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At least 325 records · Page 18

Feasibility Studies and Downselection of New Materials and Manufacturing Technologies for Nuclear Applications

This report is intended to present the results of multi-laboratory collaborative studies on the feasibility and downselection of the structural materials that are newly considered for application to future nuclear energy technologies. The Advanced Materials and Manufacturing Techniques (AMMT) program has been implemented to develop cross-cutting technologies in support of a broad range of nuclear reactor technologies and to maintain U.S. leadership in materials and manufacturing technologies for nuclear energy applications. In line with these program objectives, this collaborative studies aim to explore new materials utilizing advanced manufacturing technologies. The FY23 research scope consists of the feasibility studies on new materials and relevant advanced manufacturing technologies, collection of materials properties data and knowledge through experiments and literature survey, and development and application of decision criteria matrix for downselecting candidate materials and manufacturing technologies. The three-laboratory efforts for FY23 have focused on the three new material groups including oxide dispersion strengthened (ODS) materials, refractory composites and alloys, and high entropy alloys (HEAs) investigated, respectively, by Oak Ridge National Laboratory (ORNL) (work package: CT-23OR130406), Los Alamos National Laboratory (LANL) (CT-23LA130403) and Pacific Northwest National Laboratory (PNNL) (CT-23PN130408). The execution of this multi-lab research aimed to provide the AMMT program a merit-based feasibility study identifying an accelerated development path for these materials. A collaborative approach for achieving this goal was to develop a common materials evaluation criteria matrix and apply to all new candidate materials for the evaluation and prioritization of new materials using advanced manufacturing processes. The decision criteria matrix created is a matrix of criteria which a prospective material is scored against. The evaluation criteria are divided into four categories: Application Space, Environmental Compatibility, Physical & Mechanical Properties, and Manufacturability. Materials are given a score from 1−5 for each criterion, with the highest score (5) essentially mean that a material has the most near-term potential for application. Application of the decision criteria matrix will provide guidance to the future research on new materials.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Conversion of METL Diagnostic Flowmeters to Permanent Magnet Based Electromagnetic Flowmeters

The Mechanisms Engineering Test Loop (METL) uses three flowmeters to monitor sodium circulation through the main loop, the Cold Trap leg, and the Plugging Meter leg. When constructed, the Cold Trap flowmeter (CTFM) and Plugging Meter flowmeter (PMFM) were equipped with permanent magnets and Hall Sensors. By October of 2019, during normal operations, both the CTFM and PMFM failed, producing either erroneous or zero signals. Repairs to the flowmeters were attempted in January of 2020 but failed to resolve the issues. Therefore, starting in March of 2021, a plan was developed to convert the installed flowmeters to more robust permanent magnet based electromagnetic flowmeters (EMFMs). The Cold Trap EMFM (CT EMFM) and Plugging Meter EMFM (PM EMFM) were fully installed by August of 2021. Initial testing and commissioning were completed in November of 2021. Finally, the first calibration runs were finished in March of 2022. This report discusses the design, conversion, and calibration of the as-built CTFM and PMFM to robust permanent magnet based EMFMs. During the design phase, theoretical models were used to estimate the signal output and required magnet sizes. Then, the CTFM and PMFM were disassembled and converted to EMFMs. After commissioning, the CT EMFM and PM EMFM were calibrated using a ‘Time Transfer Procedure’ carried out with METL Expansion Vessels and Test Vessel Two. The accuracy of the calibration was estimated through an uncertainty analysis. Finally, the report describes some lessons learned for future flowmeter conversions and follow-up work. In total, both METL EMFM’s met the desired performance targets. Testing data showed that the METL EMFMs provide a output signal of roughly 2 mV at 1 GPM and 250 °C. During calibration, flowrates between 0.7 GPM and 2.4 GPM were achieved. In this flow range, calibration coefficients of 0.485 and 0.935 were measured as with errors ranging from 15-5% and 16-5% for the CT EMFM and PM EMFM, respectively. Above 1.5 GPM, the error was assumed to be about 5% for both METL EMFMs. Several points will be considered for future follow-up work on the METL EMFM’s. First, the signal noise issues in the PM EMFM will be addressed. It is likely the source of the noise is due to some stray EMF from a heater. Secondly, the NdFeB magnets will be replaced with a grade that has a Curie temperature above 80 °C. For example, a few grades of NeFeB magnets have Curie temperatures which exceed 150 °C and some SmCo magnets have Curie temperatures as high as 500 °C. Third, more calibration runs will be completed in the range of 0.5-2.5 GPM. This will further improve the accuracy of the calibration coefficient. Fourth, calibration runs will be completed up to 5 GPM. This requires a larger pressure relief valve to be installed on the Expansion Vessel and Test Vessel 2, as well as a revised calibration procedure. Lastly, calibration runs will be completed to account for cold spots in the system, which reduced the inlet temperature of the METL EMFMs. Overall, these points will improve the calibration coefficients derived in this work and also improve the performance of the METL EMFMs.

