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DOE OSTI2023

Deep root activity overprints weathering of petrogenic organic carbon in shale

The oxidation of organic carbon in sedimentary bedrock (petrogenic OC, OC petro ) is increasingly recognized as a potential source of CO 2 to the atmosphere. Recent studies provide evidence for the mobilization and oxidation of OC petro in sedimentary bedrock during rock weathering. However, the mechanisms and rates remain uncertain, particularly where overlying soils and vegetation drive contemporaneous oxidation of recently fixed organic carbon. Here, in this study, we quantify OC petro weathering across a 16 m shale depth profile in a steep, rapidly eroding forested hillslope in the Northern California Coast Ranges. We report solid and gas phase radiocarbon and stable isotope analyses of samples extracted from specialized in-situ samplers, and a supporting laboratory incubation experiment of the shale regolith. OC petro is removed from the weathered bedrock at a rate of approximately 0.12 gC/m 3 yr, which is orders of magnitude lower than the rate of OC petro oxidation we achieved in the laboratory with crushed samples (557.1 gC/m 3 yr). This disparity occurs despite high O 2(g) content across the depth profile, indicating that physical accessibility of OC petro can regulate oxidative weathering. There is no direct radiocarbon evidence of OC petro oxidation in CO 2(g) across the upper 13 m of the weathering profile during both wet and dry seasons. Instead, vadose zone CO 2(g) production at the site is dominated by respiration of recently fixed carbon associated with deep rooting. OC petro is clearly mobilized across the vadose zone during weathering in this rapidly eroding, oxygen-rich, biologically dynamic hillslope, but at rates far below what can be measured given the contribution of root-derived CO 2(g) .

58 GEOSCIENCES↗

DOE OSTI2026

Cleavage at the nsp5–nsp6 site of SARS-CoV-2 main protease intermediate precursor is faster from a monomer than a dimer form

Our previous studies of severe acute respiratory syndrome coronavirus 2 main protease (MPro) precursor monomer indicate that the initial N-terminal nonstructural protein (nsp)4/nsp5 cleavage occurs intramolecularly, with a small fraction of the active site loop equilibrium being in the active state. To understand the influence of dimer formation of MPro upon N-terminal cleavage on the subsequent C-terminal nsp5/nsp6 intermolecular cleavage kinetics, the stepwise processing of a monomeric, inactive precursor containing the native terminal cleavage sites of MPro (MBP- (−6) MPro C145A(+3) -GB1-6H, 86.2 kDa) by mature WT MPro (MPro WT ) was investigated. Differential scanning fluorimetry and analytical ultracentrifugation measurements of various MPro constructs suggest that the C145A mutation decreases the dimer dissociation constant (K dimer ) by ∼26-fold, relative to WT C145 and H41A. The monomeric precursor’s nsp4–nsp5 site appears to saturate MProWT’s active sites and cleave faster, followed by a slower first-order cleavage at the C-terminal site. No detectable product resulting from the C-terminal cleavage is observed until most of the N-terminal cleavage is complete. The initial intermediate product (termed MPro C145A-IP ) is a homodimer with an estimated K dimer of <0.05 μM. In contrast, the first-order kinetics observed for the cleavage of the monomeric form of the intermediate product is at least 300 times faster than that of the dimer form. Room-temperature X-ray structure of the MPro C145A-IP –ensitrelvir complex is like that of the MPro WT –ensitrelvir complex and reveals a dynamic C-terminal region including MPro residues 302 to 306. These results are interpreted from the point of view of a mechanism in which nsp5–nsp6 cleavage may occur from a monomeric intermediate, and dimer formation restricts this cleavage.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

MOF-enabled confinement and related effects for chemical catalyst presentation and utilization

