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Towards a NEAMS-based high-fidelity model of the MARVEL reactor

This report outlines the progress of Idaho National Laboratory in developing a high-fidelity and high-resolution model of the Microreactor Applications Research Validation and Evaluation reactor. The model was developed under the Nuclear Energy Advanced Modeling and Simulation microreactor application driver at Idaho National Laboratory. The overarching objective of this activity is the development of a high-fidelity multiphysics MARVEL model using NEAMS tools, and to verify and validate NEAMS tools against MARVEL reference simulation and experimental data, respectively. This is a unique opportunity to conduct multiphysics analysis on a soon-to-be-deployed microreactor. This multiphysics model developed under the NEAMS-funded INL microreactor application driver leverages three single-physics models coupled via the MOOSE’s MultiApp and Transfer systems. The latter systems enable in-memory data transfer between MOOSE-based and MOOSE-wrapped applications. The first single-physics model, that functions as main application, leverages Griffin to model the neutron transport in the core through the discontinuous finite element (DFEM) discrete ordinates solver (SN). Several optimization flags that were developed by the Griffin developer team were beta-tested to enhance the solver’s performance. These include the combined use of using_average_xs and update_averaged_xs_on that enable to avoid expensive on-the-fly cross sections evaluations at each linear iterations in favor of evaluations of the macroscopic cross sections at each Picard iteration. The second single-physics model uses BISON to handle solid heat transfer and asymptotic hydrogen redistribution analysis in the fuel. While the model returns consistent results for the temperature and hydrogen distribution in the fuel, a mismatch was noticed in the calculated temperature in the reflector due to the value of the gap conductance used in our model. Ongoing investigations are being performed to assess the origin of this discrepancy. Finally, the System Analysis Module (SAM) was used to model the flow of the sodium-potassium eutectic in the primary loop. A first verification was also performed showing good agreement in terms of mass flow rate and inlet temperature. All mesh files were generated using the MOOSE Reactor module, removing the need for external meshing tools. Notably, this workscope represents one of the initial applications of the MOOSE Reactor module for modeling highly irregular geometries. The use of the reactor module significantly streamlined the mesh generation process. The full multiphysics mode, that combines all the single physics models, was leveraged to conduct initial steady-state multiphysics simulations to compute power, and temperature distribution in the reactor. Initial testing was performed for transient simulations as well. In this case, the new checkpoint restart capability for eigenvalue calculations was tested showing the capability for streamlined restart of transient calculations. Future work will focus on improving the fidelity of the model by performing comprehensive code-to-code comparisons. For instance, the full-core Griffin neutronics model will be benchmarked against MCNP reference results, that were provided by the MARVEL design team. Additionally, the SAM T/H model will be verified against reference RELAP-5 results for selected accident scenarios. Besides code-to-code verification exercises, the model fidelity will be improved by replacing the single-channel SAM model with a more complex SAM-Pronghorn coupled model, in which the sub-channel capability is deployed to obtain radial temperature resolution in the coolant. This model will be developed in synergy with the NEAMS thermal hydraulics team.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Circular Economy for Photovoltaics in Service of Energy Transition

The challenge of energy transition is immediate and immense; current projections target 75 TW of photovoltaics (PV) capacity by 2050. While any transition to renewable energy technology is preferable to the current fossil-based system, it is ideal to improve the sustainability of PV to minimize negative environmental and social impacts. Circular economy (CE) has been proposed as a method to improve the sustainability of PV, especially for emerging materials like perovskites. CE is a set of actions, principles, and systems which aim to design out waste and keep products and materials in use, to reduce environmental impacts and enable sustainable development. At the most basic level, CE is "reduce, reuse, recycle", the R-actions, in ranked order. CE of a PV technology can be metricized in a variety of ways, such as the Material Circularity Indicator (Smith and Jones, Ellen MacArthur Foundation, 2019) or recycling rates. Unfortunately, standard CE metrics have several shortcomings for measuring renewable energy technologies in the context of deployment for energy transition (Figge 2018, Saidani 2019): 1) Only measure mass flows; 2) De-prioritization of the use phase in favor of mass circularity when scoring; and 3) Tight focus on a single product scale The use phase and energy flows of PV are key to energy transition, and therefore need to be quantified. Additionally, correlating product-scale to system-scale is necessary for quantifying the environmental impacts of energy transition. Life Cycle Assessment (LCA) can address some of these concerns, but also focuses on a single product scale and has trouble capturing the dynamics of system-scale energy transition, such as the interaction of module lifetime with manufacturing demands for energy transition deployment schedules. Therefore, we developed an open-source Python-based system dynamics model to quantify the mass, energy and carbon impacts of CE R-actions for PV technologies in the energy transition; PV in the CE (PV ICE) (Ovaitt & Mirletz 2021). The tool captures supply chains from material extraction through end of life, incorporating 5 circular end of life pathways. PV ICE takes in any evolving bill of materials, module properties and deployment schedule to support researchers and decision makers with data-backed insights. In this work, we quantify and compare proposed CE sustainable PV module designs and lifecycle management strategies, spanning currently commercialized technologies, government and industry technology targets, and several low Technology Readiness Level (TRL) emerging PV technologies, including perovskites. Our analyses capture the projected evolutions of lifetime, efficiency and material circularity of these PV technologies, as well as their material supply chains. Our analyses emphasize the importance of examining a suite of metrics to identify priorities and tradeoffs, and inform design or lifecycle management decisions holistically. Previous analyses have demonstrated the central importance of PV module lifetime to support energy transition while minimizing impacts. High levels of material circularity (>90%) enable minimizing lifecycle wastes, can reduce virgin material demands if paired with improving efficiency, but demonstrate tradeoffs in energy return on investment. In the fervor of new material and technology development, it is important to remember that CE is not the end goal; decarbonization and energy transition are the end goal. CE should be used in service to improve the sustainability of PV, and R-actions evaluated for their usefulness and efficacy to this end.

