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Constructing Highly Durable Fuel Cell Catalysts Through Integrating Graphitic Shell‐Protected Composite Carbon Support with Gaseous Co Deposition‐Driven PtCo Intermetallics

Metal dissolution, nanoparticle agglomeration, and carbon support corrosion cause significant performance degradation of current PtCo catalysts under acidic and oxidative oxygen reduction reaction. Here, in this study, an integrated strategy is presented to design high-performance Pt 3 Co intermetallic catalysts by regulating gaseous Co deposition-driven diffusion into Pt nanoparticles supported on a composite carbon. The composite carbon is derived from ZIF-8/polyaniline, consisting of a high-surface-area (HSC) core and a protective graphitic shell (GS), which is employed to design 40 wt.% Pt/HSC@GS catalyst. The corresponding membrane electrode assemblies (MEAs) can maintain 1.09 A cm −2 at 0.7 V (20. 7% loss) after 10 000 cycles (1.0–1.5 V for carbon stability) and 1.15 A cm −2 (16.1% loss) after 150 000 cycles (0.60–0.95 V for catalyst stability). A ordered Pt 3 Co intermetallic is synthesized via a gaseous Co-deposition process, which yields a homogeneous Co-rich layer onto the Pt nanoparticles on the composite support, thereby facilitating Co diffusion into Pt crystal during subsequent ordering annealing to form the ordered intermetallic structure. This gaseous deposition leads to a thin carbon layer on PtCo nanoparticles, inhibiting particle growth during the annealing and mitigating Co dissolution under dynamic electrochemical conditions. The PtCo catalyst achieves impressive MEA performance and long-term durability (1.45 A cm −2 at 0.7 V after 120 000 cycles) under heavy-duty conditions.

30 DIRECT ENERGY CONVERSION↗

Data Quality Objectives Supporting Radiological Air Emissions Monitoring for the PNNL-Richland Campus: North Campus Construction (Rev. 3)

Starting in fiscal year 2023, the north area of the PNNL-Richland Campus will undergo development. Initially, infrastructure (water, electrical) improvements will be installed. Later development includes the construction of several new office buildings. The area to be developed currently contains no buildings but does have two existing solar-powered ambient air sampling stations. Under the requirements of Washington State Department of Health Radioactive Air Emissions License -005, the PNNL-Richland Campus must operate and maintain a radiological air monitoring program. This revision documents and evaluates how the new North Campus construction impacts ambient air surveillance stations within the development region. This revision also considers current stack configurations and uses an updated environmental dispersion model and updated meteorological data. The DQO team concluded that one sampling station in the construction area will be relocated and the other remain in place. The evaluations conducted for this DQO also identified a third sampling station outside the development area that is recommended for relocation as a result of updated dispersion modeling. Recommended sites for the relocations are presented. Considerations for sampling in and around a construction zone are also addressed. Additionally, programmatic improvements to the ambient air sampling program were identified in the DQO process.

54 ENVIRONMENTAL SCIENCES↗

Physics-Informed Machine Learning Models for Predicting the Progress of Reactive-Mixing

This paper presents a physics-informed machine learning (ML) framework to construct reduced-order models (ROMs) for reactive-transport quantities of interest (QoIs) based on high-fidelity numerical simu-lations. QoIs include species decay, product yield, and degree of mixing. The ROMs for QoIs are applied to quantify and understand how the chemical species evolve over time. First, high-resolution datasets for constructing ROMs are generated by solving anisotropic reaction-di?usion equations using a non-negative finite element formulation for di?erent input parameters. The reactive-mixing model input parameters are: time-scale associated with flipping of velocity, spatial-scale controlling small/large vortex structures of velocity, perturbation parameter of the vortex-based velocity, anisotropic dispersion strength/contrast, and molecular diffusion. Second, random forests, F-test, and mutual information criterion are used to evaluate the importance of model inputs/features with respect to QoIs. We observed that anisotropic dispersion strength/contrast is the most important feature and time-scale associated with flipping of velocity is the least important feature. Third, Support Vector Machines (SVM) and Support Vector Regression (SVR) are used to construct ROMs based on the model inputs. The constructed SVR-ROMs are then used to predict scaling of QoIs. We also present estimates and inequalities on the QoIs, which inform that the species decay, mix, and produce in an exponential fashion. These inequalities also inform that a radial basis function is the most suitable kernel for the SVM/SVR models for QoIs. It is observed that R2-score for SVR-ROMs on unseen data is greater than 0.9, implying that the SVR-ROMs are able to predict the reaction-diffusion system state reasonably well. Finally, in terms of the computational cost, the proposed SVM-ROMs are O(107) times faster than running a high-fidelity finite element simulation for evaluating QoIs. This makes the proposed ML-based ROMs attractive for reactive-transport sensing and real-time monitoring applications as they are significantly faster yet reasonably accurate.

