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At least 937 records · Page 52

Treatment of Prostate Cancer with CD46-targeted 225 Ac Alpha Particle Radioimmunotherapy

Radiopharmaceutical therapy is changing the standard of care in prostate cancer and other malignancies. We previously reported high CD46 expression in prostate cancer and developed an antibody–drug conjugate and immunoPET agent based on the YS5 antibody, which targets a tumor-selective CD46 epitope. Here, we present the preparation, preclinical efficacy, and toxicity evaluation of [ 225 Ac]DOTA-YS5, a radioimmunotherapy agent based on the YS5 antibody. [ 225 Ac]DOTA-YS5 was developed, and its therapeutic efficiency was tested on cell-derived (22Rv1, DU145), and patient-derived (LTL-545, LTL484) prostate cancer xenograft models. Biodistribution studies were carried out on 22Rv1 tumor xenograft models to confirm the targeting efficacy. Toxicity analysis of the [ 225 Ac]DOTA-YS5 was carried out on nu/nu mice to study short-term (acute) and long-term (chronic) toxicity. Biodistribution study shows that [ 225 Ac]DOTA-YS5 agent delivers high levels of radiation to the tumor tissue (11.64% ± 1.37%ID/g, 28.58% ± 10.88%ID/g, 29.35% ± 7.76%ID/g, and 31.78% ± 5.89%ID/g at 24, 96, 168, and 408 hours, respectively), compared with the healthy organs. [ 225 Ac]DOTA-YS5 suppressed tumor size and prolonged survival in cell line–derived and patient-derived xenograft models. Toxicity analysis revealed that the 0.5 μCi activity levels showed toxicity to the kidneys, likely due to redistribution of daughter isotope 213 Bi. [ 225 Ac]DOTA-YS5 suppressed the growth of cell-derived and patient-derived xenografts, including prostate-specific membrane antigen–positive and prostate-specific membrane antigen–deficient models. Overall, this preclinical study confirms that [ 225 Ac]DOTA-YS5 is a highly effective treatment and suggests feasibility for clinical translation of CD46-targeted radioligand therapy in prostate cancer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Diffusion bonding of tungsten-vanadium-zirconium using vacuum hot pressing for the development of a low decay heat cladding solution for tungsten spallation targets

Tantalum has been used as cladding material for water-cooled solid tungsten targets at many leading spallation neutron production facilities thanks to its high neutron yield, manageable radiation damage behavior, and excellent corrosion/erosion resistance in radiation environments. However, from a safety hazard perspective, thermal neutron capture of tantalum in spallation environments causes a high specific decay heat in the target volume, which often becomes a limiting factor in increasing the beam power on the target. In this paper, we studied vacuum hot pressing (VHP) parameters to diffusion bond zirconium to tungsten to explore the feasibility of using zirconium alloys as an alternative cladding material to tantalum. Zirconium alloys have long been used as cladding material for early generation solid spallation targets, and nuclear fuel rods. In spallation environments zirconium has significantly lower decay heat with shorter decay time compared to tantalum. The hot isostatic pressing (HIP) of zirconium and tungsten is known to produce limited bonding quality due to the formation of the brittle ZrW2 intermetallic layer. To overcome this problem, placing a vanadium interlayer between tungsten and zirconium has been proposed by exploring parameter space in binary alloy phase diagrams. Under the VHP conditions, 860 ◦C at 70 MPa for 4 hours, Zr-V and V-W showed good diffusion bonding, which demonstrates the feasibility of a single step HIP process to make the zirconium alloy clad tungsten spallation volumes.

Lee, Yong Joong↗

Machine-Learning-Based Rotating Detonation Engine Diagnostics: Evaluation for Application in Experimental Facilities

Real-time monitoring of combustion behavior is a crucial step toward actively controlled rotating detonation engine (RDE) operation in laboratory and industrial environments. Various machine learning methods have been developed to advance diagnostic efficiencies from conventional postprocessing efforts to real-time methods. Here this work evaluates and compares conventional techniques alongside convolutional neural network (CNN) architectures trained in previous studies, including image classification, object detection, and time series classification, according to metrics affecting diagnostic feasibility, external applicability, and performance. Real-time, capable diagnostics are deployed and evaluated using an altered experimental setup. Image-based CNNs are applied to externally provided images to approximate dataset restrictions. Image classification using high-speed chemiluminescence images and time series classification using high-speed flame ionization and pressure measurements achieve classification speeds enabling real-time diagnostic capabilities, averaging laboratory-deployed diagnostic feedback rates of 4–5 Hz. Object detection achieves the most refined resolution of 20 μs in postprocessing. Image and time series classification require the additional correlation of sensor data, extending their time-step resolutions to 80 ms. Comparisons show that no single diagnostic approach outperforms its competitors across all metrics. This finding justifies the need for a machine learning portfolio containing a host of networks to address specific needs throughout the RDE research community.

