific to the study of the heliosphere/LISM interaction. We review what we have learned about the heliosphere interaction based on prior observations and theoretical studies. We then present the outstanding science questions that have consequently arisen and how IMAP plans to resolve them.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Fiber/matrix debonding evaluation of SiCf/SiC composites using micropillar compression technique

Third-generation silicon carbide (SiC) composites reinforced by SiC fibers (Hi-Nicalon S [HNS] and Tyranno SA3 [SA3]) are attractive for use in next generation reactors owing to their high strength and chemical inertness at high temperatures, as well as enhanced radiation tolerance under neutron irradiation environments. To optimize composite performance, the interfacial mechanical properties of chemical vapor–infiltrated (CVI) SiC f /SiC composites are investigated in this effort by using a slant interface micropillar compression testing procedure. The micropillar test specimens, containing an inclined pyrolytic carbon (PyC) interphase, are prepared using a focused ion beam. The novel microcompression testing successfully quantifies the debond shear strength and internal friction coefficient of micropillar test samples by using the Mohr-Coulomb formulation. Furthermore, according to four types of SiCf/SiC composite microcompression test results, interfacial properties and debond mechanisms are significantly affected by the PyC layer thickness, the local bonding mechanism of the PyC interphase on the SiC fiber surface, and the surface roughness of fibers. Regardless of PyC thicknesses, SA3-reinforced CVI SiC f /SiC composites are found to have much higher debond shear strengths than HNS-reinforced SiC f /SiC CVI composites. By using this micropillar compression technique alongside analytical methods, we uncover new understandings of PyC interface properties. Additionally, the micropillar test results obtained are correlated with macroscopic mechanical properties of neutron-irradiated CVI SiCf/SiC composites.

42 ENGINEERING↗

DOE OSTI2024

Corrosion characteristics of silicon carbide fiber-reinforced composites in beryllium-bearing molten fluoride salt

Corrosion of SiC-fiber reinforced SiC matrix composites in 2LiF-BeF 2 molten salt was examined following static molten salt exposure for 1000 h at 650 and 750 °C. Composites were fabricated with either Tyranno SA3 or Hi-Nicalon type-S fibers and a chemical vapor infiltration SiC matrix. Both composites showed minimal weight loss after salt exposure and maintained shape. Corrosion was characterized by comprehensive electron microscopy and Raman spectroscopy. In conclusion, based on the results of experimental and thermodynamic analysis, a corrosion mechanism for SiC/SiC is proposed where both the salt and SiC materials play a key role in the phase stability of the composite.

36 MATERIALS SCIENCE↗

DOE OSTI2023

PotLib 2023: New version of a potential energy surface library for chemical systems

POTLIB is a library of global and semiglobal potential energy surface subprograms. The library currently features 410 entries, including both single-state entries and multi-state entries. When one calls the routine of a single-state entry, it returns the ground-electronic-state adiabatic potential energy surface at the input geometry. In addition, some entries also return the gradient of the surface. Further, when one calls a multi-state entry, it returns a diabatic potential energy matrix (DPEM). If the entry also has the gradient of the DPEM, one can compute adiabatic surfaces, their gradients, and the nonadiabatic coupling vectors (NACs) from the DPEM and its gradient by diagonalization. Some but not all the routines conform to one of a set of standard interfaces. The goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics programs. Systems in the library include CHArO 2 , CHN 2 O + , CH 2 O, CH 2 O 2 , CH 3 N 2 , CH 3 O, CH 4 , CH 4 Br, CH 4 Cl, CH 4 F, CH 4 O, CH 4 OCl, CH 4 OF, CH 4 OH, CH 5 , CH$^{+}_{5}$, CH 5 N, CH 5 O 2 , CH 8 O 2 , C 2 H 2 N 2 O, C 2 H 2 O, C 2 H 4 N, C 2 H 4 O 4 , C 2 H 6 Cl, C 2 H 6 F, C 2 H 6 H, C 2 H 6 O, C 2 H 6 OH, C 2 H 7 , C 2 O 2 , C 3 H 4 O 2 , C 3 H 7 NO, C 6 H 6 O, C 6 H 6 S, C 7 H8S, HBrCl, HCl 2 , HF 2 , HI 2 , HLiF, HNaF, HO 2 , HO 3 , HOBr, HSiO, H 2 Br, H 2 ClO, H 2 F, H 2 F 2 , H 2 FO, H 2 Na, H 2 O, H 2 O 2 , H 2 OBr, H 3 , H 3 Cl, H 3 ClN, H 3 ClO, H 3 N, H 3 O, H 3 O 2 , H$^{+}_{3}$, H 3 S, H 4 ClSi, H 4 N, H 4 NO, H 4 O 2 , H 5 GeO, H 5 Si, H$^{+}_{7}$, Al m H n , Al n , Ar N O, K 2 Rb 2 , NO 2 , N 2 O, N 2 O 2 , N 3 , N 4 , O 3 , and O 4 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Carbon monoxide chemistry of α-V70I Mo-nitrogenase: Evidence from EPR- and IR-monitored photolysis – or, what a difference a methyl makes