Mudunuru, Maruti K.↗

Generalization of QCD3 symmetry-breaking and flavored quiver dualities

We extend the recently proposed symmetry breaking scenario of QCD 3 to the so-called “master” (2 + 1)d bosonization duality, which has bosonic and fermionic matter on both ends. Using anomaly arguments, a phase diagram emerges with several novel regions. We then construct 2+1 dimensional dualities for flavored quivers using node-by-node dualization. Such dualities are applicable to theories which live on domain walls in QCD 4 -like theories with dynamical quarks. We also derive dualities for quivers based on orthogonal and symplectic gauge groups. Lastly, we support the conjectured dualities using holographic constructions, even though several aspects of this holographic construction remain mostly qualitative.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Hydropower Geotechnical Foundations: Current Practice and Innovation Opportunities for Low-Head Applications

Hydropower is a renewable energy resource that produces electricity from flowing water under pressure. Engineered hydropower structures, such as dams, are used to create a hydraulic head, enabling a turbinegenerator unit to convert pressurized flow into electricity. While hydropower has been a source of renewable energy since antiquity, new development in the United States has slowed in recent decades. Based on recent resource assessments, the largest opportunity to expand hydropower in the United States is from new stream-reach development (i.e., new hydropower development along stream-reaches that do not currently have hydroelectric facilities or other forms of infrastructure, such as dams). Roughly 75% of identified new stream-reach development potential is from low-head sites (less than 30 ft of head), which typically suffer from smaller power densities and higher normalized costs, given economies of scale. Hydropower developers and other stakeholders are thus interested in strategies to reduce initial capital costs while practicing sustainable development to maximize environmental compatibility with minimal disruption to natural aquatic life, sediment, and water flows. Historically, civil works have represented a significant cost driver for new hydropower development, with the foundation system representing a major cost component and source of uncertainty. The foundation system is the collection of engineered structural features (e.g. cutoff trenches, walls, grouting, anchors) constructed at or below the preconstruction ground surface that interfaces between the overlying structures (superstructures) and the bed material below (subsurface). Development of a hydropower foundation system must consider the various characteristics of the surrounding stream environment and subsurface while adhering to the engineering requirements of the superstructure that it supports. The care of water, excavation, and other construction activities are important features of foundation design and construction. The design and construction cost of the foundation system is largely dependent on the site geology and riverbed composition and is influenced by the level of geotechnical assessment required and conducted. Thus, a hydropower facility’s geotechnical foundation is often highly site-specific, with proper site selection and assessment being important to project success. The foundation system is designed to provide structural stability (of the foundation and dam), limit seepage, ensure public safety, and maintain functionality for the project life, during both construction and facility operations. Inadequate foundation or dam design can result in dam failure and the uncontrolled release of significant volumes of water, which could cause a high number of casualties and extensive property damage downstream of the failure. According to the Association of State Dam Safety Officials, approximately 30% of all historical dam failures in the United States are attributed to foundation or abutment defects, and another 20% are attributed to piping or seepage through the embankment, foundation, or abutment. To ameliorate these safety considerations, foundations often require massive amounts of construction material (e.g., grout, concrete, engineered dam fill) and long construction times. Foundation design also requires significant analysis prior to construction because the initial in-stream and abutment subsurface conditions are site-specific, and sufficient data for them often are lacking. Current practice requires on-site assessment, using expensive drilling and invasive and non-invasive investigation methods, to determine the expected cost of foundation material and treatment. Additionally, foundation construction often requires site dewatering (and other care of water activities), which involves constructing temporary diversion structures upstream and often downstream, called cofferdams, and water diversion systems that route water around the construction site. Cofferdams and water diversion systems can drastically increase construction costs and contribute to environmental disruption, including modification of flow patterns and benthic habitats. Given the technical, economic, and environmental challenges associated with hydropower foundations, opportunities exist to improve the current state of practice and to develop new and innovative solutions to Hydropower is a renewable energy resource that produces electricity from flowing water under pressure. Engineered hydropower structures, such as dams, are used to create a hydraulic head, enabling a turbinegenerator unit to convert pressurized flow into electricity. While hydropower has been a source of renewable energy since antiquity, new development in the United States has slowed in recent decades. Based on recent resource assessments, the largest opportunity to expand hydropower in the United States is from new stream-reach development (i.e., new hydropower development along stream-reaches that do not currently have hydroelectric facilities or other forms of infrastructure, such as dams). Roughly 75% of identified new stream-reach development potential is from low-head sites (less than 30 ft of head), which typically suffer from smaller power densities and higher normalized costs, given economies of