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At least 199 records · Page 11

Reducing Uncertainty of Fielded Photovoltaic Performance (Final Technical Report)

Improved analysis and reporting of photovoltaic (PV) field performance increases the certainty of owners and financiers that systems will perform as expected. Advanced module technologies (e.g., PERC, HJT, and bifacial) introduce new degradation mechanisms and performance characteristics. The FY19-21 Reducing Uncertainty project leveraged data from the ever-increasing PV fleet to develop models and understanding of the field performance of existing and new technologies. Specifically, we accomplished: report on field performance and degradation rates for high-efficiency silicon (HJT, PERC, IBC) and more conventional technologies; developed automated analysis techniques to quantify system performance (performance ratio, energy yield) and production shortfalls (soiling, degradation, availability); refined the RdTools software toolkit to bring standard, validated analysis techniques to bear on third-party data; analyzed and reported on large datasets including Treasury data and Lawrence Berkeley National Laboratory's Utility-Scale dataset to expand the high-quality degradation-rate histogram published previously; worked with industry partners and the DuraMAT data hub to enable private parties to share and aggregate PV production data anonymously, leveraging cloud-based data analysis infrastructure and publishing on US fleet-scale performance comprising over 7GW of operating systems. (https://www.nrel.gov/pv/fleet-performance-data-initiative.html). Through our industry collaborations we have engaged in NDA-covered data transfer with twelve PV fleet owners as of January 2022, with more agreements in negotiation. Our scalable cloud-based time series database contains over 30 billion rows (20TB) of PV time series data, representing over 1700 commercial and utility-scale systems, and over 7.2 GW of DC capacity (Fig 1). Initial field performance results have been distributed in several public reports. Because our fleet composition and data quality methods are continually improving, annual updates to these results are published to our PV Fleet webpage [ https://www.nrel.gov/pv/fleet-performance-data-initiative.html ] and DuraMAT data hub [DOI: 10.21948/1842958]. Another existing dissemination channel used for observed soiling losses is a map we maintain for soiling losses. Additional products developed include a report detailing fleet-wide performance index, availability, startup loss and snow loss factors, a detailed report on the 1603 grant dataset comprising over 100,000 PV systems with failure and performance details and a utility-scale report coauthored with LBNL on 31 GW of system performance.

14 SOLAR ENERGY↗

Thermal Runaway of Nonflammable Localized High‐Concentration Electrolytes for Practical LiNi 0.8 Mn 0.1 Co 0.1 O 2 |Graphite‐SiO Pouch Cells

Abstract With continuous improvement of batteries in energy density, enhancing their safety is becoming increasingly urgent. Herein, practical high energy density LiNi 0.8 Mn 0.1 Co 0.1 O 2 |graphite‐SiO pouch cell with nonflammable localized high concentration electrolyte (LHCE) is proposed that presents unique self‐discharge characteristic before thermal runaway (TR), thus effectively reducing safety hazards. Compared with the reference electrolyte, pouch cell with nonflammable LHCE can increase self‐generated heat temperature by 4.4 °C, increase TR triggering temperature by 47.3 °C, decrease the TR highest temperature by 71.8 °C, and extend the time from self‐generated heat to triggering TR by ≈8 h. In addition, the cell with nonflammable LHCE presents superior high voltage cycle stability, attributed to the formation of robust inorganic‐rich electrode–electrolyte interphase. The strategy represents a pivotal step forward for practical high energy and high safety batteries.

36 MATERIALS SCIENCE↗

Enabling Deformable and Stretchable Batteries

Abstract Deformable energy storage devices are needed to power next‐generation wearable electronics that interface intimately with human skin. Currently, deformable energy storage devices demonstrate poor performance compared to their rigid lithium‐ion counterparts, forcing wearable manufacturers to design their devices around bulky battery compartments. However, technological advances to create deformable batteries at the component and device level have yielded continuous improvement in stretchable batteries over the last five years. In this Essay, the major strategies at the component and device level that have been successfully employed to create stretchable batteries are reviewed. The outstanding challenges facing deformable energy storage are also discussed, namely, energy density, packaging, delamination, device integration, and manufacturing. This Essay will give researchers who are interested in contributing to the development of deformable batteries a cursory understanding of the most successful strategies to date, and provide insights into the most important directions to pursue in the future.

