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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Nanoscale Mg–B via Surfactant Ball Milling of MgB 2 : Morphology, Composition, and Improved Hydrogen Storage Properties

Metal borides have attracted the attention of researchers due to their useful physical properties and unique ability to form high hydrogen-capacity metal borohydrides. We demonstrate improved hydrogen storage properties of a nanoscale Mg–B material made by surfactant ball milling MgB 2 in a mixture of heptane, oleic acid, and oleylamine. Transmission electron microscopy data show that Mg–B nanoplatelets are produced with sizes ranging from 5 to 50 nm, which agglomerate upon ethanol washing to produce an agglomerated nanoscale Mg–B material of micron-sized particles with some surfactant still remaining. X-ray diffraction measurements reveal a two-component material where 32% of the solid is a strained crystalline solid maintaining the hexagonal structure with the remainder being amorphous. Fourier transform infrared shows that the oleate binds in a “bridge-bonding” fashion preferentially to magnesium rather than boron, which is confirmed by density functional theory calculations. The Mg–B nanoscale material is deficient in boron relative to bulk MgB 2 with a Mg–B ratio of ~1:0.75. The nanoscale MgB 0.75 material has a disrupted B–B ring network as indicated by X-ray absorption measurements. Hydrogenation experiments at 700 bar and 280 °C show that it partially hydrogenates at temperatures 100 °C below the threshold for bulk MgB 2 hydrogenation. In addition, upon heating to 200 °C, the H–H bond-breaking ability increases ~10-fold according to hydrogen–deuterium exchange experiments due to desorption of oleate at the surface. This behavior would make the nanoscale Mg–B material useful as an additive where rapid H–H bond breaking is needed.

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

Revealing Three-Dimensional Morphology in Nanoporous Gold Using Three-Dimensional X-Ray Fresnel Coherent Diffractive Imaging Tomography

Nanoporous metals fabricated by dealloying have a unique bi-continuous, sponge-like porous structure with ultra-high surface area. The unique properties of these materials, especially nanoporous gold, have numerous potential applications in sensors and actuators and in energy-related applications such as catalytic materials, super-capacitors, and battery supports. The degree of porosity and size of the metal ligaments are critical parameters that determine many properties and thus govern the functionalities of nanoporous metals in many applications including energy storage and conversion. Additionally, we used Fresnel coherent diffractive imaging combined with tomographic reconstruction to quantify the nanoscale three-dimensional spatial distribution and homogeneity of the porosity and ligament size within a bulk sample of nanoporous gold. The average porosity and its standard deviation along the axial direction through the sample were determined, as well as the characteristic feature size and its standard deviation. The result shows that free corrosion is an effective way to create homogeneous nanoporous metals with sample sizes on the order of 1 µm.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Advances in Regioselective Functionalization of Endohedral Metallofullerenes †

Comprehensive Summary Endohedral metallofullerenes (EMFs) are a family of molecules with metal clusters or ions encapsulated inside a fullerene cage. Their unique structures provide a powerful interface for organic chemists to manipulate metal elements. Over a decade ago, many reactions on empty fullerenes were adopted for EMFs, resulting in a series of reactions that are well‐established and reviewed in the literature. In recent years, new topics have emerged in EMF chemistry. First, new addition reactions were developed, notably some that are not based on known empty‐fullerene reactions. Second, considerable progress has been made on regioselective multi‐additions on EMFs. Finally, EMFs have been covalently conjugated with fullerene C 60 to form functional materials. This Recent Advances article will focus on these new developments and discuss their implication for future directions of EMFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Combining ToF‐SIMS and Multivariate Analysis to Resolve Active Sites on Ni‐Based HER Catalysts

Unambiguous identification of active sites in heterogeneous catalysis remains a major challenge, particularly for materials with ultrathin, chemically mixed surface layers. Here, we demonstrate a generalizable approach that combines time-of-flight secondary ion mass spectrometry (ToF-SIMS) with multivariate statistical analysis (principal component analysis [PCA] and multivariate curve resolution [MCR]) to resolve catalytically relevant motifs at the nanoscale. Using Ni electrodes as a model system, PCA distinguished hydroxide-enriched domains from oxide- and metal-rich regions, while MCR decomposed depth profiles and 3D images into hydroxide, oxide, and metallic layers with nanometer resolution. A unique secondary-ion fragment, NiO 3 H 3 − (m/z 108.94), emerged as a marker of hydroxide-rich environments and correlated with hydrogen evolution reaction (HER) activity across a series of Ni electrodes. Complementary density functional theory (DFT) calculations revealed that Ni(OH) 2 clusters adjacent to metallic Ni offer the most favorable water dissociation energetics, establishing the structural origin of the marker. While illustrated here for Ni-based HER, this workflow provides a broadly applicable framework to isolate and rank near-surface patterns that govern catalytic activity, thereby extending ToF-SIMS from a qualitative probe to a predictive tool for active site identification.