A critical step in the global nitrogen cycle is the conversion of dinitrogen into biologically accessible ammonia. In Nature this is accomplished by the nitrogenase (N 2 ase) family of enzymes. Carbon monoxide (CO) has long been known as an inhibitor of dinitrogen reduction by N 2 ase, but it can also be a substrate of the enzyme, when it is catalytically reduced to hydrocarbons. Understanding the CO interactions with N 2 ases are thus relevant to both dinitrogen fixation and Fischer-Tropsch-like chemistry. Here, in this work, the interaction of CO with the α-V70I variant of Azotobacter vinelandii MoFe N 2 ase was investigated using electron paramagnetic resonance (EPR) and infrared (IR) monitored photolysis of bound CO under cryogenic conditions. This was supplemented by further analysis of stopped-flow Fourier transform IR (SF-FT-IR) data under turnover conditions. The α-V70I variant adds a single methyl group close to the FeMo-cofactor active site, and the results show that this inhibits and slows, but does not substantially chemically change, the binding of CO to the FeMocofactor. The EPR spectra of both the hi-CO and lo-CO states closely resemble those from the wild-type enzyme. Similarly, the SF-FT-IR spectra of CO inhibited α-V70I and wild-type enzyme are strikingly similar, showing only small shifts in band energies which allow better interpretation of the published wild-type spectra. The extra carbon does, however, impact and inhibit the photochemical release and migration of CO at cryogenic temperatures, resulting in novel CO-bound species. These include a product species, termed Lo-1*, which may involve CO photochemically migrating on the FeMo-cofactor.

Carbon monoxide↗

DOE OSTI2020

High spatial resolution thermal conductivity mapping of SiC/SiC composites

Herein, silicon carbide (SiC) ceramic matrix composites are being investigated as a new generation of fuel cladding materials due to its higher accident tolerance compared to Zircaloy. Characterization of the thermal conductivity of SiC constituents and their interfaces and interphases in SiC/SiC composites is needed as inputs to models of cladding performance. We used time-domain thermoreflectance (TDTR) to map the thermal conductivity with a spatial resolution of 2 µm. The SiC/SiC composite is comprised of Hi-Nicalon Type S fibers in a matrix made by chemical vapor infiltration (CVI matrix). The interphase material is a pyrolytic carbon/SiC multilayer. We report thermal conductivity maps of the SiC fiber and SiC matrix at temperatures of 25 °C, 90 °C, 164 °C, and 250 °C. The fiber has a uniform and isotropic thermal conductivity of 22 W m -1 K -1 at 25 °C; the thermal conductivity of fiber is approximately independent of temperature. The matrix thermal conductivity is not uniform and varies from 50 to 120 W m -1 K -1 at 25 °C; the thermal conductivity of the matrix scales approximately with the inverse of the square root of temperature, i.e., ∝ 1/T 1/2 . The thermal conductivity of the interphase at room temperature is 6 W m -1 K -1 . The calculated spatially averaged thermal conductivity of this SiC/SiC composite at 1000°C is 29 W m -1 K -1 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Hydrothermal corrosion of laser printed SiC fibers under extreme environment

