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DOE OSTI2024

Search for the lepton flavor violating τ → 3μ decay in proton-proton collisions at s = 13 TeV

A search for the lepton flavor violating τ → 3 μ decay is performed using proton-proton collision events at a center-of-mass energy of 13 TeV collected by the CMS experiment at the LHC in 2017–2018, corresponding to an integrated luminosity of 97.7 fb − 1 . Tau leptons produced in both heavy-flavor hadron and W boson decays are exploited in the analysis. No evidence for the decay is observed. The results of this search are combined with an earlier null result based on data collected in 2016 to obtain a total integrated luminosity of 131 fb − 1 . The observed (expected) upper limits on the branching fraction B ( τ → 3 μ ) at confidence levels of 90 and 95% are 2.9 × 10 − 8 ( 2.4 × 10 − 8 ) and 3.6 × 10 − 8 ( 3.0 × 10 − 8 ), respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Solar cell contacts: quantifying the impact of interfacial layers on selectivity, recombination, charge transfer, and V oc

Interfacial layers (IFLs) are ubiquitous in solar cells, but their precise impact on carrier transfer rates and the relation of these rates to performance metrics and the concepts of selectivity and recombination is lacking. We report the use of a well-defined interdigitated back-contact (IBC) silicon solar cell to determine the precise role of such IFLs. We characterize the action of the common IFL spiro-OMeTAD by making it a third contact to the IBC cell. This architecture creates three solar cells within a single structure that, with numerical simulation, provide the exchange current densities (i.e., charge transfer rates) for electrons ( J 0n ) and holes ( J 0p ) and the quasi Fermi-level splitting in the absorber, which measures the balance of generation and recombination. Further, we describe the relation of V oc to contact recombination, the asymmetry in electron/hole collection rates at a single contact (contact selectivity), and the asymmetry in collection rates of the same carrier at separate contacts (carrier selectivity). Relative to bare gold, neat spiro-OMeTAD reduces J 0n and J 0p (their geometric mean ( J 0n J 0p ) 0.5 decreases by 10 4 ), decreasing contact recombination. Addition of the common dopant Li-TFSI and air increase J 0p / J 0n by 10 6 with little effect on ( J 0n J 0p ) 0.5 , increasing contact hole selectivity. The significant increase in V oc observed by introducing spiro-OMeTAD/Li-TFSI IFLs into the cells studied, however, is due to an increase in the carrier selectivity rather than the contact selectivity or recombination of the spiro-OMeTAD-modified contact. Operando measurements further show voltage-dependent changes in the J 0 s, demonstrating that spiro-OMeTAD contributes to hysteresis. Broader context : Solar cells operate by photogenerating excess charge carriers in an absorber material and, in competition with recombination, asymmetrically extracting them at so-called carrier-selective contacts, one that ideally collects only electrons and the other, only holes. Particularly in emerging photovoltaics such as perovskites, thin layers of organic semiconductors or related materials are introduced between the absorber and contact to improve power conversion efficiency. In terms of interfacial charge transfer, a prevailing view is that such interfacial layers improve performance by helping block the collection of the undesired carrier, considered a form of recombination. We use a novel platform to study the simultaneous impact of spiro-OMeTAD, a common interfacial layer, on the collection of electrons, the collection of holes, and on the recombination of electrons and holes. We quantitatively demonstrate that spiro-OMeTAD layers indeed passivate the contact toward recombination, but that larger improvements in the open-circuit voltage, a key cell metric, can come not only from this but also from increasing the asymmetry of the collection of electrons in the system. Further, operando measurements show transient changes in the properties of spiro-OMeTAD which suggest that it contributes to hysteresis phenomena commonly observed in perovskite and other solar cells.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Search for the decay B s 0 → π 0 π 0 at Belle

We report the results of the first search for the decay B$^{0}_{s}$ → π 0 ⁢π 0 using 121.4 fb -1 of data collected at the Y⁡(5⁢S) resonance with the Belle detector at the KEKB asymmetric-energy e + ⁢e - collider. We observe no signal and set a 90% confidence level upper limit of 7.7 ×10 -6 on the B$^{0}_{s}$ → π 0 π 0 decay branching fraction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Reproducibility Practice in High-Performance Computing: Community Survey Results