33 ADVANCED PROPULSION SYSTEMS↗

PET Imaging of Leg Arteries for Determining the Input Function in PET/MRI Brain Studies Using a Compact, MRI-Compatible PET System

In this work, we used a compact, high-resolution, and magnetic resonance imaging (MRI)-compatible positron emission tomography (PET) camera (VersaPET) to assess the feasibility of measuring the image-derived input function (IDIF) from arteries in the leg with the ultimate goal of enabling fully quantitative PET brain imaging without blood sampling. We used this approach in five 18 F-FDG PET/MRI brain studies in which the input function was also acquired using the gold standard of serial arterial blood sampling. After accounting for partial volume, dispersion, and calibration effects, we compared the metabolic rates of glucose (MRglu) quantified from VersaPET IDIFs in 80 brain regions to those using the gold standard and achieved a bias and variability of <5% which is within the range of reported test-retest values for this type of study. We also achieved a strong linear relationship (R 2 >0.97) against the gold standard across regions. The results of this preliminary study are promising and support further studies to optimize methods, validate in a larger cohort, and extend to the modeling of other radiotracers.

47 OTHER INSTRUMENTATION↗

Characterization of Coal Refuse Sites in West Virginia: Stream Loss, Volume Estimation, and Land Cover Analysis for Restoration Feasibility

Coal refuse disposal across Appalachia has resulted in widespread environmental degradation, including stream burial, landscape destabilization, and long-term hydrologic impacts. This study provides a GIS-based spatial characterization of 623 coal refuse sites in West Virginia, evaluating their potential for ecological and economic restoration. Stream loss was quantified through digitization of historic topographic maps, revealing over 194,500 meters of historically present streams lost, with 105,000 meters directly buried beneath refuse piles. Volume estimation using empirical Bayesian kriging and modern LiDAR surfaces indicated approximately 1.96 billion cubic meters of deposited refuse. Land cover analysis based on NAIP-derived classification showed that 48% of the total site area was forested, while 15% remained barren. These results highlight not only the environmental footprint of legacy refuse deposits but also their potential for restoration through stream daylighting and beneficial reuse. Emerging opportunities, including rare earth element recovery and mitigation banking, may offer economic incentives to facilitate reclamation. This work establishes a spatial framework to prioritize refuse sites for restoration, balancing ecological uplift with feasible material management strategies.

58 GEOSCIENCES↗

Kinetics Modeling and Reactor Design Study of Glucose-to-Terpenes Cell-Free Conversion

Cell-free systems offer many advantages over traditional biological conversion by eliminating biological growth constraints. It also offers easy manipulation and finetuning of the reaction conditions for each individual enzyme. The conversion of cellulosic glucose to Limonene, a terpene, is a promising pathway for producing fuels and chemicals. Recent advances in developing cell-free systems focuses on bench scale optimization of terpene yield and to demonstrate its feasibility towards commercialization [1,2]. There is significant knowledge gap regarding reaction kinetics of these cell-free systems to further study how it will perform at larger scale. We present here, our studies on reaction kinetics and reactor design implications of cell-free glucose to Limonene conversion to facilitate the further development and commercialization of this process. We developed a novel kinetic model based on the metabolic-network structure of the cell-free system with multi-substrate reversible Michaelis-Menten rate law. To estimate kinetic parameters for this system of rate equations, we employed Bayesian optimization to perform global search with the assistance of gaussian processes to balance exploration and exploitation. The model parameters estimated showed good results compared with experimental data. The estimated parameters were used to perform sensitivity analysis. We found that Hexokinase is one of the most critical enzymes that affect the conversion of the glucose. We also observed that abundance of co-factors is also critical to the conversion of glucose to limonene. We investigated packed bed reactors with enzymes immobilized on the surface of particles to convert glucose stream into Limonene for larger scale production. The reactor design such as particle size, enzyme loading, and flow rate are found to be critical for improving yields. [1] Dudley, Q.M., Nash, C.J. and Jewett, M.C., 2019. Synthetic Biology, 4(1), p.ysz003. [2] Korman, T.P., Opgenorth, P.H. and Bowie, J.U., 2017. Nature communications, 8(1), p.15526.

