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DOE OSTI2021

Optical and Electronic Losses Arising from Physically Mixed Interfacial Layers in Perovskite Solar Cells

Perovskite solar cell device performance is affected by optical and electronic losses. To minimize these losses in solar cells, it is important to identify their sources. Here, we report the optical and electronic losses arising from physically mixed interfacial layers between the adjacent component materials in highly efficient two terminal (2T) all-perovskite tandem, single junction wide-bandgap, and single junction narrow-bandgap perovskite-based solar cells. Physically mixed interfacial layers as the sources of optical and electronic losses are identified from spectroscopic ellipsometry measurements and data analysis followed by comparisons of simulated and measured external quantum efficiency spectra. Parasitic absorbance in the physically mixed regions between silver metal electrical contacts and electron transport layers (ETLs) near the back contact and a physical mixture of commercial indium tin oxide and hole transport layers (HTL) near the front electrical contact lead to substantial optical loss. Here, a lower-density void + perovskite nucleation layer formed during perovskite deposition at the interface between the perovskite absorber layer and the HTL causes electronic losses due to incomplete collection of photogenerated carriers likely originating from poor coverage and passivation of the initially nucleating grains.

14 SOLAR ENERGY↗

DOE OSTI2020

The Beam Dump eXperiment

Hadronic matter makes about 14% of the known universe. The remaining 86% is Dark Matter (DM). Since it does not interact with the ordinary matter via electromagnetic force, DM is not visible and, to date, it escaped detection. The search for Dark Matter (DM) is one of the hottest topic in modern physics. Despite the increasing number of astrophysical and cosmological observations proving the existence, so far no particle physics experiment has detected DM yet. Up to now, most of the experimental efforts have been focused on the so called WIMP (Weakly Interacting Massive Particle) paradigm, which predicts heavy DM (10 GeV-10 TeV mass range) interacting with Standard Model (SM) particles via the weak force mediators (W or Z bosons). More recently, due to the lack of clear evidence of WIMPs, other models of DM gained the interest of the physics community. These models consider Light DM particles (LDM), in MeV-GeV mass range. Among LDM theories, the Dark Photon theory predicts the existence of a Dark Sector interacting with SM particles via a new massive vector boson (Dark Photon, Heavy Photon or A0), mediator of a new force. This scenario, despite being theoretically well motivated, is remarkably experimentally unexplored. The Beam Dump eXperiment (BDX), is an approved experiment at Jefferson Lab (JLab), aiming to discover the DM predicted witihn the Dark Photon theory. The experiment uses the CEBAF (Continuous Electron Beam Accelerator Facility) 11 GeV electron beam, impinging on the JLab Hall-A beam-dump, to produce a beam of DM particles, detected by a ~ 1 m3 detector made of thallium doped cesium iodide (CsI(Tl)) crystals located ~ 20 m downstream. In order to achieve excellent background rejection, the experimental setup includes active vetos and passive shielding surrounding CsI(Tl) crystals. Given the weakness of the DM-SM interaction, the scattering of a DM particle in the BDX detector is a rare event. Therefore, the characterization of the expected background is a critical aspect of the experiment. Both cosmogenic and penetrating SM particles produced by the beam interaction in the dump contribute to the background of the experiment. While the cosmogenic contribution can be measured during the experiment when the beam is off, beam-related background can only be estimated via Monte Carlo (MC) simulations. Therefore, a careful assessment of possible systematics introduced by the MC is needed. The beam-correlated background characterization was made by measuring the muon flux produced by the interaction of the CEBAF beam with Hall-A dump in a dedicated experimental campaign in spring 2018 [1]. The comparison to the ?ux predicted by MC allowed us to validate the BDX simulation framework. The reach of BDX, i.e. the region that the experiment can probe in the LDM theory parameter space, depends critically on the background rejection capability and signal detection effciency. For this reason, the detector setup was fine-tuned through a dedicated study. The response to LDM and background events was evaluated for different setups and selection cuts. As a result of this procedure, the configuration resulting in the best sensitivity was selected [2]. The reach calculation was performed taking into account the different LDM production mechanisms, including the contribution of secondary particles produced in the beam-dump. In particular, the effect of the secondary positrons annihilation was found to be extremely significant. In the majority of the sensitivity studies, this contribution is neglected, but recent results [3] [4] demonstrated that this process significantly enhances the sensitivity of lepton beam-dump experiments. Currently, the BDX collaboration is focused on the deployment and operation of a small detector, called BDX-MINI, built to perform a preliminary physics measurement searching for LDM at JLab. This test will pave the way to the realization of the full BDX experiment. The measurement is currently ongoing but results are expected by the end of this year. During my PhD I was involved in all aspects of the BDX experiment: design, simulation, prototyping and data analysis. The main results of my work are reported in this thesis. This manuscript is organized as follows: the first Chapter provides an introduction to the theory of LDM, with particular attention to the Dark Photon paradigm; the second Chapter illustrates the BDX experimental setup, the LDM production and detection mechanisms and the expected backgrounds; Chapter 3 and 4 describe, respectively, the BDX-HODO measurement, with a detailed description of the simulations, and the BDX experimental setup and analysis cuts optimization. Chapter 5 reports about BDXMINI detector characterization, calibration and sensitivity estimate. Finally, Chapter 6 describes in detail the calculation of the secondary positron annihilation contribution to the sensitivity of BDX and other electron-beam thick-target experiment.