The integrity of science and engineering research is grounded in assumptions of rigor and transparency on the part of those engaging in such research. HPC community effort to strengthen rigor and transparency take the form of reproducibility efforts. In a recent survey of the SC conference community, we collected information about the SC Reproducibility Initiative activities. Here, we present the survey results in this paper. Results show that the reproducibility initiative activities have contributed to higher levels of awareness on the part of SC conference technical program participants, and hint at contributing to greater scientific impact for the published papers of the SC conference series. Stringent point-of-manuscript-submission verification is problematic for reasons we point out, as are inherent difficulties of computational reproducibility in HPC. Future efforts should better decouple the community educational goals from goals that specifically strengthen a research work's potential for long-term impact through reuse 5-10 years down the road.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Datasets for DOE 2021 Communities LEAP Pilot

This submission offers data aligned to each of the four eligibility criteria outlined in the United States Department of Energy (DOE) 2021 Communities LEAP (Local Energy Action Program) Pilot. Please visit the LEAP website (https://www.energy.gov/communitiesLEAP/communities-leap) to learn more about LEAP and gain additional contextual information for how these data may be used. The data provided in the file approximates how the eligibility criteria apply at the census tract level across the United States (U.S.). The excel file available for download provides information pertaining to each of the four criteria outlined (average energy burden, percent low income, historic fossil energy communities) for all census tracts within the 50 U.S. States, the District of Columbia (D.C.), and Puerto Rico. The tabs within the excel file provide a file description, a summary data table (a simplified, easy to use presentation of the four eligibilities criteria), metadata (description, source, and other pertinent details for all variables provided), and a full, detailed data table. Please note that while these data are provided at the census tract level, census tracts do not necessarily have the same physical boundaries as a community but were used as they provide the closest proxy based on publicly available information collected using an empirically robust method. U.S. territories are not listed but are eligible to apply to Communities LEAP. As stated in the Opportunity Announcement, applying communities should describe how they meet the eligibility criteria in their application even if these data do not specifically show that they are eligible.

Communities↗

DOE OSTI2023

Datasets for DOE 2023 Communities LEAP

This data is aligned to eligibility criteria outlined in the United States Department of Energy (DOE) 2023 Communities LEAP (Local Energy Action Program). Please visit the LEAP website (https://www.energy.gov/communitiesLEAP/communities-leap) to learn more about LEAP and gain additional contextual information for how these data may be used. The data provided approximates how the eligibility criteria apply at the census tract level across the United States. This EDX submission provides access to information pertaining to each of the four eligibility criteria outlined (average energy burden, percent low income, communities with a historic economic dependence on fossil fuel industrial facilities, and disadvantaged communities) for all census tracts within the 50 U.S. States, the District of Columbia (D.C.), and Puerto Rico. This information can be access in a detailed excel spreadsheet or through the linked interactive web application (https://arcgis.netl.doe.gov/portal/apps/experiencebuilder/experience/?id=2a77f443d72b4a4d82474b3ffe33b8cd). Please note that while these data are provided at the census tract level, census tracts do not necessarily have the same physical boundaries as a community but were used as they provide the closest proxy based on publicly available information collected using an empirically robust method. U.S. territories are not listed but are eligible to apply to Communities LEAP. As stated in the Opportunity Announcement, applying communities should describe how they meet the eligibility criteria in their application even if these data do not specifically show that they are eligible.