A defining characteristic of nearly all catalytically functional MOFs is uniform, molecular-scale porosity. MOF pores, linkers and nodes that define them, help regulate reactant and product transport, catalyst siting, catalyst accessibility, catalyst stability, catalyst activity, co-catalyst proximity, composition of the chemical environment at and beyond the catalytic active site, chemical intermediate and transition-state conformations, thermodynamic affinity of molecular guests for MOF interior sites, framework charge and density of charge-compensating ions, pore hydrophobicity/hydrophilicity, pore and channel rigidity vs. flexibility, and other features and properties. Collectively and individually, these properties help define overall catalyst functional behaviour. Here, this review focuses on how porous, catalyst-containing MOFs capitalize on molecular-scale confinement, containment, isolation, environment modulation, energy delivery, and mobility to accomplish desired chemical transformations with potentially superior selectivity or other efficacy, especially in comparison to catalysts in homogeneous solution environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Structure of a paramyxovirus polymerase complex reveals a unique methyltransferase-CTD conformation

Paramyxoviruses are enveloped, nonsegmented, negative-strand RNA viruses that cause a wide spectrum of human and animal diseases. The viral genome, packaged by the nucleoprotein (N), serves as a template for the polymerase complex, composed of the large protein (L) and the homo-tetrameric phosphoprotein (P). The ~250-kDa L possesses all enzymatic activities necessary for its function but requires P in vivo. Structural information is available for individual P domains from different paramyxoviruses, but how P interacts with L and how that affects the activity of L is largely unknown due to the lack of high-resolution structures of this complex in this viral family. In this study we determined the structure of the L–P complex from parainfluenza virus 5 (PIV5) at 4.3-Å resolution using cryoelectron microscopy, as well as the oligomerization domain (OD) of P at 1.4-Å resolution using X-ray crystallography. P-OD associates with the RNA-dependent RNA polymerase domain of L and protrudes away from it, while the X domain of one chain of P is bound near the L nucleotide entry site. The methyltransferase (MTase) domain and the C-terminal domain (CTD) of L adopt a unique conformation, positioning the MTase active site immediately above the poly-ribonucleotidyltransferase domain and near the likely exit site for the product RNA 5' end. Our study reveals a potential mechanism that mononegavirus polymerases may employ to switch between transcription and genome replication. This knowledge will assist in the design and development of antivirals against paramyxoviruses.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Integration of genome-scale metabolic model with biorefinery process model reveals market-competitive carbon-negative sustainable aviation fuel utilizing microbial cell mass lipids and biogenic CO 2

Producing scalable, economically viable, low-carbon biofuels or biochemicals hinges on more efficient bioconversion processes. While microbial conversion can offer robust solutions, the native microbial growth process often redirects a large fraction of carbon to CO 2 and cell mass. By integrating genome-scale metabolic models with techno-economic and life cycle assessment models, this study analyzes the effects of converting cell mass lipids to hydrocarbon fuels, and CO 2 to methanol on the facility’s costs and life-cycle carbon footprint. Results show that upgrading microbial lipids or both microbial lipids and CO 2 using renewable hydrogen produces carbon-negative bisabolene. Additionally, on-site electrolytic hydrogen production offers a supply of pure oxygen to use in place of air for bioconversion and fuel combustion in the boiler. To reach cost parity with conventional jet fuel, renewable hydrogen needs to be produced at less than $\$2.2$ to $\$3.1$/kg, with a bisabolene yield of 80% of the theoretical yield, along with cell mass and CO 2 yields of 22 wt% and 54 wt%, respectively. The economic combination of cell mass, CO 2 , and bisabolene yields demonstrated in this study provides practical insights for prioritizing research, selecting suitable hosts, and determining necessary engineered production levels.

09 BIOMASS FUELS↗

DOE OSTI2020

Tribal Renewable Energy: Bishop Paiute Tribe, Residential Solar Program Phase II (Final Report)