scale. Hydropower developers and other stakeholders are thus interested in strategies to reduce initial capital costs while practicing sustainable development to maximize environmental compatibility with minimal disruption to natural aquatic life, sediment, and water flows. Historically, civil works have represented a significant cost driver for new hydropower development, with the foundation system representing a major cost component and source of uncertainty. The foundation system is the collection of engineered structural features (e.g. cutoff trenches, walls, grouting, anchors) constructed at or below the preconstruction ground surface that interfaces between the overlying structures (superstructures) and the bed material below (subsurface). Development of a hydropower foundation system must consider the various characteristics of the surrounding stream environment and subsurface while adhering to the engineering requirements of the superstructure that it supports. The care of water, excavation, and other construction activities are important features of foundation design and construction. The design and construction cost of the foundation system is largely dependent on the site geology and riverbed composition and is influenced by the level of geotechnical assessment required and conducted. Thus, a hydropower facility’s geotechnical foundation is often highly site-specific, with proper site selection and assessment being important to project success. The foundation system is designed to provide structural stability (of the foundation and dam), limit seepage, ensure public safety, and maintain functionality for the project life, during both construction and facility operations. Inadequate foundation or dam design can result in dam failure and the uncontrolled release of significant volumes of water, which could cause a high number of casualties and extensive property damage downstream of the failure. According to the Association of State Dam Safety Officials, approximately 30% of all historical dam failures in the United States are attributed to foundation or abutment defects, and another 20% are attributed to piping or seepage through the embankment, foundation, or abutment. To ameliorate these safety considerations, foundations often require massive amounts of construction material (e.g., grout, concrete, engineered dam fill) and long construction times. Foundation design also requires significant analysis prior to construction because the initial in-stream and abutment subsurface conditions are site-specific, and sufficient data for them often are lacking. Current practice requires on-site assessment, using expensive drilling and invasive and non-invasive investigation methods, to determine the expected cost of foundation material and treatment. Additionally, foundation construction often requires site dewatering (and other care of water activities), which involves constructing temporary diversion structures upstream and often downstream, called cofferdams, and water diversion systems that route water around the construction site. Cofferdams and water diversion systems can drastically increase construction costs and contribute to environmental disruption, including modification of flow patterns and benthic habitats. Given the technical, economic, and environmental challenges associated with hydropower foundations, opportunities exist to improve the current state of practice and to develop new and innovative solutions to challenges frequently encountered with traditional approaches. With this understanding, it is critically important to understand and document the current state of practice for hydropower geotechnical foundations, identify key challenges, and define opportunities for innovative solutions. To this end, this report documents the current state of practice across the three main phases of geotechnical foundation development: (1) geotechnical site assessment, (2) design, and (3) construction for hydropower systems. It also describes the major challenges with conventional approaches and identifies opportunities for innovation to reduce hydropower foundations costs, timelines, and risks. Key takeaways from this report include the following: Approximately 80% of available low-head sites are expected to have foundations on soil beds rather than rock beds, suggesting that rockfill and earthfill dams may be the most cost-effective conventional dam type for new projects.; Geotechnical and geologic investigation activities are time-consuming and expensive but are essential to define the parameters and criteria needed for foundation design.; Certain riverbed soil and bedrock types present significant technical challenges or require expensive foundation construction, which can prove financially prohibitive for low-head project development.; Modular hydropower design and prefabricated modular foundations represent a promising but unproven paradigm for new hydropower development. Design and construction approaches using optimized and highly repeatable, reliable components would benefit project cost, time, and risk but require additional research and development.; Temporary construction features for foundations, including cofferdams, water diversion, and water control systems, can prove costly and have inherent construction risk.; For economically viable development, hydropower geotechnical foundations should be limited to 4 to 15% of the project’s total initial capital costs. Many proposed projects have experienced cost overruns attributable to foundation difficulties or surprises during construction. These overruns may have been due to inadequate investigations, lack of adequate engineering effort to tailor the structures to site geology and topography, and/or contractual terms, among other considerations.; Challenges for hydropower foundations and opportunities for innovative technology solutions are identified in the following areas (consistent with the three main phases of foundation development): Geotechnical site assessment, Foundation design and materials, Construction methods and technology. Ultimately, this report aims to provide information about geotechnical foundations for low-head hydropower and to motivate transformative technologies to support hydropower growth.