2023↗

DOE OSTI2022

Generator Interconnection Cost Analysis in the Midcontinent Independent System Operator (MISO) territory

Electric transmission system operators (ISOs, RTOs, or utilities) require new large generators seeking to connect to the grid to undergo a series of impact studies before they can be built. This process establishes what new transmission equipment or upgrades may be needed before a project can connect to the system and assigns the costs of that equipment. Berkeley Lab has collected interconnection cost data from interconnection studies for the Midcontinent Independent System Operator (MISO), representing nearly 50% of all projects requesting interconnection from 2010 to 2020. Project-level cost summary data are available for download on this page. We find: -Average interconnection costs have grown as the number of interconnection requests have escalated -Projects that have completed all required interconnection studies have the lowest cost compared to applicants still actively working through the interconnection process or those that have withdrawn. -Broader network upgrade costs are the primary driver of recent cost increase. -Potential interconnection costs for wind, storage, and solar are larger than for natural gas -Larger generators have greater interconnection costs in absolute terms, but economies of scale exist on a per kW basis. -Interconnection costs vary by location Berkeley Lab will publish a series of short analytical papers of generator interconnection costs to the transmission system for MISO, PJM, SPP, ISO-NE and NYISO, which you can find at https://emp.lbl.gov/interconnection_costs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Main Bearing Replacement and Damage - A Field Data Study on 15 Gigawatts of Wind Energy Capacity

This study seeks to establish a comprehensive baseline of knowledge for the replacement and damage of main bearings in wind turbines. The purpose of this report is to provide a high-level summary of the data set, methodology, and results of this work. Full technical details and an extended analysis will be made available in a future publication. We collected data on main bearing replacements and reported damage from industrial partners based in Europe and the United States. In total, we obtained data for 167 wind power plants, with a combined capacity of 15.3 gigawatts (GW). Most of the data set was comprised of land-based, three-point mount, spherical roller bearings. Within this data set were 689 instances of main bearing replacement. Analysis was undertaken in two parts: first, a statistical analysis of the main bearing time-to-replacement data using survival analysis techniques; second, quantitative and qualitative analyses of the obtained damage information. Our results showed that 10% of a fixed main bearing population would be expected to have been replaced by 10.5 years. This is close to half of the 20-year design value. Fitted parametric distributions then indicated that by year 20, between 22% and 25% of main bearings are expected to have been replaced. Analysis of the damage reports revealed spalling to be the main type of damage listed. The additional presence of surface damage in the collected data indicates that at least part of the spalling cases are likely due to surface-initiated rolling contact fatigue. At this stage is not clear what proportion of spalling cases result from "wear induced", surface-initiated and subsurface-initiated rolling contact fatigue. While this work provides important insights into the current state of main bearing replacements and damage, many questions remain. An ongoing and expanding data collection and analysis effort focused on wind turbine main bearings is therefore recommended.

17 WIND ENERGY↗

DOE OSTI2023

Beating the Auditors: Comparing Doping in Sport to Nuclear Proliferators

The Berlinger Bottle (Figure 1, below) is the central part of the BEREG-Kit that has been used by anti-doping agencies worldwide for over 25 years. As documented in the World Anti-Doping Agency’s investigative report [Ref 1], in 2014, Russian state-level actors found ways to defeat these bottles and was able to secretly replace an athlete’s drug-laced urine with clean urine samples that had been collected earlier. This cheating scheme allowed rampant performance enhancing drug use by its athletes, and (before disqualifications) earned Russia 33 medals in the 2014 Sochi Olympics – more than double its haul of 15 medals at the 2010 Winter Olympics in Vancouver. All this activity was conducted despite the watchful eye of the World Anti-Doping Agency. Similarly, Lance Armstrong and the US Postal Team infamously used performance enhancing drugs and blood transfusions to win 7 Tour de France titles (again, before disqualification) in a row, all under the supervision of L’Union Cycliste Internationale (UCI) and the US Anti Doping Agency. The inspection role of anti-doping agencies is similar in scope to the role of a Safeguards Inspector with the International Atomic Energy Agency: detect the misuse of facilities, and conduct scheduled and randomized testing to detect and deter would-be cheaters. This paper will explore the motivation, the means, and the mistakes which led to discovery – and will draw out commonalities between those who seek to cheat in sports, and those who seek to undermine international nuclear safeguards as Iraq tried in the 1980s.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2020

A Look At Dissolved Organic Carbon In Streams and Its Effect On DGT Hg Collection