The project consisted of the design, installation, inspection, and interconnection of 35 grid-tied, solar electric systems, totaled 123 kW rated capacity, on qualified existing low-income single-family homes located within the Bishop Paiute Reservation, which provide at least 65-79% savings in displaced electricity. Tribal job trainees were hired for each installation, gaining valuable job experience. Additionally, each homeowner was educated on energy efficiency and renewable energy. The overall project goal was to deploy clean energy systems in order to achieve the Bishop Paiute Tribe’s long-term goals of energy self-sufficiency, environmental protection, and better lives for our Tribal members and community. The energy displaced was 82.4 percent of total electricity used (exceeding estimated 65-79%)or over 170,000 kWh/year generating approximately $1.29 million worth of power for low-income families over their lifespans, while eliminating an estimated 2,640 tons of greenhouse gas emissions. This reduction makes a significant difference on the reservation giving more families money to spend on other essential items, while reducing their carbon footprint in this beautiful mountain community. Also, implementing these 35 systems provided a approximately 132 hours of paid solar installation work for tribal members. Training and good paying jobs are scarce on the reservation and solar is the fastest growing industry in CA and this training offered our members a real chance to learn and then get paid. The program is very significant to the family who qualified, as most families fall below the federal poverty guidelines, and many are living paycheck to paycheck. Overall, the triple impact of the Bishop Paiute Tribe Residential Solar Program Phase II— affordable energy for low-income families, on-site clean energy production, and hands-on solar installation jobs for local workers—these all help build the Tribe’s energy, economic, environmental, and social self-sufficiency and sovereignty amongst the most needy on the Reservation

14 SOLAR ENERGY↗

DOE OSTI2021

Best Practices Handbook for the Collection and Use of Solar Resource Data for Solar Energy Applications: Third Edition

As the world looks for low-carbon sources of energy, solar power stands out as the single most abundant energy resource on Earth. Harnessing this energy is the challenge for this century. Photovoltaics, solar heating and cooling, and concentrating solar power (CSP) are primary forms of energy applications using sunlight. These solar energy systems use different technologies, collect different fractions of the solar resource, and have different siting requirements and production capabilities. Reliable information about the solar resource is required for every solar energy application. This holds true for small installations on a rooftop as well as for large solar power plants; however, solar resource information is of particular interest for large installations because they require substantial investment, sometimes exceeding 1 billion dollars in construction costs. Before such a project is undertaken, the best possible information about the quality and reliability of the fuel source must be made available. That is, project developers need reliable data about the solar resource available at specific locations, including historic trends with seasonal, daily, hourly, and (preferably) subhourly variability to predict the daily and annual performance of a proposed power plant. Without these data, an accurate financial analysis is not possible. Additionally, with the deployment of large amounts of distributed photovoltaics, there is an urgent need to integrate this source of generation to ensure the reliability and stability of the grid. Forecasting generation from the various sources will allow for larger penetrations of these generation sources because utilities and system operators can then ensure stable grid operations. Developed by the foremost experts in the field who have come together under the umbrella of the International Energy Agency’s Solar Heating and Cooling Task 46, this handbook summarizes state-of-the-art information about all these topics.

14 SOLAR ENERGY↗

DOE OSTI2021

Bishop Paiute's Residential Solar Program Phase III

The project consisted of the design, installation, inspection, interconnection and monitoring of 40 grid-tied solar electric systems, totaling up to 108 kW rated capacity, on qualified existing low-income single-family homes located within the Bishop Paiute Reservation. The systems are to provide at least 30-75% savings in displaced electricity totaling 175,000 kWh/year. After the DOE grant contract was signed, the Tribal Employment Rights Ordinance (TERO) board voted to reduce the tribal tax to work on the reservation for these low-income projects from 4% to 1%. This generous reduction was applied back into the community solar project and two additional tribal homes were added for a new total of 40 grid-tied solar electric systems, totaling up to 113 kW rated capacity (two more than originally planned) projects. Additionally, each homeowner was educated on energy efficiency and how solar works and saves them money. The estimated 75% savings on monthly electric bills brings financial relief to tribal homeowners and makes a significant difference on the reservation; giving low-income families money to spend on other essential items, while reducing their carbon footprint in this remote tribal reservation. The GRID IE program and this tribal project had a training component for tribal members to get free hands-on job training on 8 of the 40 homes. Those tribal members that came out to train with GRID IE could then be eligible for the “train to hire” portion of the program, on the remaining 32 homes. Overall, the triple impact of the Bishop Paiute Tribe Residential Solar Program Phase III—affordable energy for low-income families, on-site clean energy production, and hands-on solar installation jobs for local workers—these all help build the Tribe’s energy, economic, environmental goals and offers local self-sufficiency while supporting energy independence to the neediest on the Reservation.