42 ENGINEERING↗

Brady’s Geothermal Field Computed Tomography Core Characterization

We present a publicly accessible database centered around multi-scale Computed Tomographic (CT) imaging of samples from the BCH-03 well, supplemented by a wide range of supporting geological analyses (Brown, et al., 2022). The data include detailed petrologic descriptions of core samples, core-scale medical CT scans, high-resolution micro-CT scans, thin section photomicrographs, elemental abundance data from X-ray diffraction, velocity wave measurements, and helium porosimetry of the matrix.

computed tomography↗

Non-Destructive, Three-Dimensional Imaging of Processes in the Rhizosphere Utilizing High Energy Photons

Soil structure, which can be described as the aggregation and distribution of pore spaces, regulates carbon, nutrient, and water cycling across the Earth system. Yet the inability to make quantitative, dynamic, in situ measurements of soil structure and rhizosphere carbon flow has prevented meaningful incorporation of soil structural processes into Earth System Models (ESMs). The key limitations are: (i) Lack of scale integration between micron-scale soil structure and ecosystem-scale models, (ii) Poor functional linkage between soil structural properties and biogeochemical processes, and (iii) Absence of dynamic 3D measurements of rhizosphere structural changes and carbon transformations. To address these challenges, we developed a new integrated positron emission tomography (PET) - microcomputed tomography (CT) imaging platform that enables the first 4D (spatial 3D and time), non-invasive, quantitative imaging of carbon allocation and rhizosphere structural dynamics in living plants and intact soils. The system combines: • Rhizo-PET (R-PET): a high-resolution positron emission tomography scanner optimized for 11 CO 2 tracing in plant roots. • a-Se micro-CT: a high-contrast, high-spatial resolution CT system based on amorphous selenium (a-Se) direct conversion technology, enabling micron-scale visualization of soil structure and root–soil interfaces. Together, these advances allow us to quantify how carbon exudates move, transform, and stabilize within the rhizosphere, directly informing missing processes in BER-relevant carbon cycle models.

42 ENGINEERING↗

Whole genome sequencing of Mycobacterium bovis directly from clinical tissue samples without culture