carbon↗

SparcleQC: Automated Input File Creation for QM/MM Studies of Protein:Ligand Complexes

SparcleQC is a Python package that, given a protein:ligand complex in the Protein Data Bank (PDB) file format, can create quantum mechanics/molecular mechanics (QM/MM)-like input files for the electronic structure theory packages PSI4, QChem, and NWChem. The resulting input files include quantum mechanical representations of the ligand and a small section of the protein, surrounded by point charges that represent the rest of the protein. Creation of these QM/MM input files includes cutting and capping the QM subregion, obtaining point charges for the protein, and adjusting charges at the QM/MM boundary; and each of these tasks are automated by the software. In this article, we describe the details of SparcleQC’s procedure, show examples of the Python API, and explain additional features that are helpful in protein:ligand interaction studies. Finally, we show that SparcleQC enables automated preparation of input files for QM/MM calculations, which can return can return accurate interaction energies in minutes, while a fully quantum mechanical computation on the protein:ligand complex could take days, if it is even possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Boron Coordination in Multicomponent Glasses: Analytical Models and Machine Learning With Uncertainty

Borosilicate glasses are extensively used in a variety of applications from kitchenware to nuclear waste immobilization due to the strong network formed by the Si-O-B bond that makes it resistant to chemical corrosion and gives it a low thermal expansion. Boron, however, exists in both trigonal BO3 and tetrahedral BO4 bonds in glass systems, which impacts the chemical durability and thermal resistance of the glass, amongst other properties. Boron coordination (N4), or the ratio of the amount of BO4 to BO3 within a glass, may aid in predicting these properties but is difficult to derive without experimental data due to the complexity of impacts from varied glass compositions and processing factors. For this reason, compositional models have been developed to predict boron coordination, but the models typically include a limited number of glass components. To help fill this gap in the models, in this work, a diverse multicomponent glass dataset of 809 glasses is compiled from a literature search, and then a number of analytical and machine learning (ML) models are trained on the dataset. Previously developed modified Bernstein and modified Du Stebbins analytical models were fitted to update parameters with the new dataset. Then, partially Bayesian neural networks, Gaussian process regressor, and heteroskedastic deterministic neural networks were evaluated. The ML models examined all have different strategies to overcome the potential for overfitting as a result of a limited training dataset, and return results that account for model uncertainty, which can be valuable for understanding model reliability. For the first time, cooling rate is introduced as an input parameter for ML models, showing consistent improvements in performance and solidifying the importance of including parameters outside of composition alone for N4 prediction. The machine learning models examined here show promise in accurate predictions of boron coordination in borosilicate glasses, all achieving R2 values of 0.91.