Savannah River Site (SRS) and Oak Ridge National Laboratory (ORNL) were both major material production sites for the U.S.'s nuclear program during the 20. century. Both sites discharged mercury (Hg) to streams. Oak Ridge streams have accumulated significant levels of Hg from early 'historical' discharges. Diffusive Gradient in Thin Films (DGT) samplers may be a labor and material saving method to monitor the Hg contamination of streams at both sites. Humic and Fulvic acids are released during the degradation of plant and animal residue. They are part of the Dissolved Organic Matter that colors the black water streams of the southern U.S.. Humic acid and Fulvic acids have a tendency to sequester heavy metals, like Hg, and may interfere with the reactions needed to draw the Hg through the thin films of the DGT samplers. Project Objective: Use a UV-Vis spectrophotometer to estimate the levels of Dissolved Organic Carbon (DOC) in the streams selected to test the effect of DOC on DGT samplers. Conclusion: UV-Vis is a convenient way to estimate the amount of DOC in streams and may be used to provide more context in DGT Hg sampling. efforts. Future Work: Analyze data from SRS and ORNL DGT samples; Compare the results of the DGT samplers with more traditional speciating methods from ORNL; Use a TOC Spectrophotometer to gain a more accurate picture of stream DOC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Radon kinetics in a natural indoor radon chamber

An unusual 180 m 3 storage room in the basement of a two-story laboratory building is unventilated, and separated from occupiable rooms by double steel doors. The space completely borders on soil through the concrete floor and two of its concrete walls. The room also contains a separate inner chamber with 1 m thick concrete walls designed to damp vibrations in the room above it. The space boasts a relatively high radon level, 1083 Bq m –3 , which varies with local outdoor environmental conditions. Measurements were made of radon concentrations at various locations and heights within the facility. More than a year of continuous radon concentration data corresponding to a single location are also available, along with measurements of indoor and outdoor pressure, temperature, and humidity. Data were also collected with as many as five fans placed in different locations and cycled on for variable time periods. First order linear kinetic models were created to explain the observed approaches to steady state due to changing conditions and wash-out resulting from intentional ventilation. Results demonstrate a good fit between changes in the radon concentration level and the developed compartmental models. Furthermore, no significant differences were observed between radon concentration at different locations or heights in the chamber.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Cadherin 11 Promotes Immunosuppression and Extracellular Matrix Deposition to Support Growth of Pancreatic Tumors and Resistance to Gemcitabine in Mice

Pancreatic ductal adenocarcinomas (PDACs) are characterized by fibrosis and an abundance of cancer-associated fibroblasts (CAFs). Here, we investigated strategies to disrupt interactions among CAFs, the immune system, and cancer cells, focusing on adhesion molecule CDH11, which has been associated with other fibrotic disorders and is expressed by activated fibroblasts. We compared levels of CDH11 messenger RNA in human pancreatitis and pancreatic cancer tissues and cells with normal pancreas, and measured levels of CDH11 protein in human and mouse pancreatic lesions and normal tissues. We crossed p48-Cre;LSL-Kras G12D/+ ;LSL-Trp53 R172H/+ (KPC) mice with CDH11-knockout mice and measured survival times of offspring. Pancreata were collected and analyzed by histology, immunohistochemistry, and (single-cell) RNA sequencing; RNA and proteins were identified by imaging mass cytometry. Some mice were given injections of PD1 antibody or gemcitabine and survival was monitored. Pancreatic cancer cells from KPC mice were subcutaneously injected into Cdh11 +/+ and Cdh11 –/– mice and tumor growth was monitored. Pancreatic cancer cells (mT3) from KPC mice (C57BL/6), were subcutaneously injected into Cdh11 +/+ (C57BL/6J) mice and mice were given injections of antibody against CDH11, gemcitabine, or small molecule inhibitor of CDH11 (SD133) and tumor growth was monitored. Levels of CDH11 messenger RNA and protein were significantly higher in CAFs than in pancreatic cancer epithelial cells, human or mouse pancreatic cancer cell lines, or immune cells. KPC/Cdh11 +/– and KPC/Cdh11 –/– mice survived significantly longer than KPC/Cdh11 +/+ mice. Markers of stromal activation entirely surrounded pancreatic intraepithelial neoplasias in KPC/Cdh11 +/+ mice and incompletely in KPC/Cdh11 +/– and KPC/Cdh11 –/– mice, whose lesions also contained fewer FOXP3 + cells in the tumor center. Compared with pancreatic tumors in KPC/Cdh11 +/+ mice, tumors of KPC/Cdh11 +/– mice had increased markers of antigen processing and presentation; more lymphocytes and associated cytokines; decreased extracellular matrix components; and reductions in markers and cytokines associated with immunosuppression. Administration of the PD1 antibody did not prolong survival of KPC mice with 0, 1, or 2 alleles of Cdh11. Gemcitabine extended survival of KPC/Cdh11 +/– and KPC/Cdh11 –/– mice only or reduced subcutaneous tumor growth in mT3 engrafted Cdh11 +/+ mice when given in combination with the CDH11 antibody. A small molecule inhibitor of CDH11 reduced growth of pre-established mT3 subcutaneous tumors only if T and B cells were present in mice. Knockout or inhibition of CDH11, which is expressed by CAFs in the pancreatic tumor stroma, reduces growth of pancreatic tumors, increases their response to gemcitabine, and significantly extends survival of mice. CDH11 promotes immunosuppression and extracellular matrix deposition, and might be developed as a therapeutic target for pancreatic cancer.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Low-Cost Heliostat for High-Flux Small-Area Receivers (Final Technical Report)