09 BIOMASS FUELS↗

Large Area Airborne Contamination Monitoring

Current D&D operations at Hanford have demonstrated a flaw in the current state of the art capability of defining airborne contamination boundaries. Airborne particulate emissions of Pu-239 from CM2H operations on the Hanford Pu Finishing Plant were detected well beyond areas controlled for airborne plutonium, putting numerous workers at risk for radiological assimilations. Forty-two Hanford workers had positive bioassay results for plutonium uptake. Work areas determined to be free of airborne contamination as measured by state-of-the-art continuous alpha monitoring (CAM) systems were later discovered not to be. Airborne contamination was scattered to a such degree that CAM systems were surveying insufficient volumes of air to accurately predict where respiratory protection was required. A $\$ 19,000$ state of the art portable CAM system used at both Hanford and at SRS screens air for alpha activity at the rate of 1 CFM. This research project will explore the feasibility of using commercially available air purifying systems to screen significantly larger volumes of air for airborne actinide contamination. Commercial household HEPA based air purifying units screen large volumes of air, a simple $\$ 300$ unit being looked at for this study could screen a volume of air that would require over 300 of the $\$ 19,000$ CAMs. The goal of the project was to determine the feasibility of building a detection system capable of screening the air purifiers pre-filters and HEPA filters for any actinide bearing hot particles that have been captured. The simplest technologies available to Field-Radiological-Protection personnel are hand-held alpha field survey meters. With the size and the corrugated structure of these HEPA filters, hand screening is not practical. This project researched alternatives capable of automating this function. Two potential technologies were examined. One technology evaluated was the measurement of xray emissions from the actinides, taking advantage of the higher emission rates of the L x-rays compared to the gamma emissions of isotopes such as Pu-238 or Pu-239. High resolution to low resolution systems were evaluated. Branching ratio data on the actinides in the literature is incomplete, and a study was initiated to measure branching ratios of the various L emissions of a number of the plutonium isotopes. A Monte Carlo simulation was also run to calculate the effect the attenuating HEPA media would have on x-ray measurements on spectrometers centered in each quadrant above the surface of the HEPA. The second technology evaluated was measuring the light from a scintillating media applied to the surface of the HEPA filter using a ThorLabs Scientific-Grade Digital Camera Model 8051M. A light tight enclosure capable of holding the 2’x2’x1” HEPA filter was fabricated. Numerous scintillation media were evaluated for both the sensitivity and for resolution of measuring alpha activity. Figure 1 shows images of a 4”x4” section of HEPA filter with a 3 x 3 grid of Pu-238 contamination loaded inside the crevices of the HEPA.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Williston Basin Resource Study for Commercial-Scale Subsurface Hydrogen Storage