We report SiC/SiC fiber composites are proposed cladding materials to improve the accident tolerance of commercial light water nuclear reactor fuel. To evaluate their viability, understanding the kinetics of corrosion under irradiation and high-temperature, high-pressure aqueous environment is critical. In the present work, the microstructure and mechanical properties of novel SiC fibers manufactured by Laser Chemical Vapor Deposition (LCVD) are introduced. The LCVD technology has control over microstructure and stoichiometry while allowing for high purity manufacturing, all key qualities needed in search of an optimum SiC fiber for nuclear energy applications. The isolated hydrothermal corrosion of commercially available carbon-rich Hi-Nicalon Type-S fibers is compared to the LCVD stoichiometric and LCVD silicon-rich fibers. Autoclave testing was carried out at 310°C and 14 MPa in the absence of irradiation. In a separate study, the effect of gamma irradiation on the fibers in the room-temperature environment was analyzed. It was observed from the experiments that the dissolution of the fibers was highly dependent on the stoichiometric ratio, fiber surface morphology and thermal pre-treatment of fibers. Contrary to previous findings, fiber dissolution was also visible under low-temperature gamma irradiation in aqueous environment with LCVD fibers showing lower dissolution.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Failure evaluation of neutron-irradiated SiC/SiC composites by underwater acoustic emission

Here, understanding the statistical properties of mechanical properties of non-irradiated and neutron-irradiated SiC/SiC composites is essential for component design. This study aims to evaluate the detailed damage accumulation behavior of composites focusing on two fracture parameters: proportional limit stress (PLS) and acoustic emission (AE) onset stress. The developmental underwater AE technique, which is benefit in non-contact in-situ failure monitoring method during mechanical testing and in handle of the irradiated material, was first applied to evaluate damage accumulation behavior. Two types of chemical vapor infiltration SiC/SiC composites were used: one reinforced with Hi-Nicalon Type-S SiC fiber and one reinforced with Tyranno-SA3 SiC fiber in the form of satin-woven 2D fabrics with pyrolytic carbon interface. Neutron irradiation in the High Flux Isotope Reactor at Oak Ridge National Laboratory reached a fluence of 30 dpa at a temperature of 620–670°C. Four-point flexural tests were conducted to evaluate post-irradiation strength. Weibull statistics did not suggest marked degradation of composite strength. Detailed failure behavior evaluated by AE demonstrated no irradiation-induced change of the AE onset stress (i.e., crack initiation equivalent stress). Failure probability analysis suggests that increasing the reliability of composites (i.e., the Weibull modulus rather than strength itself) is essential to expanding the design margin and benefiting from a probabilistic design approach.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Effects of high-dose neutron irradiation at light-water reactor relevant temperature on the mechanical properties of SiC/SiC composites

For this study, the neutron dose-dependent evolutions and the underlying mechanisms of properties of SiC fiber-reinforced SiC matrix (SiC/SiC) composites at a temperature relevant to light-water reactors (∼600 K) were investigated and analyzed. Chemical vapor infiltrated (CVI) SiC/SiC composites reinforced with Hi-Nicalon Type S or Tyranno SA3 fiber were neutron-irradiated to doses up to 30 dpa. The irradiated composites retained their flexural strengths. The thermal diffusivity and dimensional changes were mostly retained from 2.0 to 30.2 dpa. Discrepancies in irradiation responses among CVI SiC/SiC composites from different sources were found. Additional microstructural analysis using Raman spectroscopy and numerical analysis on irradiation effect on residual stress were used to explain how the microstructural variables, especially of carbon interphases, affect the mechanical properties in the 30–40 dpa dose range.