Marsicano, Luca↗

DOE OSTI2024

Coastal-Urban-Rural Atmospheric Gradient Experiment (CoURAGE) Science Plan

Understanding the mechanisms governing the urban atmospheric environment is critical for informing urban populations regarding the impacts of climate change and associated mitigation and adaptation measures. Earth system (climate and weather) models have not yet been adapted to provide accurate predictions of climate and weather variability within cities, nor do they provide well-tested representations of the impacts of urban systems on the atmospheric environment. These limitations are largely due to limited field data available for testing and development of these models. We will deploy the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility’s first Mobile Facility (AMF1) to the mid-Atlantic region surrounding the city of Baltimore for the Coast-Urban-Rural Atmospheric Gradient Experiment (CoURAGE). This deployment will create a four-node regional atmospheric observatory network including Baltimore and its three primary surrounding environments – rural, urban, and bay. CoURAGE investigators will study the interactions among the Earth’s surface, the atmospheric boundary layer, aerosols and atmospheric composition, clouds, radiation, and precipitation at each site, and examine how the spatial gradients across the region interact to create the climate conditions in Baltimore. This study will determine the degree to which Baltimore’s atmospheric environment depends on interactive feedbacks in the atmospheric system and the degree to which conditions in Baltimore depend on the surrounding environment. Some topics of interest include how urban land management exacerbates heat waves, the impact of regional mesoscale winds (nocturnal jet, bay breeze) on urban air pollution and cloud cover, and the impact of the urban heat island and aerosol production on heavy precipitation events. Understanding this integrated coast-urban-rural system quantitatively and with good accuracy and precision is critical to informing climate adaptation and mitigation efforts in the city of Baltimore. The understanding gained should be applicable to many similar coastal, mid-latitude urban centers. Another important objective of CoURAGE is to improve the representation of the climate of coastal cities in Earth systems models (ESMs). CoURAGE investigators will use the observations to test current ESMs, identify weaknesses and work towards improved simulations of this complex environment. The ARM core facility will be deployed in the city of Baltimore, complementing the Baltimore Social-Environmental Collaborative (BSEC), a DOE urban integrated field laboratory (UIFL). Ancillary sites will be deployed to rural Maryland northwest of Baltimore, and to the southern end of Kent Island within Chesapeake Bay. The fourth node will be a long-term atmospheric observatory operated in Beltsville, Maryland by Howard University and the Maryland Department of the Environment. Measurements will be conducted for one year, starting in December of 2024. There will be two intensive operational periods (IOPs), one in summer and one in winter, when the ancillary sites will be enhanced with additional balloon launches, tethered balloon system (TBS) operation, and added atmospheric composition measurements.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