The Energy & Environmental Research Center (EERC), in partnership with the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL), the EERC’s State Energy Research Center (SERC), MPLX Operations LLC, and TC Energy Development Holdings Inc. (a subsidiary of TC Energy Corporation), studied the potential for subsurface hydrogen storage and recovery in the Williston Basin of western North Dakota. The project’s goal was to evaluate the feasibility of large-scale, secure geologic H 2 storage to support future hydrogen generation, storage, and use. This work included laboratory testing, H 2 –rock–fluid exposure experiments, literature reviews on H 2 embrittlement, and reservoir modeling and simulations. The study included an assessment of storage potential across three types of storage reservoirs using both reservoir simulation and DOE’s web-based tool SHASTA-HELP (Subsurface Hydrogen Assessment, Storage, and Technology Acceleration – Hydrogen Estimator for Logistical Planning), as well as investigation of potential H 2 production and markets for commercial-scale deployment. Building on prior EERC gas storage research, three storage options were selected for detailed evaluation: the Broom Creek Formation (a clastic saline reservoir), the Dickinson Lodgepole Mounds (DLM) complex (carbonate mud mound structures) of the Lodgepole Formation (an active oil and gas producing reservoir), and the Dunham Salt Interval of the Piper Formation (to be used for engineered salt cavern development). These targets were prioritized based on prior EERC research using datasets related to seal capacity, reservoir quality, mechanical integrity, and injectivity. Exposure tests on Broom Creek and DLM samples showed mineral dissolution and precipitation that increased brine salinity and altered reservoir rock surfaces. Although these results provide useful insight, they are limited by small sample sizes and short-term (30-day) exposure, requiring further study to assess long-term storage integrity. Salt formations were not tested because of their known nonreactivity and established mechanical stability. Results of reservoir simulations performed for a single site demonstrated that the Broom Creek Formation may be capable of receiving up to 42,000 tonnes of injected H 2 over 7 months via one well. H 2 recovery took place over 5 months, resulting in approximately 26,000 tonnes (~62% without cushion gas [CG]). This work suggests water production may be important and subsequent cycles of injection and production may perform more efficiently; however, significant site-specific work in the future is needed to assess actual reservoir performance of injection and withdrawal of H 2 storage. For oil reservoir potential, a multiple-well model was used to simulate injection of approximately 32,000 tonnes of H 2 into a single wellbore while simultaneously producing in place reservoir fluids from four offset wells to maintain reservoir pressure. The simulation results suggested a high recovery (~98%); in addition, cost advantages through existing infrastructure could be realized. Challenges in this reservoir include vi managing gas purity and leakage risks. In both scenarios, production of H 2 takes place in a single-well scenario with 10 cycles (7 months of injection and 5 months of production) over 10 years. Finally, the use of engineered caverns in the Dunhan Salt was evaluated, and the results suggest that while they have a smaller capacity (<1000 tonnes per cavern), they exhibit nearly complete gas recovery (>99%), fast response times, and low purity risk. While caverns in North Dakota may be smaller in capacity, fields can be developed in galleries to accommodate the volumetric needs and rapid turnaround times necessary to meet market demands. Geographic limitations and thin salt intervals in North Dakota may represent less total storage potential than salt domes elsewhere, but significant opportunities exist to expand this market for gas storage in North Dakota. A basinwide assessment was performed to estimate a first-of-its-kind value for H 2 storage on a large scale. DOE’s SHASTA-HELP, combined with EERC simulation work, was used to perform the assessment. Estimated H 2 storage potential varied widely for each formation type. The Broom Creek saline formation was estimated to have a storage potential of approximately 1.7–90.5 million tonnes (MMt). The DLM oil reservoirs were estimated to have 0.07–0.19 MMt of capacity. Notably, each of these estimates relies on significant assumptions regarding reservoir thickness, porosity, permeability, and CG needed for operation. Much research is needed to understand the true site-specific storage resource potential of each formation. Using the Dunham Salt Interval for cavern development may result in as much as 4.79 MMt (up to 2.87 MMt working gas) of H 2 storage potential. An important note for consideration is that the values presented here need significantly more geological characterization and engineering assessments prior to gaining confidence in performance. This will be a focal point for future research and development needs. The basinwide evaluation also indicated that North Dakota has significant H 2 generation potential, with estimates up to a possible 13 MMt annually, suggesting a substantial opportunity for H 2 market development and thus the need for commercial-scale H 2 storage to facilitate growth and resilience. Key Recommendations 1. Conduct detailed site characterization (3D seismic, well logs, core sampling) to reduce geologic uncertainty. 2. Perform techno-economic analyses incorporating market, regulatory, and incentive frameworks. 3. Investigate long-term interactions among H 2 , CGs, well materials, and formations to assess risks. 4. Develop pilot- and field-scale demonstrations to validate models and establish best practices.