14 SOLAR ENERGY↗

DOE OSTI2023

Bishop Paiute Single Family Solar Home Project: Phase 4 (Final Technical Report)

The Bishop Paiute Tribe is committed to energy efficiency, renewable energy, and environmental protection and has a vision to install solar energy systems on all buildings on the Reservation where technically feasible. Through completion of the Bishop Paiute Tribe Residential Solar Program – Phase 4, Bishop Paiute Tribe continued its successful model partnering with non-profit solar installer GRID Alternatives to advance its vision and build energy self-sufficiency on the Bishop Paiute Reservation. The Bishop Paiute Tribe Residential Solar Program – Phase IV deployed 67 kW-AC of new clean, renewable energy through grid-tied, net-metered rooftop solar electric systems installed on a total of 20 (one more than the planned 19) existing owner-occupied, single-family homes for low-income families on the Reservation. This represents nearly 14% of the Reservation’s total “unsolarized” homes. These systems were provided at no cost to the homeowners, who will also receive energy efficiency education to further reduce energy consumption and lower electric bills. GRID led a solar installation for three (3) of the homes where Tribal/community members, were given an opportunity in participating in on-the-roof trainings to gain new skills while installing solar for their low-income community members. Subcontractors through GRID Sub Contractor Partnership Program (GRID SPP) led solar installations for seventeen (17) of the homes. Each installation provided paid employment for a solar trainee trainees hired by the SPP subcontractors as entry level solar installers. It is estimated that the installed 67 kW-AC of solar will produce at least 120,000 kWh/year, displacing at least 30-75% of the 20 homes’ total electricity use for a combined system lifetime electricity cost savings for the low-income homeowners of about $\$$500,000. It is further estimated that the installed renewable energy systems installed will prevent greenhouse gases by about 1,000 tons, equivalent to planting approximately 25,000 trees. Following the successful completed installations, it is expected that the Reservation and surrounding communities will benefit from improved air quality via reduced wood stove use for heating. Cumulatively with other initiatives, the project will result in nearly 40% of the Reservation’s solarizable homes being solarized. Overall, the triple impact of the phase 4 of the Bishop Paiute Tribe Residential Solar Program – Phase 4 is: 1) affordable energy for low-income families; 2) on-site clean energy production, 3) hands on training and paid solar installation work for local tribal/community workers. These impacts will support and grow the Tribe’s energy, economic, environmental, and social self-sufficiency and sovereignty amongst the neediest on the Reservation.

14 SOLAR ENERGY↗

DOE OSTI2023

Requirements Description of GAMSOR and GAMSRC

This report presents the modeling and simulation capabilities of Argonne National Laboratory’s GAMSOR and GAMSRC code that is used in present reactor analysis activities. These capabilities will then be used to establish the set of verification tasks necessary to verify GAMSOR for use on commercial projects. A similar approach was taken for the PERSENT, REBUS and DIF3D software packages. The GAMSOR program is a modified version of DIF3D used to obtain the coupled neutron gamma flux distributions for a given reactor system. GAMSOR was first developed in the 1980s and its work has progressed in parallel with DIF3D throughout its various development phases. While GAMSOR is compatible with DIF3D-FD and DIF3D-Nodal, DIF3D-VARIANT is most commonly used today and will be the focus of the present verification effort. As covered in [1], GAMSOR was built to provide more accurate heating distributions by explicitly solving for both the gamma and neutron heating distributions. Without this consideration, gamma heat is normally assumed to be deposited locally at the site of gamma production. This is acceptable for modeling some phenomena because the total energy production is preserved, but it can lead to inaccurate approximations of fluence-dependent behaviors such as fuel performance, swelling, cladding embrittlement, radiation induced creep, and power peaking. The outputs from GAMSOR are contained in multiple intermediate and final output files: FIXSRC, VARSRC, GTFLUX, GHFLUX, PWDINT, NPDINT, and GPDINT. DIF3D normally produces a PWDINT file containing power density results, with the assumption that gamma rays are absorbed where they are emitted (i.e., energy deposition is local with no modeled transport). With GAMSOR, neutron power density (NPDINT) and gamma power density (GPDINT) are both produced, with their summed power densities replacing the results in PWDINT for total heating (i.e., recoverable) power density.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Finding values in lignin: A promising yet under-utilized component of the lignocellulosic biomass