boron coordination↗

Product Defect Detection System: SYSM- 5620 Final Project

Retail sales is a growing market estimated to up to seven percent year over year. With this growing market there is also a trend in growing rate of retail returns, estimated just last year at $\$$850 billion. Retail stores must ensure that products available for purchase remain safe, undamaged, and acceptable to customers throughout their time in the store. This job exists regardless of the specific solution used because stores are always responsible for preventing damaged or defective products from reaching customers and when they fail to this is categorized under operation inefficiencies which accounts for an estimated $\$$12 billion in returns. When defective items remain on the sales floor, stores may experience increased returns, reduced customer satisfaction, loss of customer trust, and potential safety concerns depending on the product type. As a result, the core job to be done is to identify defective products quickly, remove them from the sales floor before they are purchased, and preserve useful information about the defect so that the store can improve its handling, stocking, and supplier coordination over time. The need for a more reliable process is especially important in high volume retail environments where employees manage large numbers of products across many aisles, shelves, and storage areas. In these settings, manual inspection alone can be inconsistent and difficult to sustain at the individual item level. At the same time, broader retail trends continue to emphasize operational efficiency, product visibility, and improved customer experience, creating an opportunity for more automated and data driven defect detection methods.

42 ENGINEERING↗

Site-specific Design Case Study for Wet Waste Hydrothermal Liquefaction and Biocrude Upgrading to Hydrocarbon Fuels

Hydrothermal liquefaction (HTL) is a thermal process that converts wet biomass to renewable hydrocarbon fuel blendstocks (i.e., renewable naphtha, renewable diesel, and sustainable aviation fuel (SAF)). It can utilize a wide range of pure and blended wet feedstocks, including sewage sludge from water resource recovery facilities (WRRF), food and agriculture wastes, algae, fats, oils and greases (FOG) and blends of dry and wet wastes/feedstocks. Historically, techno-economic analysis (TEA) and annual state of technology (SOT) assessments with standard economic assumptions used by the Bioenergy Technologies Office (BETO) were conducted for the wet waste HTL pathway leveraging experimental data collected from Pacific Northwest National Laboratory’s (PNNL) continuous flow reactor systems. The objective of the SOT assessment has been to guide and track progress of BETO’s HTL research and development (R&D) toward reduced cost and greenhouse gas (GHG) emissions for the pathway. However, gaps exist between BETO’s traditional SOT updates and the needs of key external stakeholders that – if addressed – will accelerate technology adoption. This Business Case Study aims to bridge this gap by providing an updated design, TEA, and LCA based on PNNL’s FY23 R&D with added analyses and information that provide enhanced relevance for stakeholders of the HTL technology. This includes specific siting, regional wet waste resource inventory and transportation cost analyses, fuel market information, sustainable fuel policy impacts, economic metrics of net present value (NPV) and internal rate of return (IRR), greenhouse gas (GHG) emissions analysis, and statistical analysis of cost and technical uncertainties of the HTL plant design. The study focuses on the “Detroit combined statistical area (CSA)” region for siting of a wet waste HTL plant adjacent to the Great Lakes Water Authority (GLWA) facility with guidance from industry participants. Regional resource and siting analyses were conducted to identify feedstock availability, scale, and cost, as well as a beneficial site location. TEA with detailed rigorous capital cost estimation for the specific site application was conducted to evaluate the key economic metrics of most value to industrial partners. These include total capital investment, operating costs, minimum fuel selling price (MFSP) of the biocrude and fuel blendstock, and NPV and internal rate of return IRR with sustainable fuel credits. Life cycle analysis was conducted to evaluate the supply chain greenhouse gas (GHG) emissions for the wet waste HTL process as compared with petroleum derived diesel. This study is also informed by years of R&D and process de-risking learnings and was conducted with a basic engineering HTL plant design and costing that akin to a “first-of-a-kind” plant economics. This differs from our conventional “nth plant ” SOT assessments. Specifically, the HTL process model has been updated with more operationally reliable methods for feed heating and phase separations. Further, we have implemented additional spare equipment for redundancy, a more rigorous installed equipment cost estimation approach, and additional costs associated with feed formatting and delivery, building, piping and site development. An Excel-based cost sheet based on the basic engineering design is also released alongside the report that allows users to conduct customized TEA with their own feed composition and financial assumptions.

09 BIOMASS FUELS↗

An assessment of ocean alkalinity enhancement using aqueous hydroxides: kinetics, efficiency, and precipitation thresholds