03 NATURAL GAS↗

Initial Feasibility and Clinical Implementation of Daily MR-Guided Adaptive Head and Neck Cancer Radiation Therapy on a 1.5T MR-Linac System: Prospective R-IDEAL 2a/2b Systematic Clinical Evaluation of Technical Innovation

This prospective study is, to our knowledge, the first report of daily adaptive radiation therapy (ART) for head and neck cancer (HNC) using a 1.5T magnetic resonance imaging-linear accelerator (MR-linac) with particular focus on safety and feasibility and dosimetric results of an online rigid registration-based adapt to position (ATP) workflow.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Neutron Absorber Plate Characterization Plan for Criticality Experiments Design

After being used in nuclear installations, depleted fuel can still be highly reactive and must be handled securely to prevent any radiological or criticality concerns. In particular, spent fuel from use in nuclear power reactors must be stored and transported in specifically designed containers using neutron absorber materials to prevent criticality. Various neutron absorber material types exist and are manufactured by various entities, as thoroughly described in the Handbook of Neutron Absorber Materials for Spent Nuclear Fuel Storage and Transportation Applications written by EPRI. Presently, one of the most modern and most widely used types of neutron absorber material contains particles of boron carbide, or B 4 C, embedded in aluminum matrix: Boralcan, manufactured by Rio Tinto. It is very important for the community to know as much as possible about such neutron absorber materials. Therefore, in the recent years, a US Department of Energy National Nuclear Security Administration–Nuclear Criticality Safety Program funded project initiated design of an experiment that places Boralcan neutron-absorbing plates in an established critical assembly using low-enriched uranium fuel at the Sandia Pulsed Reactor Facility/Critical Experiments (SPRF/CX) apparatus at Sandia National Laboratories. The goal of the experiment is to produce high-quality benchmark data to submit to the International Criticality Safety Benchmark Evaluation Project (ICSBEP), for use in validating calculational tools and nuclear data by criticality safety analysts. The project, named IER-554, is currently in its final design stage, following a successful preliminary design. In the work documented in the design study, ten critical configurations using Boralcan neutron absorber plates were designed, and the experiment was proven to be feasible, with a predicted low k eff uncertainty around 100 pcm. An overview of the modeled cutout of the critical assembly with a Boralcan plate is shown in Figure 1, representing one of the configurations planned for the critical experiments. Before the plates are inserted in the critical assembly, it is necessary to know more about their composition and uniformity. This summary focuses on the plate characterization plans. Each plate will undergo (1) neutron transmission measurements at different locations to determine the 10 B areal density and (2) an in-depth x-ray computed tomography (XCT) examination to obtain the exact Sizes and distribution of the B4C powder particles inside the plates. In parallel, plate modeling studies are performed with a goal to determine the validity of the currently used approximation of modeling the neutron absorber plates as a homogeneous mixture of Aluminum 1100 alloy and B4C— instead of explicitly modeling the B4C particles. By using the experimental 10 B areal density measurements, and the exact size and location of the B4C particles obtained by XCT, a plate model can theoretically be built that reproduces the plate with extremely high fidelity. The results of this modeling study could increase the confidence of the criticality safety community in its modeling methods when using this type of neutron absorber material, and the industry could use these validations to change the boron loading credit limits from the U.S. Nuclear Regulatory Commission standard review plan for dry cask storage of spent nuclear fuel. The modeling calculations are performed with SCALE 6.3.0 using the KENO V.a sequence for criticality calculations with the ENDF/B-VIII.0 continuous-energy cross section library.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Assessing the suitability of sites near Pine Island Glacier for subglacial bedrock drilling aimed at detecting Holocene retreat–readvance

Abstract. Unambiguous identification of past episodes of ice sheet thinning below the modern surface and grounding line retreat inboard of present requires recovery and exposure dating of subglacial bedrock. Such efforts are needed to understand the significance and potential future reversibility of ongoing and projected change in Antarctica. Here we evaluate the suitability for subglacial bedrock drilling of sites in the Hudson Mountains, which are located in the Amundsen Sea sector of West Antarctica. We use an ice sheet model and field data – geological observations, glaciological observations and bedrock samples from nunataks, and ground-penetrating radar from subglacial ridges – to rate each site against four key criteria: (i) presence of ridges extending below the ice sheet, (ii) likelihood of increased exposure of those ridges if the grounding line was inboard of present, (iii) suitability of bedrock for drilling and geochemical analysis, and (iv) accessibility for aircraft and drilling operations. Our results demonstrate that although no site in the Hudson Mountains is perfect for this study when assessed against all criteria, the accessibility, N–S orientation and basaltic bedrock lithology of Winkie Nunatak's southernmost ridge (74.86° S, 99.77° W) make it a feasible site both for drilling and subsequent cosmogenic nuclide analysis. Furthermore, the ridge is strewn with glacial erratics at all elevations, providing valuable constraints on its early Holocene deglacial history. Based on our experiences during this study, we conclude with a series of recommendations for assessing site suitability for future bedrock drilling campaigns. We emphasise the importance of consulting a range of expertise prior to drilling and ensuring that sufficient field reconnaissance is undertaken (including obtaining detailed grids of radar survey data and bedrock samples).