This article outlines the technical and economic potentials of lignin in unlocking sustainable biorefineries. The benefits of using this highly functionalized biopolymer for the growth of sustainable economy have been highlighted. But practically, the possibility of commercially substituting petroleum oil with lignin is still not very high as the estimated biofuel production cost is 2–3 times higher than the former one. However, with the advancement in technology and more efficient measures by biorefineries such as storing and processing the biomass near the field so as to reduce the transportation cost, it is possible to gain higher profits. Companies like Domtar, Stora Enso, Borregaard’s LignoTech, VITO, and Chemelot InSciTe have been promoting commercial value of lignin. The growth of lignin market after the start-up production at various sites has been discussed in this review. Combining the complete “start-to-finish” analysis with economic evaluation gives a pragmatic overview of the possibilities whether lignin will join petroleum oil as an efficient and cost-effective renewable source.

Jassal, Vidhisha↗

DOE OSTI2020

Quantum Monte Carlo Methods for Astrophysical Applications

In recent years, new astrophysical observations have provided a wealth of exciting input for nuclear physics. For example, the observations of two-solar-mass neutron stars put strong constraints on possible phase transitions to exotic phases in strongly interacting matter at high densities. Furthermore, the recent observation of a neutron-star merger in both the electromagnetic spectrum and gravitational waves has provided compelling evidence that neutron-star mergers are an important site for the production of extremely neutron-rich nuclei within the r-process. In the coming years, an abundance of new observations is expected, which will continue to provide crucial constraints on the nuclear physics of these events. To reliably analyze such astrophysical observations and extract information on nuclear physics, it is very important that a consistent approach to nuclear systems is used. Such an approach consists of a precise and accurate method to solve the nuclear many-body problem in nuclei and nuclear matter, combined with modern nuclear Hamiltonians that allow to estimate the theoretical uncertainties. Quantum Monte Carlo methods are ideally suited for such an approach and have been successfully used to describe atomic nuclei and nuclear matter. In this contribution, I will present a detailed description of Quantum Monte Carlo methods focusing on the application of these methods to astrophysical problems. In particular, I will discuss how to use Quantum Monte Carlo methods to describe nuclear matter of relevance to the physics of neutron stars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Gamma Rays from Kilonova: A Potential Probe of r-process Nucleosynthesis

The mergers of compact binaries with at least one neutron star component are the potential leading sites of the production and ejection of r-process elements. Discoveries of galactic binary pulsars, short gamma-ray bursts, and gravitational-wave detections have all been constraining the rate of these events, while the gravitational wave plus broadband electromagnetic coverage of binary neutron star merger (GW170817) has also placed constraints on the properties (mass and composition) of the merger ejecta. But uncertainties and ambiguities in modeling the optical and infrared emission make it difficult to definitively measure the distribution of heavy isotopes in these mergers. In contrast, gamma rays emitted in the decay of these neutron-rich ejecta may provide a more direct measurement of the yields. We calculate the gamma production in remnants of neutron star mergers, considering two epochs: a kilonova epoch, lasting about two weeks, and a much later epoch of tens and hundreds of thousands of years after the merger. For the kilonova epoch, when the expanding ejecta is still only partially transparent to gamma radiation, we use 3D radiative transport simulations to produce the spectra. Futhermore, we show that the gamma-ray spectra associated with beta- and alpha-decay provide a fingerprint of the ejecta properties and, for a sufficiently nearby remnant, may be detectable, even for old remnants. We compare our gamma spectra with the potential detection limits of next generation detectors, including the Lunar Occultation Explorer (LOX), the All-sky Medium Energy Gamma-ray Observatory (AMEGO), and the Compton Spectrometer and Imager (COSI). We show that fission models can be discriminated via the presence of short-lived fission fragments in the remnant spectra.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

GRIDCERF - Geospatial Raster Input Data for Capacity Expansion Regional Feasibility