Abstract. Ocean alkalinity enhancement (OAE) is a promising approach to marine carbon dioxide removal (mCDR) that leverages the large surface area and carbon storage capacity of the oceans to sequester atmospheric CO2 as dissolved bicarbonate (HCO3-). One OAE method involves the conversion of salt in seawater into aqueous alkalinity (NaOH), which is returned to the ocean. The resulting increase in seawater pH and alkalinity causes a shift in dissolved inorganic carbon (DIC) speciation toward carbonate and a decrease in the surface ocean pCO2. The shift in the pCO2 results in enhanced uptake of atmospheric CO2 by the seawater due to gas exchange. In this study, we systematically test the efficiency of CO2 uptake in seawater treated with NaOH at aquarium (15 L) and tank (6000 L) scales to establish operational boundaries for safety and efficiency in advance of scaling up to field experiments. CO2 equilibration occurred on the order of weeks to months, depending on circulation, air forcing, and air bubbling conditions within the test tanks. An increase of ∼0.7–0.9 mol DIC per mol added alkalinity (in the form of NaOH) was observed through analysis of seawater bottle samples and pH sensor data, consistent with the value expected given the values of the carbonate system equilibrium calculations for the range of salinities and temperatures tested. Mineral precipitation occurred when the bulk seawater pH exceeded 10.0 and Ωaragonite exceeded 30.0. This precipitation was dominated by Mg(OH)2 over hours to 1 d before shifting to CaCO3,aragonite precipitation. These data, combined with models of the dilution and advection of alkaline plumes, will allow the estimation of the amount of carbon dioxide removal expected from OAE pilot studies. Future experiments should better approximate field conditions including sediment interactions, biological activity, ocean circulation, air–sea gas exchange rates, and mixing zone dynamics.

Ringham, Mallory C. (ORCID:0000000348020185)↗

R&D to Ensure a Scientific Basis for Qualification Tests and Standards (Final Report)

Project return on investment in a photovoltaic (PV) system depends increasingly on maintaining high energy yields, and the system lifetime is a major factor in levelized cost of electricity (LCOE). Thus, the rate of PV deployment and the success of these assets depends upon reliable long-term power generation. The overarching objective of this program is to improve photovoltaic (PV) module reliability via development of tests and standards. Where reliability problems or risk are discovered, we can design tests to ensure that these liabilities don't affect future generations of products. Customers can use these tests to understand which products are susceptible to certain degradation mechanisms, and manufacturers can use the tests to design unwanted characteristics out of their products. The work under this program identifies PV reliability needs, performs characterization that provides scientific understanding of targeted degradation mechanisms, and translates those data into practical and predictive test protocols and standards. Major accomplishments include: A model for polarization-type potential induced degradation (PID-p) was developed and validated against experimental data. NREL is currently leading a new edition of IEC 62804-1 for PID detection. PID-p can cause large losses in current and voltage for some module designs on cloudy days. Finite element modeling (FEM) and experiment was used to determine when cells crack in a module. It was shown that cells in landscape orientation are much more likely to crack than those on portrait orientation. Shortly thereafter, the first products with portrait-oriented cells were introduced. Studies of how to test for light and elevated temperature degradation (LeTID) culminated with the publication of IEC TS 63342. Software to predict the progression of LeTID was developed, validated, and made publicly available. Field validated tests and international standards for durability of PV module coatings abrasion, backsheets, and encapsulants were developed. Examples are IEC 62788-1-1, IEC 62788-2 ED2, IEC TS 62788-7-2, IEC 62788-7-3 ED1, IEC 63209-2. NREL led the development a high-temperature testing technical specification, and published guidelines that enable installers to determine whether higher-temperature testing is needed, simply based on location and mounting configuration. In a number of our case studies, variations in the bills of materials or workmanship have been associated with variations in reliability. These observations emphasize the importance of quality assurance to reliability. A framework for criticality (i.e. Pareto) analysis was developed and published. The framework helps us and other researchers determine what problems should be addressed for reliability research to have the biggest industry impact. NREL continues to participate actively in international standards development and stakeholder engagement activities, including organizing an annual PV Reliability Workshop. These activities are important for ensuring we address issues that are relevant and timely, and that we convey our results to those who may benefit.

14 SOLAR ENERGY↗

Intrabasin Comparison of Produced Fluid From Hydraulically Fractured Wells in the Permian Region

The Permian Basin is the highest producing oil and gas reservoir in the United States. Hydrocarbon extraction methods in this region are often associated with frac hits, or interwell communication events where an established well is affected by the pumping of fracture fluid into a new well. Our previous work revealed a unique geochemical signal indicating the presence of frac hits in the Permian Basin. We returned to this area with the overall goal of expanding our understanding of the microbial and geochemical dynamics common in this region. To do so, we collected produced water from 25 unique sites across the Permian Basin, 10 of which had previously been characterized during an active frac hit with the rest being novel. For each sample, we measured the pH, alkalinity, geochemical composition, microbial load (qPCR), and microbial community composition (16S rRNA sequencing). Permian Basin produced water is characterized by higher sulfate and lower total dissolved solids (TDS) concentrations compared to other regions. Interestingly, wells impacted by frac hits have a geochemical profile that resembles that of fracture fluid, with both lowered sulfate and lowered TDS concentrations compared to unaffected wells in this region. Due to the year-long recovery window between sample collection periods, we anticipate that all of our data will be characterized by the typical high sulfate, low TDS concentrations.