58 GEOSCIENCES↗

Ambipolar Electrochemistry of Pre‐Intercalated Ti 3 C 2 T x MXene in Ionic Liquid Electrolyte

Abstract Cation intercalation with or without redox remains the dominant charge storage mechanism for two‐dimensional (2D) Ti 3 C 2 T x MXene. Anion‐based charge storage remains unexplored due to intrinsic negative surface charge of MXenes preventing spontaneous intercalation of anions and irreversible oxidation of Ti at anodic potentials in aqueous electrolytes. In this work, we report on the ambipolar electrochemical behavior of the Ti 3 C 2 T x in ionic liquid electrolyte over a 2.5 V electrochemically stable window. The experiments are conducted on a thin Ti 3 C 2 T x film current collector coated with an electroactive layer of small flakes (∼150 nm) of Ti 3 C 2 T x pre‐intercalated with 1‐ethyl‐3‐methylimidazolium bis‐(trifluoromethylsulfonyl)‐imide (EMIM‐TFSI) ionic liquid. Couples of redox peaks with a very small potential separation during the voltage sweep are observed at high negative (−0.75 V vs. Ag wire) and high positive (+0.75 V vs. Ag wire) potentials. Our experimental electrochemical data combined with density functional theory (DFT) calculations suggest feasibility of pseudo‐intercalation of TFSI anions between Ti 3 C 2 T x flakes. This study provides a pathway for elucidating anion intercalation for different MXene chemistries in solvent‐free electrolytes, which can lead to development of MXene based energy storage devices with improved performance.

Electrochemistry↗

Uncertainty improvement of 22 Na based radioactive tracer dilution for determining total mass of pyroprocessing molten salt systems by 154 Eu removal

To determine the total salt mass of the molten salt systems for pyroprocessing spent nuclear fuels, a 22 Na based radioactive tracer dilution was studied in Idaho National Laboratory in recent years. This 22 Na based RTD technique was deemed feasible, but due to the gamma energy peak of 22 Na coinciding with one of the energy peaks of 154 Eu radioisotope in the molten salt, the uncertainty of the 22 Na radioactivity in the 22 Na-spiked salt samples was quite high. To improve the uncertainty of the 22 Na based RTD technique, we proposed to chemically remove the 154 Eu of the salt samples by DGA resin for gamma spectroscopy. The effectiveness of removing 154 Eu on uncertainty improvement was evaluated. Furthermore, it was found that (1) the 154 Eu fission product effect on the uncertainty and detection limit can be effectively eliminated by chemically removing the 154 Eu during the salt sample preparation and (2) the uncertainty of 22 Na radioactivity in the salt samples for electrorefining was significantly improved from 13% to 2%, showing the potential of practical engineering application of 22 Na based RTD as a safeguards technique for molten salt systems for pyroprocessing spent nuclear fuels.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Characterization and alignment of a resonant cavity beam position monitor for the Compact LInear Collider (CLIC) project at CERN

Beam diagnostic devices are essential tools to sense the properties of the beam in particle accelerators. Beam Position Monitors (BPMs) are used to detect the transverse beam spatial coordinates. A large number of high-resolution resonant cavity BPMs, operating at 14GHz, are proposed to monitor the orbit of the two main beam linacs of the CLIC project. This paper discusses innovative calibration techniques on a dedicated test bench in the frame of the PACMAN project. The particular location of the electromagnetic center of the resonant cavity BPM is detected utilizing a stretched-wire measurement approach. Measurements, RF characterization and final fiducialization of the BPM electrical offset are treated with details. Initial studies through EM simulations of the cavity BPM are covered. The presented experimental results prove the feasibility of the alignment methodology with nanometric resolution.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Impacts of photovoltaic solar energy on soil carbon: A global systematic review and framework