HER active sites↗
DOE OSTI2021

J-PLUS: Systematic impact of metallicity on photometric calibration with the stellar locus

Here, we present the photometric calibration of the twelve optical passbands for the Javalambre Photometric Local Universe Survey (J-PLUS) second data release (DR2), comprising 1088 pointings of two square degrees, and study the systematic impact of metallicity on the stellar locus technique. The [Fe/H] metallicity from the Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST) for 146 184 high-quality calibration stars, defined with signal-to-noise ratio larger than ten in J-PLUS passbands and larger than three in Gaia parallax, was used to compute the metallicity-dependent stellar locus (ZSL). The initial homogenization of J-PLUS photometry, performed with a unique stellar locus, was refined by including the metallicity effect in colors via the ZSL. The variation of the average metallicity along the Milky Way produces a systematic offset in J-PLUS calibration. This effect is well above 1% for the bluer passbands and amounts 0.07, 0.07, 0.05, 0.03, and 0.02 mag in u, J0378, J0395, J0410, and J0430, respectively. We modeled this effect with the Milky Way location of the J-PLUS pointing, also providing an updated calibration for those observations without LAMOST information. The estimated accuracy in the calibration after including the metallicity effect is at 1% for the bluer J-PLUS passbands and below for the rest. Photometric calibration with the stellar locus technique is prone to significant systematic bias in the Milky Way for passbands bluer than λ = 4500 Å. The calibration method for J-PLUS DR2 reaches 1–2% precision and 1% accuracy for 12 optical filters within an area of 2176 square degrees.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Harnessing biological applications of quantum materials: opportunities and precautions

Since the discovery of graphene, research on two-dimensional (2D) quantum materials has generated a plethora of novel materials with the potential to significantly change our lives. Owing to their unique quantum, electronic, and excitonic properties, biosensing and bio-imaging are two specific areas where these quantum materials have started to make a large impact. This article provides a holistic overview into the properties, synthesis methods, biological applications, and toxicology studies of commonly studied quantum materials. Recent research into the biological applications of graphene and transition metal dichalcogenides is highlighted and their unique electronic properties are explored. Though tremendous research is generated in discovering new 2D materials, toxicology studies in the area are lacking. Historically, toxicology studies have lagged significantly behind new material discovery often with dire consequences. The product development cycle of polymeric materials is a testament to the negative consequences of having a reactionary approach to toxicology. With 2D materials set to become a widespread part of everyday life in the near future, we comment on the need for a proactive approach to examining and understanding their toxicology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Charge Transfer and Recombination Pathways through Fullerene Guests in Porphyrin-Based MOFs

Porphyrin-based metal–organic frameworks (MOFs) offer a unique platform for building porous donor–acceptor networks that exhibit long-lived charge separation and transport upon incorporation of electron acceptor guest species. Here, in this work, porphyrin-based MOFs, PCN-222(H 2 ) and PCN-222(Zn), synthesized as nanoparticle suspensions, are successfully infiltrated with fullerene acceptor molecules, C 60 or PC 61 BM, in both polar and nonpolar solvent environments. The location and relative binding strength of these guest species are evaluated through a combination of N 2 physisorption measurements, photoluminescence quenching, and UV–vis absorption titration experiments. Semiempirical tight binding calculations are used to screen potential locations of the fullerene guest within the MOF pores, and hybrid density functional theory (DFT)-computed interaction energies confirm the energetically favorable positions. The fundamental photophysics of these donor–acceptor host–guest combinations are probed using ultrafast transient absorption spectroscopy. Sub-picosecond electron transfer involving initial exciplex population is observed, with slow charge recombination lifetimes on the order of τ ~1 ns for all systems in both dimethylformamide and 1,4-dioxane. Charge recombination occurs through population of fullerene and/or framework porphyrin triplet states depending on the porphyrin metalation status. The photophysics of the fullerene-loaded MOFs are discussed in the context of relevant porphyrin–fullerene donor–acceptor molecules to highlight the unique role of the framework environment in dictating photoinduced electron transfer and decay pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Identifying Challenges in Safeguards for Metallic Fuel Fabrication Facilities