Continuous fiber-reinforced ceramic matrix composi↗

DOE OSTI2020

Nuclear Data Sheets for A=212

Spectroscopic data for all nuclei with mass number A=212 have been evaluated and the corresponding level schemes from radioactive decay and reaction studies are presented. Highlights from this evaluation include the first observation of 212 Hg by 2010Al24 and the first measurement of the ground state half-life by 2012Be28and 2016Ca25. The first measurement of the β - decay of 212 Tl populating excited states in 2 12 Pb has been per-formed by 2014Mo02. Knowledge of excited levels and their half-lives in 212 Po has been significantly extended in the transfer reaction studies of 2010As01, 2010As03 and 2016Ko03, 2017Ko38. A new (9 - )isomer which α decays in 212 At was observed by 2007Ku30. The level scheme of 212 Rn was significantly extended through the(HI,xnγ) reaction studies of 2009Dr12 and 2008Dr01. New levels in 212 Ra were identified in a transfer reaction experiment by 2018Pa04. Finally, the α decay of both the ground state and an isomer in 216 U populating 212 Thwas reported for the first time by 2015Ma37 and 2015De22

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Nuclear Data Sheets for A=123

Experimental nuclear structure and decay data are evaluated for all of 15 known nuclides of mass 123 (Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce). For each nuclide, detailed evaluated spectroscopic information is presented in each reaction and decay, and the best values combining all available data are recommended for level properties, γ and β radiations, and other spectroscopic properties. No excited states have been identified in 123 Ru, 123 Rh and 123 Pd. For 123 Ag, the long-predicted 1/2 – β-emitting isomer has been identified at 60-keV by 2019Ch24 recently, resolving unknown excitation energies in the level scheme that was previously available only from isomeric decays of two isomers (202 ns and 393 ns) with the position and spin-parity of the former remaining unknown. Significant discrepancies exist between data on high-spin sequences based on 11/2 (–) isomer in 123 Cd (2002Hw01 and 2016Re05), which needs to be resolved with further experimental investigation. In 123 Cs, the 114-ns isomer as the πg 9/2 bandhead proposed at 231.6+x by 2000Gi12 has been resolved by 2004Si26 and 2004Si27 to be the 328-keV level that is proposed by 2000Gi12 as a separate level. Excited states in 123 La and 123 Ce have only been studied via (HI, xnγ) reactions, with their base levels and thus excitation energies remaining unknown. The β– decay schemes for daughter nuclide 123 Cd, 123 In and 123 Sn and the ε decay schemes for 123 Xe, 123 Cs and 123 Ba are considered incomplete due to large gaps between the highest observed excited levels and the Q-values. 123 Sn, 123 Sb, 123 Te and 123 I are the most extensively studied nuclides via various reactions and decays. Furthermore, this work supersedes earlier full evaluations of A=123 by 2004Oh11, 1993Oh12, 1980Ta02 and 1972Au10.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Nuclear Structure and Decay Data for A=169 Isobars

Experimental data pertaining to all nuclei with mass number A=169 (Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt) have been evaluated. Level schemes from both radioactive decay and reaction studies are presented, along with associated tables of experimental data and adopted properties for levels and γ rays. The present evaluation for A=169 supersedes the 2008 evaluation, 2008Ba31, by C.M. Baglin. A few highlights of this evaluation: More extensive work on ε decay from 169W is needed and new experimental work will be required to resolve a discrepancy between the J π values deduced for a 180-keV level in 169Ta based on extensive band structure from (HI,xnγ) work (J π =1/2−) and TDPAD measurements (J=5/2). Low lying states of 169Os were studied via fine structure of 173Pt α decay in 2014ThZZ. The Eαs feeding the g.s. of 169Os in 2008Ba31 are separated well into two consistent groups to feed the g.s. and the newly proposed state at 34.84 keV. Based on the studies of 2014ThZZ and 2021Zh52, the g.s. spin-parity assignment of 169Os has been proposed to be (7/2−) from (5/2−). The 169Ir g.s. half-life and alpha emission branching reported in 2012Th13 from 173Au α decay measurements are preferred over the values in 2005Sc22. The reported half-life value in 2005Sc22 for 169Ir g.s. is discrepant and the research work was carried out in the same lab of 2012Th13.