environmental microbiology↗

Re-examining urban rainfall enhancement over North America

Abstract Quantifying intensification/suppression of precipitation over urban areas relative to their rural surroundings can inform efforts to reduce urban flooding. Few studies have systematically addressed whether urban areas exhibit a higher/lower probability of precipitation and/or higher/lower annual total precipitation and/or intensification/weakening of intense precipitation events relative to nearby rural areas across a range of hydroclimatic conditions and urban contexts. Here we address this literature gap using the IMERG V07 data set and analyses of rural and urban samples drawn from 47 conurbations across North America. Specifically, we quantify whether/how precipitation regimes over the urban grid cells differ from those in rural grid cells located 100–250 km from the city center and at a similar elevation. As in previous research, there is evidence that both the probability of precipitation and annual total precipitation are typically higher in the urban grid cells. However, most conurbations have lower upper percentile precipitation rates in the urban sample and lower median precipitation rates above the 95th percentile than are present in samples drawn from rural grid cells. Thus, these conurbations are not, on average, intensifying high-magnitude precipitation events over urban grid cells. Further, the total volume of water accumulated at the surface during events of equivalent duration is not systematically higher over the urban areas, and 20 year return period values of 30 min and wettest pentad precipitation are also not systematically higher over the urban areas. The nature of urban modification of precipitation is a strong function of the prevailing hydroclimate. For example, the heaviest rainfall periods are enhanced over urban grid cells within regional hydroclimates where the overall probability of precipitation and annual total precipitation are low. Conversely, there is evidence for urban suppression of the highest percentile precipitation rates in wetter hydroclimates.

Pryor, Sara C. (ORCID:0000000348473440)↗

An Infrared Database of n/k Optical Constants for Calculating Aerosol Spectra for the PICARD Program

The objective of the PICARD Program is to develop fieldable sensing platforms for the rapid chemical identification of aerosol particles in plumes. Standoff detection involves interrogating the aerosol cloud from a distance using optical methods and probing the signal returned from direct backscattering from the aerosol particles or transmitted through the plume after reflection from a retroreflector or surface of opportunity (SOO). The identification of chemical species, however, in aerosols is complicated by their complex compositions and morphologies, chemical interferants, and non-uniform particle sizes. To advance standoff detection of aerosols, modelling the infrared transmittance, reflectance and scattering spectra of aerosolized liquid and solid chemical compounds is required, and then testing that model experimentally via laboratory and field experiments. To perform accurate modeling, the infrared optical constants (n/k), i.e., the complex refractive index, of the compounds of interest are required. Thus, PNNL was tasked to provide the optical constants for a set of analytes relevant to the PICARD program. This report describes the experimental techniques used to derive the optical constants of both liquid and solid compounds using established “gold-standard” protocols, how the experimental data are processed to produce the wavenumber dependent optical constant vectors, and how the data are used in the aerosol absorption spectra modeling.

complex refractive index↗

Tarda and Tagish Lake: Samples from the same outer Solar System asteroid and implications for D- and P-type asteroids

Here, we report a comprehensive study of the ungrouped type 2 carbonaceous chondrite, Tarda, which fell in Morocco in 2020. This meteorite exhibits substantial similarities to Tagish Lake, Wisconsin Range 91600, and Meteorite Hills 00432, which are generally considered to have originated from a D-type asteroid(s). We constrain the compositions and petrologies of the materials present in a potential sample of a D-type asteroid by reporting the petrography, bulk chemical compositions, bulk H, C, N, Cr, and Ti isotopic compositions, reflectance spectra, and in situ chemical compositions of metals, sulfides, carbonates, and FeO-poor and FeO-rich chondrule silicates of Tarda. We also present new data for Tagish Lake. We then compare Tarda with the other Tagish Lake-like meteorites. Tarda and Tagish Lake appear to be from the same parent body, as demonstrated by their similar petrologies (modal abundances, chondrule sizes), mineral compositions, bulk chemical and isotopic compositions, and reflectance spectra. While the two other Tagish Lake-like meteorites, Wisconsin Range 91600 and Meteorite Hills 00432, show some affinities to Tagish Lake and Tarda, they also share similar characteristics to the Mighei-like carbonaceous (CM) chondrites, warranting further study. Similarities in reflectance spectra suggest that P-type asteroids 65 Cybele and 76 Freia are potential parent bodies of Tarda and the Tagish Lake-like meteorites, or at least have similar surface materials. Since upcoming spacecraft missions will spectrally survey D-type, P-type, and C-type Trojan asteroids (NASA's Lucy) and spectrally study and return samples from Mars' moon Phobos (JAXA's Martian Moons eXploration mission), which is spectrally similar to D-type asteroids, these meteorites are of substantial scientific interest. Furthermore, since Tarda closely spectrally matches P-type asteroids (but compositionally matches the D-type asteroid like Tagish Lake meteorite), P-type and D-type asteroids may represent fragments of the same or similar parent bodies.