Mackanic, David G.↗

Factorization Machine‐Based Active Learning for Functional Materials Design with Optimal Initial Data

The optimization of functional materials is important to enhance their properties, but their complex geometries pose great challenges to optimization. Data-driven algorithms efficiently navigate such complex design spaces by learning relationships between material structures and performance metrics to discover high-performance functional materials. Surrogate-based active learning, continually improving its surrogate model by iteratively including high-quality data points, has emerged as a cost-effective data-driven approach. Furthermore, it can be coupled with quantum computing to enhance optimization processes, especially when paired with a special form of surrogate model (i.e., quadratic unconstrained binary optimization), formulated by factorization machine (FM). However, current practices often overlook the variability in design space sizes when determining the initial data size for optimization. In this work, we investigate the optimal initial data sizes required for efficient convergence across various design space sizes. By employing averaged piecewise linear regression, we identify initiation points where convergence begins, highlighting the crucial role of employing adequate initial data in achieving efficient optimization. These results contribute to the efficient optimization of functional materials by ensuring faster convergence and reducing computational costs in FM-based active learning.

active learning↗

Influence of Photoemission Geometry on Timing and Efficiency in 4D Ultrafast Electron Microscopy

Broader adoption of 4D ultrafast electron microscopy (UEM) for the study of chemical, materials, and quantum systems is being driven by development of new instruments as well as continuous improvement and characterization of existing technologies. Perhaps owing to the still-high barrier to entry, the full range of capabilities of laser-driven 4D UEM instruments has yet to be established, particularly when operated at extremely low beam currents (~fA). Accordingly, with an eye on beam stability, we have conducted particle tracing simulations of unconventional off-axis photoemission geometries in a UEM equipped with a thermionic-emission gun. Specifically, we have explored the impact of experimentally adjustable parameters on the time-of-flight (TOF), the collection efficiency (CE), and the temporal width of ultrashort photoelectron packets. The adjustable parameters include the Wehnelt aperture diameter (DW), the cathode set-back position (Ztip), and the position of the femtosecond laser on the Wehnelt aperture surface relative to the optic axis (Rphoto). Notable findings include significant sensitivity of TOF to DW and Ztip, as well as non-intuitive responses of CE and temporal width to varying Rphoto. As a means to improve accessibility, practical implications and recommendations are emphasized wherever possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Advanced multimaterial shape optimization methods as applied to advanced manufacturing of wind turbine generators

Abstract Currently, many utility‐scale wind turbine generator original equipment manufacturers are dependent on imported rare earth permanent magnets, which are susceptible to market risks from cost instability. To lower the production costs of these generators and stay competitive in the market, several small wind manufacturers are pursuing continuous improvements to both generator design and manufacturing. However, traditional design and manufacturing methods have yielded marginal improvements in wind power performance. This work presents novel methods to redesign a baseline 15‐kW wind turbine generator with reduced rare‐earth permanent magnets by leveraging cutting‐edge three‐dimensional (3D) printed polymer‐bonded permanent magnets and steel. Symmetric, asymmetric, and multimaterial‐magnet parametrization methods are introduced for shape optimization. We extend the symmetric and asymmetric methods to the back iron in the stator to further investigate the impact and opportunities for performance improvements with lesser active materials. We employ a design‐of‐experiments approach with parametric computer‐aided design for shape generation and evaluate different designs by magneto‐thermal modeling and finite‐element analysis. We use adaptive sampling technique to identify better performing designs with lesser magnet mass, higher efficiency, and lower cogging torque when compared with the baseline generator. Asymmetric pole designs resulted in a magnet mass in the range of 4.77–5.37 kg, which was 27%–35% lighter than the baseline generator, suggesting that a new design freedom exists that can be enabled by advanced manufacturing, such as 3D printing. Shaping the back iron in the stator resulted in material savings in electrical steel of up to 14.62 kg, which was 20% lighter than the baseline stator. We conducted a structural analysis to evaluate an optimized asymmetric rotor design from the point of view of mechanical integrity and air‐gap stiffness. The magnetically optimal shape profile was shown as having a positive impact on the radial stiffness, and an optimal solution was discovered to reduce the structural mass by nearly 30 kg, which was 29% lighter than the baseline.

17 WIND ENERGY↗

Comparison of the Effect of 2 at. % Additions of Nb and Ta on the 1100 °C Oxidation Behavior of Ni-6Al-(4,6,8) Cr Model Alloys

To continue improving alloy performance in harsh service environments, the development of alumina-forming nickel-based superalloys is essential. Current generations of these alloys heavily rely on the addition of refractory elements to enhance their mechanical properties at high temperatures; however, a systematic understanding of how such additions affect the overall oxidation behavior is still not well established, particularly from the standpoint of predicting the transition from internal to external alumina formation. The present work seeks to better understand the intrinsic effects that common minor additions of Ta and Nb have on the oxidation behavior of alumina-scale-forming γ-Ni model alloys. By combining a novel simulation approach with high-temperature oxidation experiments and advanced characterization techniques, the present study provides insightful details on the differing effects that 2 at. % addition of Ta and Nb have on the alumina scale formation of Ni-based alloys during 1100 °C oxidation.