BEYONDPLANCK IV. On end-to-end simulations in CMB analysis — Bayesian versus frequentist statistics

End-to-end simulations play a key role in the analysis of any high-sensitivity cosmic microwave background (CMB) experiment, providing high-fidelity systematic error propagation capabilities that are unmatched by any other means. In this paper, we address an important issue regarding such simulations, namely, how to define the inputs in terms of sky model and instrument parameters. These may either be taken as a constrained realization derived from the data or as a random realization independent from the data. We refer to these as posterior and prior simulations, respectively. We show that the two options lead to significantly different correlation structures, as prior simulations (contrary to posterior simulations) effectively include cosmic variance, but they exclude realization-specific correlations from non-linear degeneracies. Consequently, they quantify fundamentally different types of uncertainties. We argue that as a result, they also have different and complementary scientific uses, even if this dichotomy is not absolute. In particular, posterior simulations are in general more convenient for parameter estimation studies, while prior simulations are generally more convenient for model testing. Before BEYONDPLANCK, most pipelines used a mix of constrained and random inputs and applied the same hybrid simulations for all applications, even though the statistical justification for this is not always evident. BEYONDPLANCK represents the first end-to-end CMB simulation framework that is able to generate both types of simulations and these new capabilities have brought this topic to the forefront. The BEYONDPLANCK posterior simulations and their uses are described extensively in a suite of companion papers. In this work, we consider one important applications of the corresponding prior simulations, namely, code validation. Specifically, we generated a set of one-year LFI 30 GHz prior simulations with known inputs and we used these to validate the core low-level BEYONDPLANCK algorithms dealing with gain estimation, correlated noise estimation, and mapmaking.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Towards improved guidelines for cost evaluation of carbon capture and storage

The white paper is an effort to draw up a set of CCS costing guidelines in three complementary areas where further guidelines and better practices are needed, and where efforts are underway to address those topics. The first area of study tackles the establishment of improved guidelines for cost evaluation of advanced low-carbon technology (such as a new CO 2 capture process or a novel power plant design). The second area of study focuses on CCS from non-power industries while the final area addresses quality assurance and uncertainty evaluations of data and models used in CCS cost analysis.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Exploring the Feasibility of INCONEL® ALLOY 740H® for Power Plant Headers: Integrating Machine Learning with Computational Fluid Dynamics (CFD)

This keynote presentation explores the behavior of headers—essential components of pipeline systems—using ANSYS simulation software and machine learning techniques. The study aims to predict the thermal and mechanical performance of headers under diverse conditions through both steady-state and transient simulations. We investigate critical parameters such as heat transfer coefficient, fluid velocity, and temperature to optimize header design. Conducted as part of a DOE project led by NCAT in collaboration with UNC Charlotte, this research encompasses multiple key topics. The initial section focuses on the behavior of header systems under steady-state conditions using ANSYS simulation. It underscores the importance of headers in industrial infrastructure, especially in the energy sector, and examines the implications of material selection and flow direction on heat transfer dynamics. Methodologically, we employ Computational Fluid Dynamics (CFD) analysis through ANSYS, detailing the development of models, material properties, geometry specifications, boundary conditions, and meshing strategies. Our simulations explore various operational parameters, including temperature and mass flow rates, crucial for predicting heat transfer coefficients and enhancing header design. Results from the study include parametric investigations into mesh sensitivity, viscosity model evaluations, and the effects of heat transfer locations, all validated against theoretical calculations. We conclude with insights on mesh optimization, the suitability of viscosity models, and recommendations for future research aimed at improving header system efficiency and sustainability in industrial applications.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2023

Impacts of water scarcity on agricultural production and electricity generation in the Middle East and North Africa