13 HYDRO ENERGY↗

Dynamic, risk informed decision support systems and methods

The present disclosure is directed to a decision support system or tool based on a Bayesian Network (BN) framework. The diagnostic support tool is created by using advanced Probabilistic Risk Assessment (PRA) method(s) to construct Bayesian Networks (BNs) that form a Bayesian Decision Support Process (BDSP) to provide science-based decision support for understanding and managing events in complex systems. In an embodiment, the PRA method(s) may include Discrete Dynamic Event Trees (DDETs) and simulations.

Groth, Katrina↗

Section 106 Recordation, Interpretation, and Documentation for the Demolition of Buildings 9201-5 and 9204-4, Y-12 National Security Complex, Oak Ridge, Tennessee

In 2019 and 2020, Cultural Resource Analysts, Inc. (CRA), began preparing recordation packages for 18 World War II and Cold War Era buildings slated for demolition at the request of Consolidated Nuclear Security, LLC (CNS), on behalf of the U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA). The recordations for these 18 buildings, which are located within what is now known as the Y-12 National Security Complex (Y-12) in Oak Ridge, Tennessee, were prepared and submitted in two separate packages. The first report (EC-NP-004) was prepared as a mitigation measure to address adverse effects that will result from the proposed demolition of 16 support and ancillary buildings. The current report is the second of the two packages and addresses the last two of the 18 buildings slated for demolition (9201-5 and 9204-4), which are two of the large process buildings located at Y-12. All 18 of these buildings have previously been determined eligible for listing in the National Register of Historic Places (NRHP). The two buildings, Building 9201-5 and Building 9204-4, are located south of Bear Creek Road and west of the main Y-12 entrance gate. Both buildings were constructed as uranium enrichment facilities in support of the Manhattan Project, a top-secret World War II mission to develop the world’s first nuclear weapons. Building 9201-5, completed in October 1944, is the Alpha-5 process facility and Building 9204-4, completed in Fall 1945, is the Beta-4 process facility. Over the years, these facilities were repurposed for a number of different functions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Is Clean Hydrogen Production a Good Fit for Questa? (Final Economic Impact Results) [Slides]