This project analyzed a two-stage heliostat concept consisting of a tracking stage and a concentrating stage. The tracking stage uses mirrors mounted on a common drive that move to track the sun. The concentrating stage consists of stationary mirrors that each have a unique angle to direct rays towards a small-area, high-flux, point-focused receiver. By splitting the collection and concentrating process into two stages, multiple small, inexpensive mirrors can share a structure and be controlled by a single drive in the tracking stage. The project effort developed modeling techniques that were specifically relevant to this two-stage heliostat concept. Both field-level and unit-level models were developed. The field-level model does not explicitly consider unit-level losses which are predicted by the unit-level model and then integrated into the field-level model through a correlation referred to as an efficiency modifier. This approach is referred to as the two-model approach; the development and demonstration of this two-model approach for a multi-stage heliostat technology is a key outcome of this work. The field-level model is used to design a field that hits a specific design day power given a set of heliostat design parameters. An oversized field is simulated and then heliostat units are removed based on their annual energy production in order to generate the highest performing field. The field reduction procedure fits a smooth curve fit to annual energy production as a function of position in the field which has the effect of reducing the noise that is otherwise caused by the Monte Carlo ray tracing technique. This approach is referred to as the annual energy fit method and substantially reduces computational run time for a given field level modeling accuracy. The annual energy fit approach enables the selection of a properly sized, high-performing field using orders of magnitude fewer rays than would otherwise be possible and the development of this approach is a second key outcome of this work. These models are used within a genetic optimization algorithm in order to optimize the geometric parameters associated with a heliostat in order to achieve the lowest cost per unit of collected design day power. The cost modeling that underlies the optimization is a simple, scaling type analysis backed up by a much more detailed Design for Manufacture and Assembly (DFMA) analysis. Although the figure of merit used for optimization was not cost per mirror area, this metric is reasonable to use as a means of comparison. The optimally designed 500 kW design has a tracking mirror specific cost of $181.85/m 2 , which is significantly larger than the target value and also larger than the current state of the art. The cost of the torque-tube type linkages contributed substantially to the overall cost. Based on this observation, potentially attractive alternative design configuration utilizing a capstan type actuation system should be investigated. Finally, NREL compared the performance of the two-stage heliostat to the performance of a focused and different sized flat conventional heliostats and showed that, as expected, additional losses versus the convention heliostat caused by a worse cosine efficiency, two stages of reflection, and interstage interactions. The two-stage heliostat requires around 75% more reflective area than a flat 1x1 meter conventional heliostat (similar to a focused heliostat) and 40% more than a flat 2x2 meter conventional heliostat.