58 GEOSCIENCES↗

Evolution of the electrothermal instability from thick rod z pinches subject to dynamically and statically applied axial magnetic field

LDRD Project 229427 aimed to determine how electrothermal instability (ETI) driven heating on a z-pinch rod pulsed with intense current evolves under mixed magnetic field (azimuthal + axial) conditions, which is pertinent to pulsed-power-driven magnetically-insulated transmission lines and physics targets. Experiments focused on diagnosing ETI-driven heating from deliberately-machined and well-characterized micron-scale surface defects (referred to as engineered defects or ED). Prior to the start of this project, understanding of how unmagnetized (B z =0) ED evolve had been obtained—simulations largely reproduce the experimentally observed high temperature spots which develop at the poles of bare/uncoated ED. Project 229427 extended the Mykonos Facility ED experimental platform to include axial field. In the first class of experiments, axial field was provided “dynamically” via a helical return can (HRC). In this case, B z and B θ rise at the same rate. Generally, the HRC generated magnetic field at a fixed polarization angle Φ B =arctan(B z /B θ )=15° on the rod's surface. In the second class of experiments, axial field was provided “statically” via a slow-rising (millisecond) external Helmholtz coil pair. In this case, B z was effectively constant/static throughout the 100 ns rise of the Mykonos current. For either case, a primary goal was to determine whether ETI provides a helical seed perturbation for the subsequent growth of the helical magneto Rayleigh-Taylor modes observed in MagLIF (static B z ) and dynamic screw pinch (DSP, dynamic B z ) experiments. When dynamic field was applied using an HRC, emissions from individual ED aligned toward Φ B , while emissions from ED within pairs elongated and preferentially merged along Φ B . These data strongly support that for a randomized defect distribution, heating from nearby current-density perturbations will favorably merge about Φ B to generate an extended seed perturbation that aligns toward the surface-field polarization, and this may impact the orientation of subsequent MRT growth on imploding liners. The results from the static field experiments were largely inconclusive, as any ETI heating rotation, if present, was obscured/overwhelmed by local/random heating from ED rim imperfections.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Data for A Role for Differential Rubisco Activase Isoform Expression in C4 Bioenergy Grasses at High Temperature

Rubisco activase (Rca) facilitates the release of sugar-phosphate inhibitors at Rubisco catalytic sites during CO2 fixation. Most plant species express two Rca isoforms, the larger Rca-α and the shorter Rca-β, either by alternative splicing from a single gene or expression from separate genes. The mechanism of Rubisco activation by Rca isoforms has been intensively studied in C3 plants. However, the functional role of Rca in C4 plants where Rubisco and Rca are located in a much higher [CO2] compartment is less clear. In this study, we selected four C4 bioenergy grasses and the model C4 grass setaria ( Setaria viridis ) to investigate the role of Rca in C4 photosynthesis. All five C4 grass species contained two Rca genes, one encoding Rca-α and the other Rca-β, which were positioned closely together in the genomes. A variety of abiotic stress-related motifs were identified in the Rca-α promoter of each grass, and while the Rca-β gene was constantly highly expressed at ambient temperature, Rca-α isoforms were expressed only at high temperature but never surpassed 30% of Rca-β content. The pattern of Rca-α induction on transition to high temperature and reduction on return to ambient temperature was the same in all five C4 grasses. In sorghum ( Sorghum bicolor ), sugarcane ( Saccharum officinarum ), and setaria, the induction rate of Rca-α was similar to the recovery rate of photosynthesis and Rubisco activation at high temperature. This association between Rca-α isoform expression and maintenance of Rubisco activation at high temperature suggests that Rca-α has a functional thermo-protective role in carbon fixation in C4 grasses by sustaining Rubisco activation at high temperature.