Basunia, M Shamsuzzoha↗

DOE OSTI2021

Indole-3-carbinol ameliorates necroptosis and inflammation of intestinal epithelial cells in mice with ulcerative colitis by activating aryl hydrocarbon receptor

Highlights: • AHR activated by I3C plays an important role in protecting IECs from necroptosis and inflammation, in vivo and in vitro. • AHR could ubiquitinate RIPK1, promote IAPs expression and inhibit NF-κB activation in NCM460 cells. • I3C is a good candidate as a natural product to prevent and treat UC. Ulcerative colitis (UC) is a disease characterized by inflammation and disruption of the intestinal epithelial barrier. Necroptosis plays a critical role in disease progression. Indole-3-carbinol (I3C), a natural dietary agonist of aryl hydrocarbon receptor (AHR), has shown alleviating effects on UC. However, its mechanisms of action have not been comprehensively elucidated. Therefore, we aimed at investigating the protective role of I3C in DSS-induced colitis mice models. I3C significantly ameliorated body weight loss, colon length shortening and colonic pathological damage in colitis mice, reduced disease activity index (DAI) and histological (HI) scores, as well as alleviated colonic necroptosis and inflammation. In vitro, I3C attenuated necroptosis and inflammation of colonoids and NCM460 cells. AHR, activated by I3C, inhibits activation of receptor-interacting protein kinase 1 (RIPK1) and the subsequent assembly of necrosome in a time-dependent manner, as well as suppressing NF-κB activation and decreasing TNF-α, IL-1β, IL-6 and IL-8 expression. Silencing of AHR aggravated necroptosis and inflammation of NCM460 cells, and did not be ameliorated by I3C. Furthermore, AHR activation induces the expression of inhibitor of apoptosis proteins (IAPs) and the ubiquitination of RIPK1. In conclusion, I3C exerts a protective effect in DSS-induced colitis mice models by alleviating the necroptosis and inflammation of IECs through activating AHR.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole–2-Particle Excitations and Three-Body Clusters

The double ionization potential (DIP) equation-ofmotion (EOM) coupled-cluster (CC) method with 4-hole−2- particle (4h-2p) excitations on top of the CC with singles, doubles, and triples calculation, abbreviated as DIP-EOMCCSDT(4h-2p), along with its perturbative DIP-EOMCCSD(T)(a)(4h-2p) approximation, are extended to a relativistic four-component (4c) framework. In addition, we introduce and test a new computationally practical DIP-EOMCC approach, which we call DIPEOMCCSD( T)(ã)(4h-2p), that approximates the treatment of 4h- 2p correlations within the DIP-EOMCCSD(T)(a)(4h-2p) method and reduces the $\mathcal{N}$ 8 scaling characterizing DIP-EOMCCSDT(4h- 2p) and DIP-EOMCCSD(T)(a)(4h-2p) to $\mathcal{N}$ 7 with the system size $\mathcal{N}$. Further improvements in computational efficiency are obtained using the frozen natural spinor (FNS) approximation to reduce the numbers of unoccupied spinors entering the correlated steps of the DIP-EOMCC calculations according to a well-defined occupation-number-based threshold. The resulting 4c-FNS-DIPEOMCC approaches are used to compute DIPs for the series of inert gas atoms from argon to radon as well as the vertical DIPs in Cl 2 , Br 2 , HBr, and HI, which have been experimentally examined in the past. We demonstrate that, when using complete basis set extrapolations and FNS truncation threshold of 10 −4.5 , the 4c-FNS-DIP-EOMCCSD(T)(ã)(4h-2p) calculations are capable of predicting DIPs in agreement with experimental data, improving upon their nonrelativistic and spin-free scalar-relativistic counterparts, particularly when examining DIPs characterized by stronger spin−orbit coupling effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Novel Application of Machine Learning Techniques for Rapid Source Apportionment of Aerosol Mass Spectrometer Datasets