Incorporating the interdependencies between water, energy and food (WEF) within an integrated approach of planning and management could help nations worldwide to address sustainability concerns. This is a topic of great importance for the Middle East and North Africa (MENA) region, where water is a very limited resource. In this study, we develop an analytical framework to analyze the water-energy-food nexus in the MENA region to inform the formulation of integrated strategies for water, energy and food activities. Our approach is based on an integrated assessment model for the MENA region, which explicitly represents WEF sectors within an economic framework, in tandem with a set of relevant scenarios addressing three key dimensions (socioeconomics, climate and water-management). Using this framework, our study analyzes the current and projected status of water resources in the region, and the potential implications for the agriculture and electricity sectors. Our scenarios demonstrate that water scarcity worsens by the end of the 21st century in most MENA countries, mostly due to growing demands. The impacts of growing scarcity on agriculture are significant, with production projected to drop by 60 percent by 2050 in some countries. On the other hand, and to a lesser extent, water-saving technologies and fuel-switching in the power sector play a key role in mitigating the effects of water scarcity on electricity generation in some parts of the MENA region. Our analysis then underscores the need to reduce the dependence of MENA’s agricultural and energy sectors on water, and transition to renewable energies to reduce water scarcity.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning

A molecular-level understanding of lignin structures and bond dissociation energies could facilitate depolymerization technologies. Still, this information is currently limited due to the lack of databases and the simplification of surrogate models. Here, substitution effects on seven common linkages in lignin polymers are systematically investigated. An automated reaction network generator is employed to create a database of structures. A new group additivity (GA) model based on principal component analysis (PCA) descriptors is introduced and trained on gas-phase density functional theory data of 4100 species at the M06-2X/6-311++G(d,p) level. Hydrogen bonds, local steric, and nonaromatic ring contributions are also incorporated. Lastly, we improve the accuracy of the group additivity model to reach the G4 theory by computing a data set of 770 species at this level and using a data fusion approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Structure of an RNA G-quadruplex from the West Nile virus genome

Potential G-quadruplex sites have been identified in the genomes of DNA and RNA viruses and proposed as regulatory elements. The genus Orthoflavivirus contains arthropod-transmitted, positive-sense, single-stranded RNA viruses that cause significant human disease globally. Computational studies have identified multiple potential G-quadruplex sites that are conserved across members of this genus. Subsequent biophysical studies established that some G-quadruplexes predicted in Zika and tickborne encephalitis virus genomes can form and known quadruplex binders reduced viral yields from cells infected with these viruses. The susceptibility of RNA to degradation and the variability of loop regions have made structure determination challenging. Despite these difficulties, we report a high-resolution structure of the NS5-B quadruplex from the West Nile virus genome. Analysis reveals two stacked tetrads that are further stabilized by a stacked triad and transient noncanonical base pairing. This structure expands the landscape of solved RNA quadruplex structures and demonstrates the diversity and complexity of biological quadruplexes. We anticipate that the availability of this structure will assist in solving further viral RNA quadruplexes and provides a model for a conserved antiviral target in Orthoflavivirus genomes.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Functional anatomy of zinc finger antiviral protein complexes

Abstract ZAP is an antiviral protein that binds to and depletes viral RNA, which is often distinguished from vertebrate host RNA by its elevated CpG content. Two ZAP cofactors, TRIM25 and KHNYN, have activities that are poorly understood. Here, we show that functional interactions between ZAP, TRIM25 and KHNYN involve multiple domains of each protein, and that the ability of TRIM25 to multimerize via its RING domain augments ZAP activity and specificity. We show that KHNYN is an active nuclease that acts in a partly redundant manner with its homolog N4BP1. The ZAP N-terminal RNA binding domain constitutes a minimal core that is essential for antiviral complex activity, and we present a crystal structure of this domain that reveals contacts with the functionally required KHNYN C-terminal domain. These contacts are remote from the ZAP CpG binding site and would not interfere with RNA binding. Based on our dissection of ZAP, TRIM25 and KHNYN functional anatomy, we could design artificial chimeric antiviral proteins that reconstitute the antiviral function of the intact authentic proteins, but in the absence of protein domains that are otherwise required for activity. Together, these results suggest a model for the RNA recognition and action of ZAP-containing antiviral protein complexes.