The Village of Questa, New Mexico is aiming to become a regional clean energy hub with robust and diverse employment opportunities for the local community supported by the energy sector and by other businesses inspired or attracted by abundant clean energy, outdoor recreation, and cultural opportunities. A coalition of stakeholders in the Village of Questa, comprising the Village, Kit Carson Electric Cooperative (KCEC), Questa Economic Development Fund, and Chevron, is exploring options to develop hydrogen production facilities as an opportunity to create jobs, provide reliable clean energy, and utilize former mine resources. Questa is home to a molybdenum mine owned by Chevron that closed in 2014. Several residents in Questa and surrounding communities lost their jobs when the mine closed and transitioned from active operations into environmental remediation. Although remediation efforts have been ongoing since 2014 and are expected to continue for at least 16 more years, the number of jobs with Chevron is much smaller now than it was before the closure. Between available workforce, brownfield land, and water rights formerly supporting mine operations but now in a transition period, there are considerable local resources that could be directed toward clean energy generation. Questa's electricity supply is already 100% solar during daylight hours thanks to Kit Carson Electric Cooperative's (KCEC's) strategic decision-making and partnering over the last decade. Now, Questa, KCEC, and Chevron are exploring the potential costs and benefits of siting an electrolytic hydrogen production facility and additional solar photovoltaic (PV) capacity in Questa to further advance the region's clean energy economy. In this report, we estimated the potential economic impacts (i.e., jobs, value added, gross output, tax revenue) of constructing and operating a combined hydrogen (32 MW polymer electrolyte membrane electrolizer + 7.5 MW fuel cell) and solar facility (22.5 MW) in the Village of Questa, as well as the resulting economic spillovers to Taos County and the state of New Mexico. We employ an input-output model that leverages IMPLAN's economic data for the region complemented by construction and operating expenses estimated by NREL and feedback from the local coalition to evaluate the direct, indirect and induced effects of the project construction (transient impacts) and operation (more permanent impacts). Based on the area's average trade profile, feedback from the coalition and current market conditions, these projects are expected to support 487 full-time equivalent jobs during construction, generating $\$24$ million in income for those workers and $\$82$ million in local economic activity in the state. Of those jobs, 106 are expected to be construction sector jobs. These investments are also estimated to add $\$36.5$ million to New Mexico's gross state product (GSP). In the Village of Questa, we estimate 16 jobs will be supported in construction and transportation industries, generating $\$0.9$ million in earnings. In Taos County, the construction phase is expected to support 285 jobs primarily in construction and professional services, while manufacturing jobs dominate the results for the Rest of New Mexico. The Village is also estimated to receive $\$0.9$ million in tax revenue from the construction phase alone. Once in operation, the project continues to impact the state and Questa. Around 20 jobs (full-time equivalent for each year of operation) are supported across New Mexico, with approximately 11 directly employed in Questa by both facilities. The total annual local economic activity supported by ongoing operations is just over $\$1.3$ million/yr, generating $\$1.6$ million/yr in additional income in the state. Annual operations are estimated to add $\$2.1$ million to the state's GSP. The Village is expected to receive around $\$43,000$/yr in tax revenue. Impacts vary significantly depending on which businesses are supplying materials, equipment and services, and where construction workers reside. Choosing local suppliers will most benefit Questa and the New Mexico economy, adding up to 500 jobs during construction and 13 long-term jobs. Local and state governments may consider ways to incentivize local businesses in order to maximize economic benefits.

08 HYDROGEN↗

Is Clean Hydrogen Production a Good Fit for Questa? Final Economic Impact Results