Advancement in next generation sequencing offers the possibility of routine use of whole genome sequencing (WGS) for Mycobacterium bovis (M. bovis) genomes in clinical reference laboratories. To date, the M. bovis genome could only be sequenced if the mycobacteria were cultured from tissue. This requirement for culture has been due to the overwhelmingly large amount of host DNA present when DNA is prepared directly from a granuloma. To overcome this formidable hurdle, we evaluated the usefulness of an RNA-based targeted enrichment method to sequence M. bovis DNA directly from tissue samples without culture. Initial spiking experiments for method development were established by spiking DNA extracted from tissue samples with serially diluted M. bovis BCG DNA at the following concentration range: 0.1 ng/μl to 0.1 pg/μl (10 –1 to 10 –4 ). Library preparation, hybridization and enrichment was performed using SureSelect custom capture library RNA baits and the SureSelect XT HS2 target enrichment system for Illumina paired-end sequencing. The method validation was then assessed using direct WGS of M. bovis DNA extracted from tissue samples from naturally (n = 6) and experimentally (n = 6) infected animals with variable Ct values. Direct WGS of spiked DNA samples achieved 99.1% mean genome coverage (mean depth of coverage: 108×) and 98.8% mean genome coverage (mean depth of coverage: 26.4×) for tissue samples spiked with BCG DNA at 10 –1 (mean Ct value: 20.3) and 10 –2 (mean Ct value: 23.4), respectively. The M. bovis genome from the experimentally and naturally infected tissue samples was successfully sequenced with a mean genome coverage of 99.56% and depth of genome coverage ranging from 9.2× to 72.1×. The spoligoyping and M. bovis group assignment derived from sequencing DNA directly from the infected tissue samples matched that of the cultured isolates from the same sample. Our results show that direct sequencing of M. bovis DNA from tissue samples has the potential to provide accurate sequencing of M. bovis genomes significantly faster than WGS from cultures in research and diagnostic settings.

59 BASIC BIOLOGICAL SCIENCES↗

Method for rapid development of additive manufacturing parameter set

An apparatus includes a control system that defines a test part having multiple features of multiple feature types. The control system controls an additive manufacturing (AM) machine to print multiple copies of the test part, with each copy being printed according to a respective set of values used as printing parameters. A measurement system obtains a computed tomography (CT) image of each of the copies of the test part. An analysis system, for each of the plurality of feature types, analyzes the CT images to identify a selected set of values for the printing parameters. The analysis system identifies a portion of the CT image related to a first feature and assesses its density based on an average grayscale value. The AM machine is then controlled to print production parts according to, for each feature type of the production parts, the selected set of values for the printing parameters.

Bhattad, Pradeep↗

System and method for identifying objects of interest in images based on likelihood map decluttering

An automatic threat recognition system and method is disclosed for scanning the x-ray CT image of an article to identify the objects of interest (OOIs) contained within the article, which are otherwise not always quickly apparent or discernable to an individual. The system uses a computer to receive information from two-dimensional (2D) image slices from a reconstructed computed tomography (CT) scan image and to produce a plurality of voxels for each slice of the 2D image. The computer analyzes the voxels to create a likelihood map (LM) representing likelihoods that voxels making up the CT image are associated with a material of interest (MOI). The computer further analyzes the LM to construct neighborhoods of voxels within the LM, and classifies each voxel neighborhood based on its features, thereby decluttering the LM to facilitate the process of connecting voxels of a like MOI together to form segments. The computer classifies each candidate segment based on its features, thereby identifying those segments that correspond to objects of interest.

Paglieroni, David W.↗

Neurosensory and Sinus Evolution as Tyrannosauroid Dinosaurs Developed Giant Size: Insight from the Endocranial Anatomy of Bistahieversor sealeyi