As new advanced reactors gain popularity, there is an increasing interest in metallic fuel fabrication for fast reactors. While metallic fuels themselves are not a new idea, as many of the first reactors employed metallic fuels, new designs, compositions, and fabrication methods are appearing throughout the nuclear community. As the interest grows and facilities are constructed, both domestic and international safeguards will need to be heavily involved to support safeguards-by-design (SBD) measures from the start. This work compiles a review of historical and modern fuel types and fabrication methods, fabrication processes, safeguards gaps, and potential safeguards solutions. Metallic nuclear fuel types have been around for many decades and were included in some of the first reactors including the Experimental Breeder Reactor (EBR)-I and -II, the Fermi 1 reactor, the Integral Fast Reactor (IFR), and the Dounreay Fast Reactor (DFR). These reactors used various compositions including pure uranium (U) metal, U-zirconium (Zr) alloys, plutonium (Pu)-aluminum (Al) alloys, U-fissium (Fs) alloys, U-Pu-Zr alloys, and U-molybdenum (Mo) alloys [1, 2, 3, 4, 5]. These small alloying additions are included to improve the material properties of the pure U metal. The alpha-phase U (stable below 661C) suffers elongation in one direction causing grain boundary cracking and increasing creep rate due to irradiation growth, thermal cycling, and preferential crystal orientation. It is ideal to utilize the gamma-phase U (typically stable above 769C) by adding small amounts of alloying elements such as Zr or Mo to stabilize this phase down to room temperature [3]. Additionally, some research has been focused on U with transuranic (TRU) elements present, typically coming from the used fuel recycling process. Including these elements in fast reactor fuel can aid in the reduction of nuclear waste by burning minor long-lived actinides. However, the additions of TRU elements can cause concerns to arise when trying to fabrication or safeguard metallic fuels. A typical metallic fuel element is shown in Figure 1. Sodium is added into the cladding to create a thermal bond between the fuel slug and cladding wall. The fuel slug is then inserted and the end plug is welded on to the top of the fuel element. A gas plenum is left to create a headspace for gaseous fission products to escape rather than continue to build in the fuel itself [1, 5]. Other fuel element geometries exist as well, such as the Lightbridge twisted cruciform geometry shown in Figure 2 [6]. This design allows for better cooling performance and provides room for fuel rod swelling without impacting the fuel rod diameter. There are many different fabrication methods for metallic fuels, which is one of the many benefits of these fuel types. Many of these fabrication methods are relatively easy and cost-efficient. The most popular fabrication method is injection casting, sometimes called vacuum induction melting (VIM), shown in Figure 3 [4, 8, 9, 7, 10]. This method was largely used for EBR-II fuel fabrication. The injection casting system is contained inside of a vessel consisting of a Y2O3-coated graphite crucible surrounded by an induction coil with ZrO2-coated quartz molds suspended above the crucible. The fuel feedstock is placed inside of the graphite crucible and melted using the induction furnace. The induction furnace utilizes a dual frequency with the high frequency melting the feedstock and the low frequency causing stirring of the melted feedstock to form a homogeneous mixture. The mixture is heated to approximately 1600C in an argon environment. The vessel is evacuated and then the quartz molds are lowered into the graphite crucible containing the molten metal and the vessel is repressurized to inject the metal fuel upwards into the molds. The molds are removed and then shattered to release the fuel slugs. This fabrication method was used to fabricate 39,000 metallic fuel pins for EBR-II. While injection casting has been the most common metallic fuel fabrication method throughout the decades, many other methods have been explored including low-pressure gravity casting, microwave casting, continuous casting, centrifugal casting, coextrusion, and many others [11, 12, 8, 13, 14, 15]. Some of these methods aim to mitigate challenges that arise with americium (Am) volatilization during the casting process for TRU-containing fuel feedstocks, an issue with injection casting. Coextrusion is one of the methods explored at the Idaho National Laboratory (INL) and has been utilized for the initial fabrication tests of Lightbridge's unique fuels, as well as other metallic fuels with cladding coextruded. In this process, large billets are formed and machined and then inserted into a molten salt bath for approximately 30 minutes. The billets are then loaded into the extrusion press and extruded. This process can be seen in Figure 4 [15].