The Village of Questa, New Mexico is aiming to become a regional clean energy hub with robust and diverse employment opportunities for the local community supported by the energy sector and by other businesses inspired or attracted by abundant clean energy, outdoor recreation, and cultural opportunities. A coalition of stakeholders in the Village of Questa, comprising the Village, Kit Carson Electric Cooperative (KCEC), Questa Economic Development Fund, and Chevron, is exploring options to develop hydrogen production facilities as an opportunity to create jobs, provide reliable clean energy, and utilize former mine resources. Questa is home to a molybdenum mine owned by Chevron that closed in 2014. Several residents in Questa and surrounding communities lost their jobs when the mine closed and transitioned from active operations into environmental remediation. Although remediation efforts have been ongoing since 2014 and are expected to continue for at least 16 more years, the number of jobs with Chevron is much smaller now than it was before the closure. Between available workforce, brownfield land, and water rights formerly supporting mine operations but now in a transition period, there are considerable local resources that could be directed toward clean energy generation. Questa's electricity supply is already 100% solar during daylight hours thanks to Kit Carson Electric Cooperative's (KCEC's) strategic decision-making and partnering over the last decade. Now, Questa, KCEC, and Chevron are exploring the potential costs and benefits of siting an electrolytic hydrogen production facility and additional solar photovoltaic (PV) capacity in Questa to further advance the region's clean energy economy. In this report, we estimated the potential economic impacts (i.e., jobs, value added, gross output, tax revenue) of constructing and operating a combined hydrogen (32 MW polymer electrolyte membrane electrolizer + 7.5 MW fuel cell) and solar facility (22.5 MW) in the Village of Questa, as well as the resulting economic spillovers to Taos County and the state of New Mexico. We employ an input-output model that leverages IMPLAN's economic data for the region complemented by construction and operating expenses estimated by NREL and feedback from the local coalition to evaluate the direct, indirect and induced effects of the project construction (transient impacts) and operation (more permanent impacts). Based on the area's average trade profile, feedback from the coalition and current market conditions, these projects are expected to support 487 full-time equivalent jobs during construction, generating $\$24$ million in income for those workers and $\$82$ million in local economic activity in the state. Of those jobs, 106 are expected to be construction sector jobs. These investments are also estimated to add $\$36.5$ million to New Mexico's gross state product (GSP). In the Village of Questa, we estimate 16 jobs will be supported in construction and transportation industries, generating $\$0.9$ million in earnings. In Taos County, the construction phase is expected to support 285 jobs primarily in construction and professional services, while manufacturing jobs dominate the results for the Rest of New Mexico. The Village is also estimated to receive $\$0.9$ million in tax revenue from the construction phase alone. Once in operation, the project continues to impact the state and Questa. Around 20 jobs (full-time equivalent for each year of operation) are supported across New Mexico, with approximately 11 directly employed in Questa by both facilities. The total annual local economic activity supported by ongoing operations is just over $\$1.3$ million/yr, generating $\$1.6$ million/yr in additional income in the state. Annual operations are estimated to add $\$2.1$ million to the state's GSP. The Village is expected to receive around $\$43,000$/yr in tax revenue. Impacts vary significantly depending on which businesses are supplying materials, equipment and services, and where construction workers reside. Choosing local suppliers will most benefit Questa and the New Mexico economy, adding up to 500 jobs during construction and 13 long-term jobs. Local and state governments may consider ways to incentivize local businesses in order to maximize economic benefits.

08 HYDROGEN↗

Node-Accessible Zirconium MOFs

High-stability, zirconium-based metal–organic frameworks are attractive as heterogeneous catalysts and as model supports for uniform arrays of subsequently constructed heterogeneous catalysts—for example, MOF-node-grafted metal–oxy and metal–sulfur clusters. For hexa-Zr(IV)-MOFs characterized by nodes that are less than 12-connected, sites not used for linkers are ideally occupied by reactive and displaceable OH/H 2 O pairs. Here, the desired pairs are ideal for grafting the aforementioned catalytic clusters, while aqua-ligand lability renders them effective for exposing highly Lewis-acidic Zr(IV) sites (catalytic sites) to candidate reactants. New single-crystal X-ray studies of an eight-connected Zr-MOF, NU-1000, reveal that conventional activation fully removes modulator ligands, but replaces them with three node-blocking formate ligands (from solvent decomposition) and only one OH/H 2 O pair, not four—a largely overlooked complication that now appears to be general for Zr-MOFs. Here we describe an alternative activation protocol that effectively removes modulators, avoids formate, and installs the full complement of terminal OH/H 2 O pairs. It does so via an unusual isolatable intermediate featuring eight aqua ligands and four non-ligated chlorides—again as supported by single-crystal X-ray data. We find that complete replacement of node-blocking modulators/formate with the originally envisioned OH/OH 2 pairs has striking consequences; here we touch upon just three. First, elimination of unrecognized formate renders aqua ligands much more thermally labile, enabling open Zr(IV) sites to be obtained at lower temperature. Second, in the absence of formate, which otherwise links and locks pairs of node Zr(IV) ions, reversible removal of aqua ligands engenders reversible contraction of MOF meso- and micropores, as evidenced by X-ray diffraction. Third, formate replacement with OH/OH 2 pairs renders NU-1000 ca.10× more active for catalytic hydrolytic degradation of a representative simulant of G-type chemical warfare agents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

FINAL TECHINICAL REPORT THUNDERING BUFFALO HEALTH AND WELLNESS CENTER

This U.S. Department of Energy, Office of Indian Energy supported project consists of energy conservation measures (ECMs) and a solar photovoltaic (PV) system to reduce cost of utility bills in a newly constructed Fort Peck Wellness Center, for use by tribal members in improving their physical and mental wellness. Construction of the building was outside the scope of the DOE supported project. A new 2-story wellness center was designed and constructed in Poplar, Montana. The wellness center is comprised of fitness areas, gymnasium, pool and spa, offices, and BOH support areas. The building was completed and has been operational for more than a year. A final measurement and verification of energy savings was completed after one year of operation and the results are presented herein, showing an energy savings 20% higher than the originally models indicated.