Tyrannosaurus rex and other tyrannosaurid dinosaurs were apex predators during the latest Cretaceous, which combined giant size and advanced neurosensory systems. Computed tomography (CT) data have shown that tyrannosaurids had a trademark system of a large brain, large olfactory bulbs, elongate cochlear ducts, and expansive endocranial sinuses surrounding the brain and sense organs. Older, smaller tyrannosauroid relatives of tyrannosaurids developed some, but not all, of these features, raising the hypothesis that tyrannosaurid-style brains evolved before the enlarged tyrannosaurid-style sinuses, which might have developed only with large body size. This has been difficult to test, however, because little is known about the brains and sinuses of the first large-bodied tyrannosauroids, which evolved prior to Tyrannosauridae. Here we present the first CT data for one of these species, Bistahieversor sealeyi from New Mexico. Bistahieversor had a nearly identical brain and sinus system as tyrannosaurids like Tyrannosaurus, including a large brain, large olfactory bulbs, reduced cerebral hemispheres, and optic lobes, a small tab-like flocculus, long and straight cochlear ducts, and voluminous sinuses that include a supraocciptal recess, subcondyar sinus, and an anterior tympanic recess that exits the braincase via a prootic fossa. When characters are plotted onto tyrannosauroid phylogeny, there is a two-stage sequence in which features of the tyrannosaurid-style brain evolved first (in smaller, nontyrannosaurid species like Timurlengia), followed by features of the tyrannosaurid-style sinuses (in the first large-bodied nontyrannosaurid tyrannosauroids like Bistahieversor). This suggests that the signature tyrannosaurid sinus system evolved in concert with large size, whereas the brain did not.

59 BASIC BIOLOGICAL SCIENCES↗

Heterogeneous Multilayer Nanopores via Chemically Tuned Dielectric Breakdown for Single‐Molecule Sensing

Solid-state nanopores are powerful platforms for single-molecule sensing, yet their performance is often constrained by fabrication complexity, noise, and limited control over surface properties. Here we report a direct method to fabricate heterogeneous multilayer nanopores using chemically tuned controlled dielectric breakdown (CT-CDB). We integrate hBN, MoS 2 , or graphene atop a silicon nitride membrane to form five distinct bilayer and tri-layer architectures, with bare SiN x nanopore as a control. CT-CDB achieves pore formation reproducibly through material-stacks with high efficiency, good pore size control, and strong yield, validated by various characterizations. Transferrin protein translocation experiments, supported by simulations, reveal that multilayer configurations modulate protein conformations, ionic current blockade and dwell time distributions, reflecting combined effects of membrane type, interfacial chemistry, and local electric field gradients. A supervised machine learning framework is implemented to assist identifying multilayer structure effects embedded in signal signatures, with over 96% accuracy. This work presents a modular and scalable framework for functional nanopore engineering with complex structural integration, thereby expanding the potential of 2D materials in single-molecule sensing applications.

2D materials↗

Hydro-mechanical behavior of heated bentonite buffer for geologic disposal of high-level radioactive waste: A bench-scale X-ray computed tomography investigation

The behavior of heated bentonite buffer is critical for the security and long-term performance of a geological repository for high-level radioactive waste (HLW). While laboratory column experiments have been conducted to investigate compacted bentonite and coupled THMC (thermal-hydro-mechanical and chemical) processes for a moderate temperature range of up to 100 °C, data for a higher temperature range are limited. Understanding bentonite behavior and coupled THMC processes under higher temperatures (e.g., up to 200 °C) could allow for a more economic repository design and would expand the data and knowledge base for more reliable modeling. In this study, a bench-scale experiment was conducted in a compacted bentonite column experiencing both heating up to 200 °C in the center and hydration from a sand-clay boundary surrounding the column. During the experiment run for 1.5 years, frequent X-ray computed tomography (CT) scanning of bentonite provided insights into the spatiotemporal evolution of (1) hydration/dehydration, (2) clay swelling/shrinkage, (3) displacement, and (4) mineral precipitation. After the experiment, a comprehensive post-dismantling characterization of bentonite samples was conducted. Results showed that the bentonite hydration was axi-symmetrical despite the initial heterogeneity due to packing, confirming the ability of bentonite to seal fast flow/transport paths. Further, compared to a non-heated control experiment, the heated column showed greater CT density variations along the radial distance, indicating that homogenization of bentonite might be more difficult if a temperature gradient is maintained in the repository. Precipitation of an anhydrite layer occurred in the inner hot zone, pointing to potential concerns about salt precipitation causing canister corrosion. Ultimately, the experiments provided a high-resolution window into the strongly dynamic and coupled behavior of bentonite exposed to heating, hydration and swelling, which will be valuable for improving modeling of coupled processes, especially for the early state of a HLW repository.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Tailoring electrode microstructure via ink content to enable improved rated power performance for platinum cobalt/high surface area carbon based polymer electrolyte fuel cells