14 SOLAR ENERGY↗

DOE OSTI2025

An integrated integral projection model ( IPM 2 ) to disentangle size‐structured harvest and natural mortality

Abstract Body size is one of the most important traits governing individual‐level demographic rates and modulating population‐level processes. Multiple size‐dependent demographic rates can simultaneously change population structure, so distinguishing their individual contributions to overall population dynamics remains a challenge. Disentangling size‐dependent harvest rates from other demographic rates is critical for assessing the impact of removal on populations of invasive species. Inference about invasive populations can be difficult, however, as observations are often collected opportunistically as part of removal programs, rather than experimentally designed. Yet accurate inference is essential for understanding the feasibility of population suppression and optimising management decisions. We develop an integrated integral projection model (IPM 2 ) that leverages the strengths of the integrated population model and integral projection model to enable inference about complex, size‐structured demographic rates from imperfect observations. We apply the IPM 2 in the context of invasive European green crab ( Carcinus maenas ), a species for which individual body size strongly regulates both the observation‐generating process and latent, population dynamics. The IPM 2 facilitates the distinct estimation of green crab size‐structured harvest and natural mortality rates, parameters for which no explicit data is collected and that are unidentifiable in component datasets of the integrated population model. The model represents how the green crab population changes over time, providing the first estimates of size‐structured abundance of this high‐priority species. By forecasting the stable size distribution and equilibrium population size under varying removal efforts, we demonstrate that extremely high levels of removal effort can reduce the equilibrium green crab population size. Yet these high mortality rates also shift the stable size distribution and increase the equilibrium abundance of smaller crabs, since size‐selective removal alters intraspecific interactions. The ecological outcome of this shift in size structure will be variable, as green crab size modulates only some of its interactions with other species. These results highlight the value of the IPM 2 framework for inferring complex population dynamics with information needs that outpace information in individual observational datasets, providing a path forward for accurate assessment of conservation programs.

Keller, Abigail G. [Department of Environment Scie↗

DOE OSTI2026

Data for The Stem Cell-Type Transcriptome of Bioenergy Sorghum Reveals the Spatial Regulation of Secondary Cell Wall Networks

Bioenergy sorghum is a low-input, drought-resilient, deep-rooting annual crop that has high biomass yield potential enabling the sustainable production of biofuels, biopower, and bioproducts. Bioenergy sorghum’s 4-5 m stems account for ~80% of the harvested biomass. Stems accumulate high levels of sucrose that could be used to synthesize bioethanol and useful biopolymers if information about stem cell-type gene expression and regulation was available to enable engineering. To obtain this information, Laser Capture Microdissection (LCM) was used to isolate and collect transcriptome profiles from five major cell types that are present in stems of the sweet sorghum Wray. Transcriptome analysis identified genes with cell-type specific and cell-preferred expression patterns that reflect the distinct metabolic, transport, and regulatory functions of each cell type. Analysis of cell-type specific gene regulatory networks (GRNs) revealed that unique TF families contribute to distinct regulatory landscapes, where regulation is organized through various modes and identifiable network motifs. Cell-specific transcriptome data was combined with a stem developmental transcriptome dataset to identify the GRN that differentially activates the secondary cell wall (SCW) formation in stem xylem sclerenchyma and epidermal cells. The cell-type transcriptomic dataset provides a valuable source of information about the function of sorghum stem cell types and GRNs that will enable the engineering of bioenergy sorghum stems.