The Geospatial Raster Input Data for Capacity Expansion Regional Feasibility (GRIDCERF) data package is a high-resolution product to evaluate siting suitability for renewable and non-renewable power plants in the conterminous United States. GRIDCERF offers hundreds of individual suitability layers for use with both renewable and non-renewable power plant technology configurations in a harmonized format that can be easily ingested by geospatially-enabled modeling software. It also provides pre-compiled technology-specific suitability layers and allows for user customization to robustly address science objectives when evaluating varying future conditions. GRIDCERF data can be directly used with the CERF (Capacity Expansion Regional Feasibility) model to site power plants at a 1km resolution. GRIDCERF includes composite technology siting suitability raster layers for the following utility scale technology configurations. Note that, in addition to technology sub-types shown below, various cooling types are also included (recirculating, pond, once-through, recirculating-seawater, dry-hybrid, or dry) for various technologies. Biomass Conventional (with or without CCS) IGCC (with or without CCS) Coal Conventional (with or without CCS) IGCC (with or without CCS) Natural Gas Combined-cycle (CC) (with or without CCS) Turbine Geothermal Enhanced Geothermal Systems (EGS) - Class 1 through Class 5 resource potential Nuclear Gen 2 Light Water Reactor (LWR) Gen 3 Small Modular Reactor (SMR) Gen 3 AP1000 Refined Liquids Combined-cycle (CC) (with or without CCS) Turbine Solar Photovoltaic (PV) - for capacity factors in the range of 6-18% Utility-scale Concentrating Solar Power (CSP) - for capacity factors in the range of 24-46% Tower Wind (Onshore) - for capacity factors in the range of 5-50% 80m hub height 100m hub height 120m hub height 140m hub height Wind (Offshore) - for capacity factors in the range of 25-60% 100m hub height 140m hub height 160m hub height

capacity expansion↗

DOE OSTI2026

GRIDCERF - Geospatial Raster Input Data for Capacity Expansion Regional Feasibility

capacity expansion↗

NASA NTRS1970

Subcellular localization of pituitary enzymes

A cytochemical procedure is reported for identifying subcellular sites of enzymes hydrolyzing beta-naphthylamine substrates, and to study the sites of reaction product localization in cells of various tissues. Investigations using the substrate Leu 4-methoxy-8-naphthylamine, a capture with hexonium pararosaniline, and the final chelation of osmium have identified the hydrolyzing enzyme of rat liver cells; this enzyme localized on cell membranes with intense deposition in the areas of the parcanaliculi. The study of cells in the anterior pituitary of the rat showed the deposition of reaction product on cell membrane; and on the membranes of secretion granules contained within the cell. The deposition of reaction product on the cell membrane however showed no increase or decrease with changes in the physiological state of the gland and release of secretion granules from specific cells.

Smith, R. E.↗

NASA NTRS1977

Planetary noble gas components in Orgueil

In the reported investigation, the approach employed by Jeffery and Anders (1970) and Eberhardt (1974), who used colloidal suspensions in separating minerals of the Orgueil carbonaceous chondrite (C1), was extended to an application involving the enrichment of a planetary noble gas carrier in several C1 and C2 meteorites. The thermal release pattern of Orgueil 'carbon' is considered, taking into account elemental effects, a comparison of noble gas release from 'carbon' separates and bulk meteorite samples, isotopic effects, and a comparison with Murray 'carbon'. An evaluation is conducted of the noble gas components in carbonaceous chondrites. The origin of primordial noble gases in carbonaceous chondrites is also discussed, giving attention to the origin of solar gases, the role of 'carbon' as the novel vehicle for planetary gases, and plausible astrophysical sites for the production of anomalous krypton and xenon.

Frick, U.↗

NASA NTRS1986

On a difficulty with accelerating particles at slow-mode shocks

The available information on slow-mode shocks is briefly reviewed in order to determine whether these shocks are capable of accelerating particles to high energies, thus providing a possible mechanism for energetic particle production at reconnection sites. It is noted that in contrast to fast shocks, the evolutionary conditions at a steady slow shock require the upstream plasma to flow into the shock with a normal component slower than the intermediate speed. Consequently, the right-polarized waves will escape from a slow shock, and backstreaming particles scattered by these waves will not be convected back to the shock. There will be no effective compression, and further acceleration will not occur.

Isenberg, P. A.↗