Improvements in polymer electrolyte fuel cell (PEFC) electrode performance have primarily focused on catalyst and ionomer developments, marginalizing the importance of catalyst ink formulation. In this study, the effect of ink formulation is examined across a series of cathodes comprised of PtCo supported on high surface area carbon (PtCo/ HSC ) and Nafion ionomer using an array of in situ electrochemical and ex situ characterization techniques. In contrast to prior work on Pt/Vu systems, ink water content had little effect on the electrochemically determined ionomer coverage for the PtCo/HSC electrocatalyst examined here. Characterization using nano-scale resolution X-ray computed tomography (nano-CT) demonstrated that water-rich ink formulations lead to a reduction in aggregate size (ionomer + PtCo/HSC), improving local O 2 transport. This understanding, combined with the use of a commercially-available electrocatalyst was used to produced state-of-the-art membrane electrode assemblies with Pt loadings of 0.03/0.08 mg Pt /cm 2 on the anode and cathode respectively, having; i) > 1 A/mg Pt (0.9 V iR-free , 150 kPa, 80 °C, 100% RH, H 2 /O 2 ), ii) 320 mA/cm 2 at 0.8 V, 150 kPa, 80 ° C, 100% RH, H 2 /Air), and iii) > 1 W/cm 2 elec at rated power (0.67 V, 250 kPa, 94 °C, 65% RH, H 2 /Air) or < 0.11 g Pt /kW rated .