Globally, solar energy is anticipated to be the primary source of electricity as early as 2050, and the greatest additions in capacity are currently in the form of large, ground-mounted photovoltaic solar energy facilities (GPVs). Growing interest lies in understanding and anticipating opportunities to increase soil carbon sequestration across the footprint and perimeter of both conventional and multi-use GPVs (e.g., ecovoltaics, agrivoltaics, and rangevolatics), especially as operators increasingly deputize as land managers. To date, studies on the relationship between soils and PV solar energy are limited to unique, localized sites. This study employed a systematic review to (i) identify a global corpus of 18 studies on interactions between GPVs and soils, (ii) collect and characterize 113 soil and soil-related experimental variables interacting with GPVs from this corpus, and (iii) synthesize trends among these experimental variables. Next, this study combined data from the systematic review with an iterative, knowledge co-production approach to produce a conceptual model for the study of soil and GPV interactions that applies to multiple installation types, scales, and contexts where GPVs are deployed, and identified research opportunities, threats, and priorities. This study's baseline understanding, conceptual model, and co-produced knowledge confer unique insight into the feasibility of combining soil carbon sequestration with the climate change mitigation potential of PV solar energy.

agrivoltaics↗

Computational design of passivants for CdTe grain boundaries

CdTe is the second most-widely deployed photovoltaic (PV) material due to its high efficiency and low manufacturing costs. Currently, polycrystalline CdTe (poly-CdTe) has a record efficiency of similar to 22%, which is still well below the theoretical limit (similar to 30%). Polycrystalline CdTe films that have incorporated Cl or Se show higher efficiency, possibly due to the segregation of these ions to the grain boundaries (GBs), where they may passivate the dangling bonds. However, the efficiency enhancement mechanisms of passivants in CdTe GBs, and the feasibility of employing alternative passivants, have not been well explored. Here, we present a systematic computational study of CdTe GBs with potential passivants, namely S, P, As, Se, and Sb on Te sites, and Na, Mg, Al, Sc, Cu, and Zn on Cd sites. Density functional theory (DFT) calculations were performed on GB dislocation core structures derived from scanning transmission electron microscopy (STEM) images of a model GB (bicrystal). We computed the segregation thermodynamics, electronic density of states, and charge variations near doped CdTe GBs. We find that segregation of impurities to GBs is thermodynamically favorable. For a Te-terminated core, Se, S, and P on Te sites effectively reduce midgap states. For both Cd-and Te-terminated dislocation cores, Sc and Al reduce midgap states when substituted for Cd atoms. Overall, the greatest improvement was achieved with co-doping, i.e. simultaneously substituting Te with Se and substituting Cd with Cu or Al. The elimination of midgap states is predicted to increase the photovoltaic efficiency of CdTe by reducing the recombination at grain boundaries.

14 SOLAR ENERGY↗

Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th–O Case Study

Density functional tight binding (DFTB) models for f-element species are challenging to parametrize owing to the large number of adjustable parameters. The explicit optimization of the terms entering the semiempirical DFTB Hamiltonian related to f orbitals is crucial to generating a reliable parametrization for f-block elements, because they play import roles in bonding interactions. However, since the number of parameters grows quadratically with the number of orbitals, the computational cost for parameter optimization is much more expensive for the f-elements than for the main group elements. In this work we present a set of efficient approaches for mitigating the hurdle imposed by the large size of the parameter space. A novel group-by-orbital correction functions for two-center bond integrals was developed. With this approach the number of parameters is reduced, and it grows linearly with the number of elements, maintaining the accuracy and the number of parameters, in the case of f elements, by more than 40%. The parameter optimization step was accelerated by means of the mini-batch BFGS method. This method allows parameter optimizations with much larger training sets than other single batch methods. A stochastic optimizer was employed that helped overcome shallow local minima in the objective function. The proposed algorithm was used to parametrize the DFTB Hamiltonian for the Th–O system, which was subsequently applied to the study of ThO 2 nanoparticles. The training set consisted of 6322 unique structures, which is barely feasible with conventional optimization methods. The optimized parameter set, LANL-ThO, displays good agreement with DFT-calculated properties such as energies, forces, and structures for both clusters and bulk ThO 2 . Benefiting from the fewer number of parameters and lower computational costs for objective function evaluations, this new approach shows its potential applications in DFTB parametrization for elements with high angular momentum, which present a challenge to conventional methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