Genomics↗

The Novel Charfuel® Coal Refining Process 18 TPD Pilot Plant Project for Co- Producing an Upgraded Coal Product, and Commercially Valuable Co- Products: Area of Interest #3 – Coal Beneficiation Pilot Plant Testing (Final Report)

Operation of Carbon Fuels, LLC’s (“CF”) existing, permitted 18 TPD pilot plant located in Golden, Colorado using two individually ranked (ASTM D 388) coal types (two campaigns), employing the novel Charfuel® coal refining process to produce an upgraded coal product and a number of high-valued organic and inorganic coproducts (for which there presently exists large commercial markets) in order to produce engineering and product data which will then be utilized toward the design of a commercial scale integrated facility (pre-feed document). Carbon Fuels, LLC has developed the Charfuel® Coal Refining Process which refines domestically abundant, raw coal (in the same manner as crude oil is refined) to produce the identical, high value co-products that are refined from crude oil. Thus, gasoline, jet fuel, “green diesel”, fuel oil, and marine fuels, as well as petrochemicals such as benzene, toluene, xylene, and methanol are refined from raw coal using this process. The Charfuel® Coal Refining Process is not a coal conversion process, like pyrolysis, or indirect liquefaction. Nor is it an alternative energy system. Rather it is a coal refining process that has the ability to economically produce products traditionally associated with the refining of crude oil but using only abundant, raw coal as the refinery feed stock. The Charfuel® Coal Refining Process is more economical than crude oil refining and is environmentally benign. Therefore, this value added process yields a return on investment well above 50% for a commercial facility. Furthermore, the Charfuel® process, unlike alternatives such as ethanol and hydrogen, can utilize the existing transportation, delivery, and other petroleum based systems. Hence, there is no need for new engines, pipelines, tankers, or product acceptance. As a result, the profitability of the process is increased. Objectives: (1) Operation of the integrated 18 tpd pilot plant, using two coal types (ranks); (2) Demonstration of process flexibility in being able to produce different products (gas, liquid, and char), as well as determination of operating parameters for identifying scale up criteria for two coal types (ranks); (3) Generation of engineering and design information (process specifications) for use in designing a commercial scale plant (scale-up); (4) Determination of important environmental issues surrounding the process and the products such as fate of trace elements (mercury and other heavy metals) and distributions of SO2, NOx, and CO 2 by analysis of effluent streams; (5) Production of sufficient product to allow reliable commercial economic evaluation of both the refined coal product and the coproducts; and, (6) Assessment of longer-term reliability of unit operations. Period 1: reconfiguration of the 18 TPD plant to meet specific FOA requirements and to qualify the facility for operation; and, Period 2: operation of the 18 TPD plant for two campaigns using two coals types (ranks) which are widely commercially used and abundant - the first being a subbituminous (Powder River Basin (“PRB”)) coal, and the second a bituminous (Illinois #6) coal.

01 COAL, LIGNITE, AND PEAT↗

Microbially mediated nitrification improves modeled temperate forest responses to declining nitrogen deposition

As nitrogen deposition declines across the US, uncertainty remains in whether temperate forests will continue to sequester carbon. This uncertainty is amplified by ecosystem models that inaccurately capture the microbial mechanisms that drive soil carbon sequestration and nitrogen loss. Further, even soil process models that represent decomposer microbes and better capture soil carbon retention under nitrogen deposition broadly underrepresent microbial nitrogen transformations. To address this limitation, we leveraged three decades of biogeochemical cycling data from a whole-watershed nitrogen fertilization experiment to incorporate microbially-driven nitrification in the FUN-CORPSE (Fixation and Uptake of Nitrogen-Carbon, Organisms, Rhizosphere, and Protection in the Soil Environment) model. Our objectives include: 1) Reproducing key ecosystem responses to fertilization, 2) Integrating microbially-explicit nitrification in FUN-CORPSE, and 3) Assessing modeled soil C and N under projected N deposition shifts. FUN-CORPSE accurately represented soil C and streamwater N losses under ambient N deposition and captured how fertilization induced a 25 % decline in plant C cost of N acquisition, reducing decomposition and increasing soil C. Furthermore, with microbially-explicit nitrification, FUN-CORPSE captured the 100 % increase in nitrification rates and the 50 % increase in streamwater nitrate loss under N fertilization. Specifically, incorporating microbial nitrification improved modeled streamwater N leaching from R 2 = 0.01 to R 2 = 0.57. Under declining N deposition, FUN-CORPSE simulates that N losses recover more quickly than soil C pools. However, the predicted return of soil C to pre-fertilized levels suggests that additional C sequestered due to N deposition may be vulnerable to loss over the next century.