25 ENERGY STORAGE↗

Kimberlina 1.2 CCUS Geophysical Models and Synthetic Data Sets

This synthetic multi-scale and multi-physics data set was produced in collaboration with teams at the Lawrence Berkeley National Laboratory, National Energy Technology Laboratory, Los Alamos National Laboratory, and Colorado School of Mines through the Science-informed Machine Learning for Accelerating Real-Time Decisions in Subsurface Applications (SMART) Initiative. Data are associated with the following publication: Alumbaugh, D., Gasperikova, E., Crandall, D., Commer, M., Feng, S., Harbert, W., Li, Y., Lin, Y., and Samarasinghe, S., “The Kimberlina Synthetic Geophysical Model and Data Set for CO2 Monitoring Investigations”, The Geoscience Data Journal, 2023, DOI: 10.1002/gdj3.191. The dataset uses the Kimberlina 1.2 CO2 reservoir flow model simulations based on a hypothetical CO2 storage site in California (Birkholzer et al., 2011; Wainwright et al., 2013). Geophysical properties models (P- and S-wave seismic velocities, saturated density, and electrical resistivity) were produced with an approach similar to that of Yang et al. (2019) and Gasperikova et al. (2022) for 100 Kimberlina 1.2 reservoir models. Links to individual resources are provided below: [CO2 Saturation Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-co2-saturation-models); Resistivity Models – [part 1](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-1), [part 2](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-2), and [part 3](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-3); [Vp Velocity Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-vp-velocity-models); [Vs Velocity Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-vs-velocity-models); [Density Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-density-models). The 3D distributions of geophysical properties for the 33 time stamps of the SIM001 model were used to generate synthetic seismic, gravity, and electromagnetic (EM) responses for 33 times between zero and 200 years. Synthetic surface seismic data were generated using 2D and 3D finite-difference codes that simulate the acoustic wave equation (Moczo et al., 2007). 2D data were simulated for six point-pressure sources along a 2D line with 10 m receiver spacing and a time spacing of 0.0005 s. 3D simulations were completed for 25 surface pressure sources using a source separation of 1 km in both the x and y directions and a time spacing of 0.001 s. Links to individual resources are provided below: [2D velocity models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-2d-velocity-models) and [2D surface seismic data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-2d-surface-seismic-data). [3D velocity models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-velocity-models), and 3D seismic data [year0](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year0), [year1](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year1), [year2](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year2), [year5](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year5), [year10](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year10), [year15](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year15), [year20](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year20), [year25](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year25), [year30](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year30), [year35](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year35), [year40](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year40), [year45](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year45), [year49](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year49), [year50](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year50), [year51](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year51), [year52](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year52), [year55](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year55), [year60](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year60), [year65](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year65), [year70](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year70), [year75](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year75), [year80](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year80), [year85](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year85), [year90](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year90), [year95](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year95), [year100](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year100), [year110](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year110), [year120](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year120), [year130](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year130), [year140](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year140), [year150](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year150), [year175](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year175), [year200](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year200). The Python scripts to read these models and data are provided [here](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-python-scripts). EM simulations used a borehole-to-surface survey configuration, with the source located near the reservoir level and receivers on the surface using the code developed by Commer and Newman (2008). Pseudo-2D data for the source at [2500 m](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-pseudo-2d-csem-data-tz2500m) and [3025 m](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-pseudo-2d-csem-data-tz3025m), used a 2D inline receiver configuration to simulate a response over 3D resistivity models. The [3D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-csem-data) contain electric fields generated by borehole sources at monitoring well locations and measured over a surface receiver grid. Vector gravity data, both on the surface and in boreholes, were simulated using a modeling code developed by Rim and Li (2015). The simulation scenarios were parallel to those used for the EM: [pseudo-2D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-gravity-data) were calculated along the same lines and within the same boreholes, and [3D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-gravity-data) were simulated over 3D models on the surface and in three monitoring wells. A series of [synthetic well logs](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-well-logs) of CO2 saturation, acoustic velocity, density, and induction resistivity in the injection well and three monitoring wells are also provided at 0, 1, 2, 5, 10, 15, and 20 years after the initiation of injection. These were constructed by combining the low-frequency trend of the geophysical models with the high-frequency variations of actual well logs collected in the Kimberlina 1 well that was drilled at the proposed site. Measurements of permeability and pore connectivity were made on cores of Vedder Sandstone, which forms the primary reservoir unit: [CT micro scans](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-ct-micro-scans-of-vedder-formation) and [Industrial CT Images](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-industrial-ct-images-vedder-formation). These measurements provide the range of scales in the otherwise synthetic data set to be as close to a real-world situation as possible. References: Birkholzer, J.T., Zhou, Q., Cortis, A. and Finsterle, S., 2011. A sensitivity study on regional pressure buildup from large-scale CO2 storage projects. Energy Procedia, 4, 4371-4378. Commer, M., and Newman, G.A., 2008. New advances in three-dimensional controlled-source electromagnetic inversion, Geophysical Journal International, 172, 513-535. Gasperikova, E., Appriou, D., Bonneville, A., Feng, Z., Huang, L., Gao, K., Yang, X., Daley, T., 2022, Sensitivity of geophysical techniques for monitoring secondary CO2 storage plumes, Int. J. Greenh. Gas Control, Volume 114, 103585, ISSN 1750-5836, https://doi.org/10.1016/j.ijggc.2022.103585. Moczo, P., J.O. Robertsson and L. Eisner, 2007, The finite-difference time-domain method for modeling of seismic wave propagation: Advances in geophysics, 48, 421-516. Rim, H., and Y. Li, 2015, Advantages of borehole vector gravity in density imaging, Geophysics, 80, G1-G13. Wainwright, H. M.; Finsterle, S.; Zhou, Q.; Birkholzer, J. T., 2013. Modeling the Performance of Large-Scale CO2 Storage Systems: A Comparison of Different Sensitivity Analysis Methods. International Journal of Greenhouse Gas Control, 17, 189205. https://doi.org/10.1016/j.ijggc.2013.05.007, DOI: 10.18141/1603331. Yang, X., Buscheck, T.A., Mansoor, K., Wang, Z., Gao, K., Huang, L., Appriou, D., and Carroll, S.A., 2019. Assessment of geophysical monitoring methods for detection of brine and CO2 leakage in drinking water aquifers, International Journal of Greenhouse Gas Control, 90, 102803, https://doi.org/10.1016/j.ijggc.2019.102803.