14 SOLAR ENERGY↗

Direct Air Capture and Utilization System (DACUS): FEED Study of CarbonCapture Inc. DAC and CarbonCure Utilization Technologies Using United States Steel’s Gary Works Plant Waste Heat

The effects of climate change are drastically perceived through the alarming rates of severe events such as flooding, hurricanes, wildfires, global temperature rise, sea-level rise, and ocean acidification etc., which has prompted the nations across the globe to control & reduce greenhouse gas (GHG) emissions, by massive adoption of electric vehicles, switching to renewal energy sources and promoting sustainable green products. However, recent climate studies have shown that such efforts will not be enough to keep the global temperature rising under 1.5° Celsius by the year 2050, which lead to the development of multiple Direct Air Capture (DAC) technologies. A DAC system extracts CO2 directly from the atmosphere, which is either stored underground for long term or utilized in other processes. The DACUS proposed at U.S. Steel Corporation’s Gary Works Plant in Gary, Indiana, will include an innovative DAC technology from CarbonCapture Inc. (CCI), which will be collocated and powered by waste heat from the steel plant to capture CO2 from ambient air, and CarbonCure CO2 utilization technology- which is a commercial technology that is already installed and in use by early adopters in more than 150 concrete mixing plants across North America and Asia. The University of Illinois at Urbana Champaign spearheaded this Front-End Engineering Design (FEED) study project, which was funded by US Department of Energy (DOE), aimed at designing a state-of-the art DACU system that can remove minimum of 5,000 tonne/year net CO2 from air (based on cradle-to-gate LCA) and converting the captured CO2 into low carbon intensity products. The off takers of the low Carbon product produced by the DACUS have also been identified near the steel plant in the Indiana, Illinois & Wisconsin Region. This creates a full CO2 value chain and provides a means to assess the impact of this holistic approach on job creation, regional economic impact, and environmental justice. DACUS is a promising new technology for reducing greenhouse gas in the atmosphere. Operation costs are minimized by locating CCI’s innovative DAC collector at United States Steel's Gary Works site where waste heat is utilized. Carbon emissions are minimized in CO2 transportation. The captured CO2 will be permanently sequestered in concrete used as construction material. This DOE funded FEED study demonstrates a full CO2 value chain for a DACU system, supported by an industrial facility. If this project were constructed, it would have a very positive and lasting impact on both the environment and the community.

42 ENGINEERING↗

Hybrid data-driven cement-stabilized soil design: An integration of machine learning, multi-objective optimization, and life cycle assessment

Soil stabilization is crucial in geotechnical engineering, yet conventional methods are often time-consuming, resource-intensive, and environmentally unsustainable. Despite growing interest in Machine Learning (ML) and optimization tools for mix design, few studies integrate these methods with decision-making techniques and environmental assessment to support practical implementation. This study proposes a hybrid data-driven framework for predicting strength, optimizing mix compositions, and evaluating environmental impacts via life cycle assessment of cement-stabilized soft soils. Six ML models were evaluated, and the top-performing eXtreme Gradient Boosting (XGB) model was further improved using the Grey Wolf Optimizer (GWO). The optimized XGB-GWO model, integrated with a polynomial cost function, served as the objective function in a multi-objective optimization problem solved via the Non-Dominated Sorting Genetic Algorithm II (NSGA-II), with final mix selection guided by the entropy-weighted TOPSIS method. Validation through a case study produced mix designs offering superior strength-cost trade-offs, with the optimal mix achieving 2243.2 kPa unconfined compressive strength and a 16.07 % reduction in carbon emissions compared to the highest-cost design. In conclusion, this study offers a sustainable, scalable approach to soil stabilization and supports informed decision-making in construction.