Microbial nitrification model↗

IDAES-PSE 2.6.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.6.0 Release Highlights Upcoming Changes IDAES will be switching to the new Pyomo solver interface in the next release. Whilst this will hopefully be a smooth transition for most users, there are a few important changes to be aware of. The new solver interface uses a different version of the IPOPT writer (“ipopt_v2”) and thus any custom configuration options you might have set for IPOPT will not carry over and will need to be reset. By default, the new Pyomo linear presolver will be activated with ipopt_v2. Whilst are working to identify any bugs in the presolver, it is possible that some edge cases will remain. IDAES will begin deploying a new set of scaling tools and APIs over the next few releases that make use of the new solver writers. The old scaling tools and APIs will remain for backward compatibility but will begin to be deprecated. New Models, Tools and Features New Intersphinx extension automatically linking Jupyter notebook examples to project documentation New end-to-end diagnostics example demonstrated on a real problem New complementarity formulation for VLE with cubic equations of state, backward compatibility for old formulation New solver interface with presolve (ipopt_v2) in support of upcoming changes to the initialization and APIs methods, with default set to ipopt to maintain backwards compatibility; this will deprecate once all examples have been updated New forecaster and parameterized bidder methods within grid integration library Updated surrogates API and examples to support Keras 3, with backwards compatibility for older formats such as TensorFlow SavedModel (TFSM) Updated costing base dictionary to include the 2023 cost year index value Updated ProcessBlock to include information on the constructing block class Updated Flowsheet Visualizer to allow visualize() method to return value and functions Bug Fixes Fixed bug in the Modular Property Framework that would cause errors when trying to use phase-based material balances with phase equilibria. Fixed bug in Modular Properties Framework that caused errors when initializing models with non-vapor-liquid phase equilibria. Fixed typos flagged by June update to crate-ci/typos and removed DMF-related exceptions Minor corrections of units of measurement handling in power plant waste/transport costing expressions, control volume material holdup expressions, and BTX property package parameters Fixed throwing >7500 numpy deprecation warnings by replacing scalar value assignment with element extraction and item iteration calls Testing and Robustness Migrated slow tests (>10s) to integration, impacting test coverage but also yielding a nearly 30% decrease in local test runtime Pinned pint to avoid issues with older supported Python versions Pinned codecov versions to avoid tokenless upload behavior with latest version Bumped extensions to version 3.4.2 to allow pointing to non-standard install location Deprecations and Removals Python 3.8 is no longer supported. The supported Python versions are 3.9 through 3.12 The Data Management Framework (DMF) is no longer supported. Importing idaes.core.dmf will cause a deprecation warning to be displayed until the next release The SOFC Keras surrogates have been removed. The current version of the SOFC surrogate model in the examples repository is a PySMO Kriging model.

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Opportunities for bioenergy crops to support transitions from irrigated agriculture and conserve the U.S. High Plains Aquifer

This study investigates potential economic and groundwater driven transitions from irrigated maize production—the dominant irrigated cropping system in the High Plains Aquifer (HPA) region—to alternative crops such as sorghum and switchgrass, two common bioenergy feedstocks. Unsustainable groundwater extraction in the U.S. High Plains presents critical challenges including reduced irrigation capacities, diminished crop yields, lower land values, and escalating energy costs. Using a spatially explicit optimization framework combined with comprehensive economic and hydrogeological data, we evaluate optimal land-use strategies and irrigation system investments over a 30-year planning period. Results indicate significant regional variability in the future economic viability of irrigated agriculture, driven by differences in aquifer recharge rates, groundwater availability, and market conditions. Nebraska and parts of northern Texas can sustain irrigated maize profitability due to relatively favorable groundwater conditions and lower land rents, respectively. In contrast, many portions of Kansas and southern Texas are more likely to transition to dryland agriculture within two decades. Colorado and New Mexico show potential for significant adoption of switchgrass production as an alternative biomass-based energy crop. Overall, over the 30-year horizon, our model implies that approximately 23% of currently irrigated maize area across the HPA region may transition to dryland farming under business-as-usual conditions. This transition is complemented by a threefold increase in non-irrigated sorghum production, from 0.20 to 0.77 Mt yr−1, indicating that groundwater-driven shifts in agricultural production may support a larger regional base for bioenergy feedstocks. The study also reveals opportunities for producers to optimize economic returns and biomass production potential.

60 APPLIED LIFE SCIENCES↗