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Hybrid Metal Halides: Advancing Optoelectronic Materials (Final Technical Report)

Hybrid metal halides, particularly main group halide perovskites, are a unique class of materials that offer exceptional optoelectronic properties along with a remarkable materials design space. Initial research on this class of materials was driven by the ability of the prototype hybrid 3D perovskite-structured compound methylammonium lead iodide to function as the active layer in thin film solar cells. It is now known that this class of materials comprise a large family with tunable band gaps, relatively high charge carrier mobilities in both single crystal and polycrystalline forms, and relatively low concentrations of (deleterious) electrically active states within the band gap. Beyond applications in solar cells, the potential of these materials has been extended to emitters in light emitting diodes, and active components of radiation detectors. Complementing new functionality, the design space for hybrid metal halides continues to increase with discovery of new structural motifs. In this project, the combination of organic and inorganic functionalities has been employed to open pathways to the design and synthesis new, functional hybrid metal halides. Beyond the simple perovskites, Ruddlesden-Popper and Dion-Jacobsen compounds, and other variants, such as the newly advanced “hollow” perovskites have been studied. The materials have provided routes to understanding the unique electronic properties of hybrid metal halides because of their natural quantum well structures as well as other means of controlling band gaps and band dispersions. Understanding these materials, including the design rules for their formation, their structures and compositions in bulk and in thin films form, and the role of local (non-crystallographic) structure has an important aspect of this endeavor. The goal of advancing new materials and new fundamental understanding within this deceptively simple, yet fascinating class of compounds, so richly endowed with interesting and useful functionality, has been fulfilled.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Self‐Assembly and Oriented Growth of Conductive Ni‐CAT‐1 Metal‐Organic Framework at Solid–Liquid Interfaces

Abstract Two‐dimensional (2D) conductive metal‐organic frameworks (MOF) represent a unique class of electrode materials with high capacity and power density. Understanding molecular mechanisms and pathways for heterogeneous nucleation of 2D π‐conjugated MOFs is highly desirable for controlling the structure and properties of conductive MOFs on solid substrates. Herein, a systematic study of nucleation and growth of 2D π‐conjugated Ni‐catecholate (Ni‐CAT‐1) MOFs on highly oriented pyrolytic graphite (HOPG) and copper substrates is reported. It is discovered that the nucleation density and growth kinetics of the MOF film can be controlled by varying substrate interactions with the organic linker. Specifically, π–π interactions between the linker and the HOPG dictate lower nucleation density, whereas π–metal interactions between the linker and the copper substrate dictate faster nucleation and higher nucleation densities. These studies reveal the key mechanism for Ni‐CAT‐1 nucleation on different surfaces and provide insights into interfacial control over the growth of other 2D π‐conjugated MOF films on solid substrates to inform synthesis of functional materials.

2D materials↗
DOE OSTI2022

Electronically-coupled redox centers in trimetallic cobalt complexes

Synthesis and isolation of molecular building blocks of metal–organic frameworks (MOFs) can provide unique opportunities for characterization that would otherwise be inaccessible due to the heterogeneous nature of MOFs. Herein, we report a series of trinuclear cobalt complexes incorporating dithiolene ligands, triphenylene-2,3,6,7,10,11-hexathiolate (THT) (1 3+ ), and benzene hexathiolate (BHT) (2 3+ ), with 1,1,1,-tris(diphenylphosphinomethyl)ethane (triphos) employed as the capping ligand. Single crystal X-ray analyses of 1 3+ and 2 3+ display three five-coordinate cobalt centers bound to the triphos and dithiolene ligands in a distorted square pyramidal geometry. Cyclic voltammetry studies of 1 3+ and 2 3+ reveal three redox features associated with the formation of mixed valence states due to the sequential reduction of the redox-active metal centers (Co III/II ). Using this electrochemical data, the comproportionality values were determined for 1 and 2 (log K c = 1.4 and 1.5 for 1, and 4.7 and 5.8 for 2), suggesting strong resonance-stabilized coupling of the metal centers, with stronger electronic coupling observed for complex 2 compared to that for complex 1. Cyclic voltammetry studies were also performed in solvents of varying polarity, whereupon the difference in the standard potentials (ΔE 1/2 ) for 1 and 2 was found to shift as a function of the polarity of the solvent, indicating a negative correlation between the dielectric constant of the electrochemical medium and the stability of the mixed valence species. Spectroelectrochemical studies of in situ generated multi-valent (MV) states of complexes 1 and 2 display characteristic NIR intervalence charge transfer (IVCT) bands, and analysis of the IVCT transitions for complex 2 suggests a weakly coupled class II multi-valent species and relatively large electronic coupling factors (1700 cm –1 for the first multi-valent state of 2 2+ , and 1400 and 4000 cm –1 for the second multi-valent state of 2 + ). Here, density functional theory (DFT) calculations indicate a significant deviation in relative energies of the frontier orbitals of complexes 1 3+ , 2 3+ , and 3 + that contrasts those calculated for the analogous trinuclear cobalt dithiolene complexes employing pentamethylcyclopentadienyl (Cp*) as the capping ligand (Co 3 Cp* 3 THT and Co 3 Cp* 3 BHT, respectively), and may be a result of the cationic nature of complexes 1 3+ , 2 3+ , and 3 + .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Parametric Modeling and Economic Analysis of a 2MW th 3-Stream sCO 2 Heat Exchanger