Life cycle assessment↗

Direct Evidence for a Sequential Electron Transfer–Proton Transfer Mechanism in the PCET Reduction of a Metal Hydroxide Catalyst

Here, the proton-coupled electron transfer (PCET) mechanism for the reaction M ox -OH + e − + H + → M red -OH 2 was de-termined through kinetic resolution of the independent electron transfer (ET) and proton transfer (PT) steps. The reaction of interest was triggered by visible light excitation of [Ru II (tpy)(bpy′)H 2 O] 2+ , Ru II -OH 2 , where tpy is 2,2′:6′,2″-terpyridine and bpy′ is 4,4′-diaminopropylsilatrane-2,2′-bipyridine, anchored to In 2 O 3 :Sn (ITO) thin films in aqueous solutions. Interfacial kinetics for the PCET reduction reaction were quantified by nanosecond transient absorption spectroscopy as a function of solution pH and applied potential. Data acquired from pH = 5-10 revealed a stepwise electron-transfer proton-transfer (ET-PT) mechanism, while kinetic measurements made below the pK a (Ru III -OH/OH 2 ) = 1.3 were used to study the analogous interfacial reaction where electron transfer was the only mechanistic step. Analysis of this data with a recently reported multi-channel kinetic model was used to construct a PCET zone diagram and supported the assignment of an ET-PT mechanism from pH = 5-10. Ultimately, this study represents a unique example amongst M ox -OH/M red -OH 2 reactivity where the protona-tion and oxidation state of the intermediate was kinetically and spectrally resolved to firmly establish the PCET mechanism.

Charge transfer↗

CRISPR-COPIES: an in silico platform for discovery of neutral integration sites for CRISPR/Cas-facilitated gene integration

Abstract The CRISPR/Cas system has emerged as a powerful tool for genome editing in metabolic engineering and human gene therapy. However, locating the optimal site on the chromosome to integrate heterologous genes using the CRISPR/Cas system remains an open question. Selecting a suitable site for gene integration involves considering multiple complex criteria, including factors related to CRISPR/Cas-mediated integration, genetic stability, and gene expression. Consequently, identifying such sites on specific or different chromosomal locations typically requires extensive characterization efforts. To address these challenges, we have developed CRISPR-COPIES, a COmputational Pipeline for the Identification of CRISPR/Cas-facilitated intEgration Sites. This tool leverages ScaNN, a state-of-the-art model on the embedding-based nearest neighbor search for fast and accurate off-target search, and can identify genome-wide intergenic sites for most bacterial and fungal genomes within minutes. As a proof of concept, we utilized CRISPR-COPIES to characterize neutral integration sites in three diverse species: Saccharomyces cerevisiae, Cupriavidus necator, and HEK293T cells. In addition, we developed a user-friendly web interface for CRISPR-COPIES (https://biofoundry.web.illinois.edu/copies/). We anticipate that CRISPR-COPIES will serve as a valuable tool for targeted DNA integration and aid in the characterization of synthetic biology toolkits, enable rapid strain construction to produce valuable biochemicals, and support human gene and cell therapy applications.

59 BASIC BIOLOGICAL SCIENCES↗

Using MLIR Framework for Codesign of ML Architectures Algorithms and Simulation Tools

MLIR (Multi-Level Intermediate Representation), is an extensible compiler framework that supports high-level data structures and operation constructs. These higher-level code representations are particularly applicable to the artificial intelligence and machine learning (AI/ML) domain, allowing developers to more easily support upcoming heterogeneous AI/ML accelerators and develop flexible domain specific compilers/frameworks with higher-level intermediate representations (IRs) and advanced compiler optimizations. The result of using MLIR within the LLVM compiler framework is expected to yield significant improvement in the quality of generated machine code, which in turn will result in improved performance and hardware efficiency

97 MATHEMATICS AND COMPUTING↗

April 2024 Public Town Hall [Slides]

Regional development plan: To be successful on-site, we also need support from the surrounding area. Ongoing construction between White Rock and Los Alamos in key areas on LANL property.

99 GENERAL AND MISCELLANEOUS↗

Final Technical Report (FTR) - DE-EE0009084: Prefabricated Construction: Guidance, Technical Assistance, and Virtual Inspections

This final technical report summarizes research, case studies, and resources developed from 2020–2025 on prefabricated construction and remote virtual inspections. It documents key findings on benefits, challenges, and best practices, highlights examples from multiple states, and provides guidance to support wider adoption of these innovations in the construction sector.

99 GENERAL AND MISCELLANEOUS↗