CCUS↗

Water Imbibition and Oil Recovery in Shale: Dynamics and Mechanisms Using Integrated Centimeter-to-Nanometer-Scale Imaging

Water imbibition, and the associated oil displacement, is an important process in shale oil reservoirs after hydraulic fracturing and in water-based enhanced oil recovery (EOR). Current techniques for water imbibition measurement are mostly “black-box”-type methods. A more explicit understanding of the water imbibition/oil recovery dynamics and geological controls is in demand. In this paper, a multiscale imaging technique that covers centimeter to nanometer scale (i.e., core to pore scale), integrating neutron radiography, microcomputed tomography (micro-CT), and scanning electron microscope (SEM) is applied to investigate the water imbibition depth and rate and the cause of heterogeneity of imbibition in shale samples. The dynamic processes of water imbibition in the 1-in. (25.4-mm) core sample were explicitly demonstrated, and the imbibition along the matrix and imbibition through microfractures are distinguished through neutron radiography image analysis. The causes of observed imbibition heterogeneity were further investigated through micro-CT and SEM image analysis for 1.5-mm diameter miniplug samples from different laminas of the 1-in. core samples. Imbibition depth and rate were calculated on the basis of image analysis as well. Estimation of oil recovery through water imbibition in shale matrix was performed for an example shale field. Here this innovative and integrated multiscale imaging technique provides a “white/gray-box” method to understand water imbibition and water-oil displacement in shale. The wide span of the length scale (from centimeter to nanometer) of this technique enables a more comprehensive, accurate, and specific understanding of both the core-scale dynamics and pore-scale mechanisms of water imbibition, oil recovery, and matrix-fracture interaction.

04 OIL SHALES AND TAR SANDS↗

Endothermic Charge Separation Occurs Spontaneously in Non–Fullerene Acceptor/Polymer Bulk Heterojunction

Organic photovoltaics (OPVs) based on non-fullerene acceptors (NFAs) have achieved a power conversion efficiency close to 20%. These NFA OPVs can generate free carriers efficiently despite a very small energy level offset at the donor/acceptor interface. Why these NFAs can enable efficient charge separation (CS) with low energy losses remains an open question. Here, the CS process in the PM6:Y6 bulk heterojunction is probed by time-resolved two-photon photoemission spectroscopy. It is found that the CS, the conversion from bound charge transfer (CT) excitons to free carriers, is an endothermic process with an enthalpy barrier of 0.15 eV. The CS can occur spontaneously despite being an endothermic process, which implies that it is driven by entropy. It is further argued that the morphology of the PM6:Y6 film and the anisotropic electron delocalization restrict the electron and hole wavefunctions within the CT exciton such that they can primarily contact each other through point-like junctions. Furthermore, this configuration can maximize the entropic driving force.