Science & Technology - Other Topics↗

DOE OSTI2025

The role of fast and slow dynamics in nonlinear resonant ultrasound spectroscopy of consolidated granular materials

Abstract Elastic nonlinearity observed in consolidated granular media can be attributed to the combination of slow and fast effects, which give rise to hysteresis and relaxation of both modulus and damping after the sample is perturbed. A consequence is a high level of complexity in the measurements of the sample linear and nonlinear elastic parameters. The results of experiments are dependent on the experimental protocol that is adopted to measure the relevant quantities and it is hard to quantify parameters with accuracy and repeatability. Here we focus on examining Nonlinear Resonant Ultrasound Spectroscopy, showing experimentally the role of slow dynamics in the process and quantifying/discussing its influence on the quantification of nonlinearity. We also propose a model to describe the process, which shows that different contributions to nonlinearity (e.g., classical and hysteretic) could be due to physical features (defects) relaxing with different relaxation times.

Science & Technology - Other Topics↗

DOE OSTI2023

Water transport in reverse osmosis membranes is governed by pore flow, not a solution-diffusion mechanism

We performed nonequilibrium molecular dynamics (NEMD) simulations and solvent permeation experiments to unravel the mechanism of water transport in reverse osmosis (RO) membranes. The NEMD simulations reveal that water transport is driven by a pressure gradient within the membranes, not by a water concentration gradient, in marked contrast to the classic solution-diffusion model. We further show that water molecules travel as clusters through a network of pores that are transiently connected. Permeation experiments with water and organic solvents using polyamide and cellulose triacetate RO membranes showed that solvent permeance depends on the membrane pore size, kinetic diameter of solvent molecules, and solvent viscosity. This observation is not consistent with the solution-diffusion model, where permeance depends on the solvent solubility. Motivated by these observations, we demonstrate that the solution-friction model, in which transport is driven by a pressure gradient, can describe water and solvent transport in RO membranes.

42 ENGINEERING↗

DOE OSTI2023

In situ measurement of damage evolution in shocked magnesium as a function of microstructure

Accurate modeling and prediction of damage induced by dynamic loading in materials have long proved to be a difficult task. Examination of postmortem recovered samples cannot capture the time-dependent evolution of void nucleation and growth, and attempts at analytical models are hindered by the necessity to make simplifying assumptions, because of the lack of high-resolution, in situ, time-resolved experimental data. We use absorption contrast imaging to directly image the time evolution of spall damage in metals at ~1.6-μm spatial resolution. We observe a dependence of void distribution and size on time and microstructure. The insights gained from these data can be used to validate and improve dynamic damage prediction models, which have the potential to lead to the design of superior damage-resistant materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Gamma Spectrometry Examination of the AGR-3/4 Irradiation

The results from gamma spectrometry examination of the different components from the combined third and fourth U.S. Advanced Gas Reactor (AGR) TRISO-coated particle fuel irradiation tests (AGR-3/4) have been analyzed. This experiment was designed to provide information about in-pile fission product migration. In each of the 12 capsules, a single stack of four compacts with designed-to-fail (DTF) particles surrounded by inner and outer graphite and/or graphitic matrix rings and a graphite sink ring were irradiated in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). Gamma spectrometry has been used to evaluate the gamma-emitting fission product inventory of compacts from the irradiation and evaluate the burnup of these compacts based on the activity of the radioactive cesium isotopes (i.e., Cs-134 and Cs-137) in the compacts. Burnup from gamma spectrometry compares well with predicted burnup from simulations. The inner and outer rings were also examined by gamma spectrometry to evaluate the total fission product inventory of the rings, and gamma emission computed tomography (GECT) was used to investigate the spatial distribution of gamma-emitting fission products within the rings. This report focuses on results obtained via the Precision Gamma Scanner (PGS) for the compacts and inner and outer rings. These non-destructive gamma measurements are currently being compared to recent destructive measurements of spatial fission product distributions in the rings and to predictions made via mathematical modeling. A separate report discusses the entire AGR-3/4 fission product mass balance for all irradiation capsule components including the inner and outer rings, graphite sink rings, capsule spacers, capsule foils, through tubes, and felts. This report is similar to the conference proceedings: Harp, J.M., Demkowicz, P.A., and Stempien, J.D., “Initial gamma spectrometry examination of the AGR-3/4 irradiation,” International Topical Meeting High Temperature Reactor Technology (HTR 2016), Las Vegas, NV, USA, November 2016, Paper HTR2016-18593, but it has been updated to reflect all the data that has been collected on AGR-3/4 using PGS. The Appendices contain extensive data from the collected gamma spectra.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Earth Sciences Applications for Energy and Global Security: A Few Vignettes [Slides]