In this work, we apply machine learning approaches sparse multinomial logistic regression to classify aerosol mass spectrometer (AMS) unit mass resolution (UMR) data followed by an ensemble regression technique for source apportionment of organic aerosols (OA). The classifier was trained on 60 well characterized laboratory and positive matrix factorization (PMF) deconvolved reference spectra to identify eight OA types. These include four laboratory-derived secondary organic aerosol (SOA) spectra, which include isoprene photooxidation SOA, isoprene epoxydiols (IEPOX) SOA, a monoterpene SOA type that includes a-pinene and ß-pinene SOA, and aromatic SOA from oxidation of naphthalene and m-xylene precursors, as well as PMF deconvolved spectra for three primary organic aerosol (POA) types, namely, hydrocarbon-like organic aerosol (HOA), biomass burning organic aerosol (BBOA), and cooking OA (COA), and a more oxidized oxygenated OA type (MO-OOA). A 5-fold cross-validation strategy, repeated 10 times, was used to assess the classifier’s performance. The classifier had high classification accuracy for COA, aromatic SOA, and isoprene SOA spectra but incorrectly classified ~9% by number of MO-OOA spectra as BBOA, 12% of BBOA spectra as HOA (and vice versa), and 18% of IEPOX-SOA spectra as aromatic SOA. Next, an ensemble regression model was trained on an artificially generated dataset consisting of mixtures of different OA types to assess its ability to predict fractional mass abundances from classification probabilities of various OA species obtained from the multinomial logistic regression classifier trained on the reference spectra. Ultimately, the proposed approach was applied for source apportionment of aircraft-based AMS measurements of OA UMR spectra during the HI-SCALE field campaign. On two representative days (May 6th and 18th, 2016), the algorithm determined that ~50-60% of OA by mass was MO-OOA, which represented a highly aged organic aerosol mixture from different sources. On both days, BBOA was determined to contribute less than 10% to OA by mass. However, on May 18th, the aromatic SOA fraction was higher compared to that on May 6th. The proposed approach is capable of rapidly analyzing AMS data in real time, making it suitable for applications where rapid source apportionment of AMS OA spectra is desirable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

13 C ENDOR Characterization of the Central Carbon within the Nitrogenase Catalytic Cofactor Indicates That the CFe 6 Core Is a Stabilizing “Heart of Steel”