36 MATERIALS SCIENCE↗

Peptide‐Induced Ferroelectricity in Charge‐Transfer Supramolecular Materials

Organic ferroelectrics are of great interest in sustainable energy conversion, information storage, flexible electronics, and potential biomedical applications as soft implants, among many other applications. Despite their broad potential, the development of organic ferroelectrics has remained limited, with only a few known examples in solid-state systems, primarily due to the lack of well-established design strategies compared to inorganic systems. Bio-inspired supramolecular chemistry offers a path to create functional nanostructures that are water-processable and biocompatible. We report here on supramolecular charge transfer (CT) systems in which peptides are covalently linked to dyads of electron-donating and electron-accepting moieties, creating amphiphiles that self-assemble into nanoscale ribbons in water. The peptide chirality-induced symmetry breaking in these crystalline nanostructures not only results in second harmonic activity but also generates ferroelectric behavior across multiple CT systems, demonstrating a versatile supramolecular approach to the design of new organic ferroelectrics. Furthermore, culturing primary neuron cells on coatings of the ferroelectric materials promoted axonal growth and enhanced action potentials, indicating improved neuronal maturity facilitated by the polar structure of the ferroelectric nanomaterials. The supramolecular strategy used here holds promise to create new water-processable ferroelectric biomaterials, opening avenues for innovative applications in cell charge transfer, neuronal axon growth, peptide symmetry breaking, self-assembling peptides, supramolecular ferroelectrics, proliferation, and bioelectronics.

charge transfer↗

Linking Phase Behavior to Performance Parameters in Non-Fullerene Acceptor Solar Cells

Performance of nonfullerene-based organic solar cells is largely dependent on the donor:acceptor blend morphology, which is initially tuned by composition. However, morphological design rules are difficult to identify due to the complex relationship between composition-dependent phase behavior and performance properties. In this study, the authors are able to establish a direct link between PM6:Y6 film morphology and device properties by combining grazing-incidence wide-angle X-ray scattering with highly sensitive Fourier transform photocurrent spectroscopy. By analyzing properties across the full composition range, interfacial microstructure and the corresponding charge transfer (CT) states are identified and direct structure–property relationships are established. Here the results indicate that open-circuit voltage is controlled by the CT state at amorphous-PM6:crystalline-Y6 interfaces. Crystalline Y6 is found to increase both transport and non-radiative recombination, suggesting that morphological tradeoffs may be necessary for overall device optimization.

14 SOLAR ENERGY↗

Dispersive Charge Transfer State Electroluminescence in Organic Solar Cells

Abstract The notion of quasi‐equilibrium is central to most solar cells; however, it has been questioned in organic photovoltaics (OPVs) owing to strong energetic disorder that frustrates efficient relaxation of electrons and holes within their respective density of states (DOS). Here, modulation electroluminescence (EL) spectroscopy is applied to OPVs and it is found that the frequency response of charge transfer (CT) state EL on the high energy side of the spectrum differs from that of the low energy side. This observation confirms that static disorder contributes substantially to the linewidth of the steady‐state EL spectrum and is unambiguous proof that the distribution of CT states formed by electrical injection in the dark is not in quasi‐equilibrium. These results emphasize the need for caution when analyzing OPV cells on the basis of reciprocity models that assume quasi‐equilibrium holds, and highlight a new method to study this unusual aspect of OPV operation.

14 SOLAR ENERGY↗

Enhancing Li + Transport in NMC811||Graphite Lithium–Ion Batteries at Low Temperatures by Using Low–Polarity–Solvent Electrolytes

LiNi x Co y MnzO 2 (x+y+z=1)||graphite lithium-ion battery (LIB) chemistry promises practical applications. However, its low-temperature (≤ –20°C) performance is poor because the increased resistance encountered by Li + transport in and across the bulk electrolytes and the electrolyte/electrode interphases induces capacity loss and battery failures. Though tremendous efforts have been made, there is still no effective way to reduce the charge transfer resistance (R ct ) which dominates low-temperature LIBs performance. In this work, we propose a strategy of using low-polarity-solvent electrolytes which have weak interactions between the solvents and the Li + to reduce R ct , achieving facile Li + transport at sub-zero temperatures. The exemplary electrolyte enables LiNi 0.8 Mn 0.1 Co 0.1 O 2 ||graphite cells to deliver a capacity of ≈113 mAh g –1 (98% full-cell capacity) at 25°C and to remain 82% of their room-temperature capacity at –20°C without lithium plating at 1/3C. They also retain 84% of their capacity at –30°C and 78% of their capacity at –40°C and show stable cycling at 50°C.

25 ENERGY STORAGE↗