Software↗

DOE OSTI2023

Hierarchical reconstruction of 3D well-connected porous media from 2D exemplars using statistics-informed neural network

The relationships between porous microstructures and transport properties are of fundamental importance in various scientific and engineering applications. Due to the intricacy, stochasticity and heterogeneity of porous media, reliable characterization and modeling of transport properties often require a complete dataset of internal microstructure samples. However, it is often an unbearable cost to acquire sufficient 3D digital microstructures by purely using microscopic imaging systems. Herein this paper presents a machine learning-based technique to hierarchically reconstruct 3D well-connected porous microstructures from one isotropic or several anisotropic low-cost 2D exemplar(s). To compactly characterize the large-scale microstructural features, a Gaussian image pyramid is built for each 2D exemplar. Local morphology patterns are collected from the Gaussian image pyramids, and then they serve as the training data to embed the 2D morphological statistics into feed-forward neural networks at multiple length levels. By using a specially-developed morphology integration scheme, the 3D morphological statistics at different levels can be inferred from the statistics-informed neural networks. Gibbs sampling is adopted to hierarchically reconstruct 3D microstructures by using multi-level 3D morphological statistics, where the large-scale, regional and local morphological patterns are statistically generated and successively added to the same 3D random field. The proposed method is tested on a series of porous media with distinct morphologies, and the statistical equivalence between the reconstructed and the real microstructures is systematically evaluated by comparing morphological descriptors and transport properties. The results demonstrate that the proposed 2D-to-3D microstructure reconstruction method is a universal and efficient approach to generating morphologically and physically realistic samples of porous media.

42 ENGINEERING↗

DOE OSTI2025

Subsurface Interface Structure Controlling Local Electronic Properties of Epitaxial Graphene on SiC(0001)

Recently realized high-mobility semiconducting epitaxial graphene on silicon carbide (SiC) [Zhao, J. Nature 2024, 625 (7993), 60−65, 10.1038/s41586-023-06811-0] provided an important step toward integration of the graphene-based system into active components in postsilicon micro- and nanoelectronics. However, the exact atomic-scale structure and complex bonding configurations of the first epitaxial graphene carbon layer (C buffer ) remain an open problem. Our recent report [Kolmer, M. Communications Physics 2024, 7 (1), 16, 10.1038/s42005-023-01515-3] has shed new light on understanding this interface, where the external transverse electric field-dependent dynamic switching behavior of the C buffer –SiC bonds was observed. Here, using scanning tunneling microscopy and spectroscopy (STM and STS), we present direct evidence of silicon (Si) vacancies at the interface and provide their distribution at the topmost reconstructed SiC(0001) layer. Bias voltage and epitaxial graphene thickness-dependent characterization of the collective C buffer –SiC interface showed that “Si” vacancy sites beneath C buffer are stable under STM electric fields. Moreover, the vacancies introduce localized electronic states below the Fermi level, thereby enhancing the charge-transfer phenomenon across the interface.

Thupakula, Umamahesh [Ames Laboratory (AMES), Ames↗

DOE OSTI2020

Evaluation of an Improved Convective Triggering Function: Observational Evidence and SCM Tests

This study provides a strong observational support for a recently developed convective triggering function that uses the large-scale dynamic convective available potential energy (dCAPE) as a constraint combined with an unrestricted air parcel launch level (ULL) to relax the unrealistic strong coupling of convection to surface heating and capture nocturnal elevated convection. Both case study and statistical analysis are conducted using the observations collected from the Department of Energy (DOE)'s Atmospheric Radiation Measurement (ARM) program at its Southern Great Plains (SGP) and Manaus (MAO) sites. They show that dCAPE has a much stronger correlation with precipitation than CAPE and ULL is essential to detect elevated convection above boundary layer under both midlatitude and tropical conditions and for both afternoon and nighttime deep convection regimes. Sensitivity tests with the single-column model (SCM) of DOE's Energy Exascale and Earth System Model (E3SM) indicate that the role of dCAPE in suppressing daytime convection is more effective for tropical convection than midlatitude convection. Even though the dCAPE can suppress the overestimated convection, ULL plays a much bigger role in improving the diurnal cycle of precipitation than dCAPE. It not only helps capture nocturnal elevated convection, but also significantly removes the spurious morning precipitation seen in the default model, due to the release of unstable energy at night. However, the use of ULL has led to an overestimation of light-to-moderate precipitation (1-10 mm/day) due to more convection being triggered above boundary layer.

54 ENVIRONMENTAL SCIENCES↗