Here, this paper presents the design and cost optimization of a novel 2MW th 3-stream sCO2 plate-fin heat exchanger. This heat exchanger design is unique in that it uses reduced metal oxide particle-to-sCO2 heat exchanger for cost-effective energy storage applications. The design uses low velocity, laminar air as the re-oxidizing reactant to transfer the heat of the re-oxidizing reaction to a sCO2 power loop. The design of the heat exchanger is based on a 2-D, 3-fluid plate/fin heat transfer model. The model parameterizes the size, shape, and number of passages of the heat exchanger to calculate the temperature profile, pressure drop, and fluid velocities of all three fluids. Global heat exchanger parameters such as the effectiveness and total heat transferred to the sCO2 are then calculated for overall performance. Due to the value and increased use of sCO2 heat exchangers in power cycles, a cost model of the system based on the unique high temperature/high pressure operating conditions was created using quotes from reference projects and market analysis. These quoted air-to-sCO2 heat exchangers are then processed using multiple weighting factors pertinent to heat exchanger design, including heat exchanger type, maximum temperature, differential pressures, fluids, duty, and more. These factors are then used in an exponential function in order to generate a parameterized cost curve. The design and cost of the heat exchanger are then optimized using the SMPSO genetic algorithm in Python. The optimization objectives for the system are to maximize the overall system effectiveness, including an air recuperator for preheating, and to minimize unit costs. Additional constraints are added to the system for the sCO2 and air pressure drops, air velocity to reduce particle entrainment, and the length and volume of the heat exchanger.

Cost Model↗
DOE OSTI2022

Exploring mechanistic routes for light alkane oxidation with an iron–triazolate metal–organic framework

In this work, we computationally explore the formation and subsequent reactivity of various iron-oxo species in the iron–triazolate framework Fe 2 (m-OH) 2 (bbta) (H2bbta = 1H,5H-benzo(1,2-d:4,5- d0)bistriazole) for the catalytic activation of strong C–H bonds. With the direct conversion of methane to methanol as the probe reaction of interest, we use density functional theory (DFT) calculations to evaluate multiple mechanistic pathways in the presence of either N 2 O or H 2 O 2 oxidants. These calculations reveal that a wide range of transition metal-oxo sites – both terminal and bridging – are plausible in this family of metal–organic frameworks, making it a unique platform for comparing the electronic structure and reactivity of different proposed active site motifs. Based on the DFT calculations, we predict that Fe 2 (m-OH)2(bbta) would exhibit a relatively low barrier for N 2 O activation and energetically favorable formation of an [Fe(O)] 2+ species that is capable of oxidizing C–H bonds. In contrast, the use of H 2 O 2 as the oxidant is predicted to yield an assortment of bridging iron-oxo sites that are less reactive. We also find that abstracting oxo ligands can exhibit a complex mixture of both positive and negative spin density, which may have broader implications for relating the degree of radical character to catalytic activity. In general, we consider the coordinatively unsaturated iron sites to be promising for oxidation catalysis, and we provide several recommendations on how to further tune the catalytic properties of this family of metal–triazolate frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Design of high-pressure iron Rayleigh–Taylor strength experiments for the National Ignition Facility