Understanding the physics of flow and transport in the subsurface environment is crucial to several National Security applications. In the Energy Security realm, some examples include characterizing radioactive waste disposal, exploring natural gas extraction and sequestering CO2. An example in the Global Security arena is to be able to distinguish between anthropogenic and naturally occurring seismic disturbances, the former being of particular concern as underground nuclear testing activity has seen an increase in recent years. A common theme across these applications is the ability to accurately model fluid flow in porous and/or fractured subsurface media. For decades, researchers have grappled with how to include the effects of uncertainties in these models, including but not limited to heterogeneity, unknown initial and boundary conditions and issues with scalability. More recently advances in computing and machine learning methodologies have allowed a broader exploration of the uncertainty space as we strive for real time decision making. I will present an overview of the field and discuss a few examples of how my own research in these topics has evolved over nearly two decades.

58 GEOSCIENCES↗

DOE OSTI2020

Gamma Spectrometry Examination of the AGR-3/4 Irradiation

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Resource-Adaptive Federated Text Generation with Differential Privacy

In cross-silo federated learning (FL), sensitive text datasets remain confined to local organizations due to privacy regulations, making repeated training for each downstream task both communication-intensive and privacy-demanding. A promising alternative is to generate differentially private (DP) synthetic datasets that approximate the global distribution and can be reused across tasks. However, pretrained large language models (LLMs) often fail under domain shift, and federated finetuning is hindered by computational heterogeneity: only resource-rich clients can update the model, while weaker clients are excluded, amplifying data skew and the adverse effects of DP noise. We propose a flexible participation framework that adapts to client capacities. Strong clients perform DP federated finetuning, while weak clients contribute through a lightweight DP voting mechanism that refines synthetic text. To ensure the synthetic data mirrors the global dataset, we apply control codes (e.g., labels, topics, metadata) that represent each client’s data proportions and constrain voting to semantically coherent subsets. This two-phase approach requires only a single round of communication for weak clients and integrates contributions from all participants. Experiments show that our framework improves distribution alignment and downstream robustness under DP and heterogeneity.

Wang, Jiayi [ORNL]↗

DOE OSTI2023

Guest Editorial: Special issue on flexible and resilient urban energy systems

This guest editorial summarizes the topics and the papers selected for the Special Issue on Flexible and Resilient Urban Energy Systems. After rigorous reviewing process, 21 papers are accepted for publication. These 21 accepted papers cover various aspects of urban energy systems and are distributed as following: situational awareness of urban energy systems (2 papers), quantification metrics of flexibility and resilience of urban energy systems (3 papers), vulnerability modeling of urban energy systems under various extreme events (3 papers), planning of flexible and resilient urban energy systems (4 papers), robust and resilient operation and control of urban energy systems (4 papers), recovery and restoration strategy of urban energy systems (2 papers), and coordination and interoperability of interconnected energy systems (3 papers). The Guest Editorial Board hopes this Special Issue can provide a valuable information for future research and advancements in the field of flexible and resilient urban energy systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