Substrates and inhibitors of Mo-dependent nitrogenase bind and react at Fe ions of the active-site FeMo-cofactor [7Fe–9S–C–Mo–homocitrate] contained within the MoFe protein α-subunit. The cofactor contains a CFe 6 core, a carbon centered within a trigonal prism of six Fe, whose role in catalysis is unknown. Targeted 13 C labeling of the carbon enables electron-nuclear double resonance (ENDOR) spectroscopy to sensitively monitor the electronic properties of the Fe–C bonds and the spin-coupling scheme adopted by the FeMo-cofactor metal ions. Here this report compares 13 CFe 6 ENDOR measurements for (i) the wild-type protein resting state (E 0 ; α-Val 70 ) to those of (ii) α-Ile 70 , (iii) α-Ala 70 -substituted proteins; (iv) crystallographically characterized CO-inhibited “hi-CO” state; (v) E 4 (4H) Janus intermediate, activated for N 2 binding/reduction by accumulation of 4[ e– /H + ]; (vi) E 4 (2H)* state containing a doubly reduced FeMo-cofactor without Fe-bound substrates; and (vii) propargyl alcohol reduction intermediate having allyl alcohol bound as a ferracycle to FeMo-cofactor Fe6. All states examined, both S = 1/2 and 3/2 exhibited near-zero 13 C isotropic hyperfine coupling constants, $^Ca$ = [-1.3 ↔ +2.7] MHz. Density functional theory computations and natural bond orbital analysis of the Fe-C bonds show that this occurs because a (3 spin-up/3 spin-down) spin-exchange configuration of CFe 6 Fe-ion spins produces cancellation of large spin-transfers to carbon in each Fe–C bond. Previous X-ray diffraction and DFT both indicate that trigonal-prismatic geometry around carbon is maintained with high precision in all these states. The persistent structure and Fe–C bonding of the CFe 6 core indicate that it does not provide a functionally dynamic (hemilabile) “beating heart”-instead it acts as “a heart of steel”, stabilizing the structure of the FeMo-cofactor-active site during nitrogenase catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Fine-Scale Variability of Observed and Simulated Surface Albedo Over the Southern Great Plains

Surface albedo can be highly variable in both space and time. The Department of Energy’s Holistic Interactions of Shallow Clouds, Aerosols, and Land-Ecosystems (HI-SCALE) field study provides a unique opportunity to characterize the variability over the Southern Great Plains of the United States using integrated tower, aircraft, and satellite observations of the surface albedo and Normalized Difference Vegetation Index (NDVI). The primary advantage of the aircraft and satellite observations is the ability to examine the spatial distribution of surface albedo and NDVI over a large area, while the tower measurements have the ability to examine both diurnal and day-to-day variability at a single location. In general, consistency was found between both the broadband (BB) albedo and NDVI measured from the surface, air and space. There was a small increase from 0.186 to 0.194 in the aircraft BB surface albedo between May and September (about 4% change), while the MODIS black-sky BB surface albedo increased from 0.151 to 0.166 over the same period (about 10% change) while the standard deviations in the aircraft and MODIS BB albedo were similar. The largest seasonal differences in both the aircraft BB albedo and NDVI were found for areas with winter wheat or forest, while areas with pasture or grasses showed a smaller seasonal diversity. The Weather Research and Forecasting (WRF) model was used to simulate the BB surface albedo. In comparison with the aircraft and satellite observations, the WRF-simulated BB surface albedo had no seasonal change and a much narrower distribution.

Berg, Larry K.↗

DOE OSTI2020

Characterization of Surface Heterogeneity-Induced Convection Using Cluster Analysis

Land-atmosphere interactions and boundary layer processes often control the formation of shallow clouds and subsequently deep convective precipitation over the Southern Great Plains. In this study, we examine the impacts of large-scale advection on the cloud populations and land-atmospheric coupling observed during the Holistic Interactions of Shallow Clouds, Aerosols, and Land-Ecosystems (HI-SCALE) field campaign in 2016. In this work, we performed two Large Eddy Simulations (LES) using the Weather Research and Forecasting Model for a day in which the transition from clear-sky to shallow precipitating clouds and isolated deep convection was observed. The control simulation reproduced the overall distribution of cloud populations by using realistic soil conditions with an interactive land model. In the sensitivity simulation where large-scale advection is removed, a strong relationship between the land and boundary layer is found. To study the timing, location, and intensity of convective initiation and the relationship of clouds with land surface properties, a cluster analysis of equivalent potential temperature is performed for the simulation without large-scale advection. That analysis shows that convective clouds first form over regions with higher surface sensible heat flux. Precipitation from those convective clouds likely triggers new updrafts nearby about two hours later through the lifting associated with cold pools. Furthermore, the cluster analysis also shows that in addition to the spatial pattern of soil moisture, land use and soil texture in western Oklahoma also influence the location of convective initiation.

54 ENVIRONMENTAL SCIENCES↗