Iron is an important metal, scientifically and technologically. It is a common metal on Earth, forming the main constituent of the planet's inner core, where it is believed to be in solid state at high pressure and high temperature. It is also the main component of many important structural materials used in quasistatic and dynamic conditions. Laser-driven Rayleigh–Taylor instability provides a means of probing material strength at high pressure and high temperature. The unavoidable phase transition in iron at relatively low pressure induces microstructural changes that ultimately affect its strength in this extreme regime. This inevitable progression can make it difficult to design experiments and understand their results. Here, we address this challenge with the introduction of a new approach: a direct-drive design for Rayleigh–Taylor strength experiments capable of reaching up to 400 GPa over a broad range of temperatures. We use 1D and 2D hydrodynamic simulations to optimize target components and laser pulse shape to induce the phase transition and compress the iron to high pressure and high temperature. At the simulated pressure–temperature state of 350 GPa and 4000 K, we predict a ripple growth factor of 3–10 depending on the strength with minimal sensitivity to the equation of state model used. The growth factor is the primary observable, and the measured value will be compared to simulations to enable the extraction of the strength under these conditions. These experiments conducted at high-energy laser facilities will provide a unique way to study an important metal.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Charge-Separated and Lewis Paired Metal–Organic Framework for Anion Exchange and CO 2 Chemical Fixation

Charge-separated metal–organic frameworks (MOFs) are a unique class of MOFs that can possess added properties originating from the exposed ionic species. A new charge-separated MOF, namely, UNM-6 synthesized from a tetrahedral borate ligand and Co 2+ cation is reported in this paper. UNM-6 crystalizes into the highly symmetric P43n space group with fourfold interpenetration, despite the stoichiometric imbalance between the B and Co atoms, which also leads to loosely bound NO 3 – anions within the crystal structure. These NO 3 – ions can be quantitatively exchanged with various other anions, leading to Lewis acid (Co 2+ ) and Lewis base (anions) pairs within the pores and potentially cooperative catalytic activities. For example, UNM-6-Br, the MOF after anion exchange with Br – anions, displays high catalytic activity and stability in reactions of CO 2 chemical fixation into cyclic carbonates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Colossal Density-Driven Resistance Response in the Negative Charge Transfer Insulator MnS 2

A reversible density driven insulator to metal to insulator transition in high-spin MnS 2 is experimentally observed, leading with a colossal electrical resistance drop of $10^8$ Omega by 12 GPa. Density functional theory simulations reveal the metallization to be unexpectedly driven by previously unoccupied $S_{2}^{-2}$ $\sigma^{*}_{3p}$ antibonding states crossing the Fermi level. This is a unique variant of the charge transfer insulator to metal transition for negative charge transfer insulators having anions with an unsaturated valence. By 36 GPa the emergence of the low-spin insulating arsenopyrite ($P2_1/c$) is confirmed, and the bulk metallicity is broken with the system returning to an insulative electronic state.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Monthly Sewer Monitoring Report for LLNL Livermore Site, April 2020

Lawrence Livermore National Laboratory (LLNL) collects effluent samples from its sewer outfall at the B196 Sewer Monitoring Station (SMS). Effluent flow-proportional composite samples are collected at the SMS on a daily (midnight-to-midnight), weekly (Thursday through Wednesday), and “monthly” (composited from daily) basis; effluent grab samples are also collected each month at that same location. Certified contract laboratories analyzes these compliance samples, and results (Tables 1–3) are used to establish LLNL compliance with the 2019–2020 Wastewater Discharge Permit (Permit 1250) granted by the City of Livermore Water Resources Division (WRD). Supplemental analyses for biochemical oxygen demand (BOD) and total suspended solids (TSS) are performed onsite and reported (Table 4) for the calculation and assessment of sewer service charges. Quarterly, effluent is sampled for metals (24-hour composite) and cyanide (grab sample) concentrations (mg/L). The results are presented in Table 5. In addition to the sampling noted above, the SMS continuously monitors LLNL sewage effluent in real-time for flow rate, pH, metals, and radioactivity. Standard measurement methods are used to monitor flow and pH to determine permit compliance. Unique nonstandard analytical methods monitor for the presence of metals and radioactivity using x-ray fluorescence (XRF) and gamma spectroscopy, respectively. If an anomalous condition is detected by the monitoring system, an alarm activates LLNL’s Sewer Diversion Facility (SDF) and Livermore Water Reclamation Plant (LWRP) operators are notified that a potential release has occurred.

54 ENVIRONMENTAL SCIENCES↗