Rodriguez, Rafael↗

Unlocking the secret of lignin-enzyme interactions: Recent advances in developing state-of-the-art analytical techniques

Bioconversion of renewable lignocellulosics to produce liquid fuels and chemicals is one of the most effective ways to solve the problem of fossil resource shortage, energy security, and environmental challenges. Among the many biorefinery pathways, hydrolysis of lignocellulosics to fermentable monosaccharides by cellulase is arguably the most critical step of lignocellulose bioconversion. In the process of enzymatic hydrolysis, the direct physical contact between enzymes and cellulose is an essential prerequisite for the hydrolysis to occur. However, lignin is considered one of the most recalcitrant factors hindering the accessibility of cellulose by binding to cellulase unproductively, which reduces the saccharification rate and yield of sugars. This results in high costs for the saccharification of carbohydrates. The various interactions between enzymes and lignin have been explored from different perspectives in literature, and a basic lignin inhibition mechanism has been proposed. However, the exact interaction between lignin and enzyme as well as the recently reported promotion of some types of lignin on enzymatic hydrolysis is still unclear at the molecular level. Multiple analytical techniques have been developed, and fully unlocking the secret of lignin-enzyme interactions would require a continuous improvement of the currently available analytical techniques. This review summarizes the current commonly used advanced research analytical techniques for investigating the interaction between lignin and enzyme, including quartz crystal microbalance with dissipation (QCM-D), surface plasmon resonance (SPR), attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, atomic force microscopy (AFM), nuclear magnetic resonance (NMR) spectroscopy, fluorescence spectroscopy (FLS), and molecular dynamics (MD) simulations. Interdisciplinary integration of these analytical methods is pursued to provide new insight into the interactions between lignin and enzymes. Finally, this review will serve as a resource for future research seeking to develop new methodologies for a better understanding of the basic mechanism of lignin-enzyme binding during the critical hydrolysis process.

59 BASIC BIOLOGICAL SCIENCES↗

Raspberry colloid-templated approach for the synthesis of palladium-based oxidation catalysts with enhanced hydrothermal stability and low-temperature activity

It is becoming increasingly urgent to develop and utilize novel, more efficient and stable materials for mobile and stationary emission control applications as the deleterious consequences of anthropogenic air pollution are becoming more evident and pressing. Tightening regulations, particularly related to automotive exhaust treatment, together with continued improvements in engine design, that result in lowering the engine operating temperatures and inadvertently lead to the release of an overwhelming proportion of pollutants during the cold start, present new challenges for materials design, specifically for oxidation catalysts. In particular, improvements in the low-temperature activity while maintaining catalyst stability at high temperatures are required from the next-generation catalyst. Typical catalysts for removal of pollutants from automotive exhaust streams incorporate platinum group metals (PGMs). They tend to be inefficient at low temperatures (below 250 °C), thus accounting for the cold start problem, yet sinter and lose their activity at high temperatures that are frequently encountered during catalyst operation. High PGM loadings are often employed to compensate for catalyst inefficiencies and fast degradation, ultimately resulting in high-cost catalytic converters. Here, we have developed a new approach for the design and formation of catalytic materials that allows for both significantly more efficient PGM incorporation and improved overall catalyst performance at reduced PGM loadings. The method provides control over the composition and geometry of the support through self-assembly of sacrificial composite template — “raspberry” polymeric colloids decorated with catalytic particles — accompanied by infiltration with metal-oxide precursor and subsequent removal of the colloids. This method simultaneously structures the porous network and organizes the catalytic particles within it. Uniquely, the resulting catalytic particles are partially embedded in the support matrix and partially exposed to the pore interior, producing catalytic sites that are both stable and accessible. Herein, the feasibility of this novel and versatile approach for automotive catalytic conversion is demonstrated: the studies include testing alumina-based raspberry-colloid-templated (RCT) catalysts containing Pd nanoparticles (RCT Pd/Al2O3) for oxidation of propane and carbon monoxide under simulated diesel exhaust conditions and hydrothermal aging at 800 °C for 50 h in the simulated stream. The RCT Pd/Al2O3 catalysts exhibit exceptional activity toward CO oxidation, reduced reaction onset temperature, and high stability to elevated temperatures (demonstrated through prolonged exposure to temperatures up to 950 °C) and reactive gas streams, without migration, sintering or loss of the precious metal NPs. Notably, the novel catalyst shows the same or slightly better performance than the commercial catalysts even when the PGM load is reduced by ~80 % compared to the commercial counterparts. These results provide confidence for the utilization of the RCT approach for the fabrication of robust nanostructured catalysts for next-generation, energy-efficient catalytic converters with improved performance at low and high temperatures and reduced costs. The RCT methodology is, in addition, highly generalizable, and can thus be applied for the design of a wide range of catalytic systems in the automotive sector and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of cathode-electrolyte-interphase for safer lithium batteries

Accompanied by the adoption of aggressive cathodes to continuously improve batteries energy density, enhancing their safety is becoming increasingly urgent for the electric vehicle development. In-situ controllable formation of robust cathode-electrolyte interphase (CEI) with high inorganic content seems to be the most promising strategy to address the thermal runaway concerns. Moreover, the in-situ formation strategy via suitable electrolyte replacement or electrolyte additives is extremely simple yet effective, especially for industrial manufacture of batteries. Here, this paper briefly reviews recent advanced CEIs formed by conventional carbonate-based electrolytes, fluorinated electrolytes, concentrated electrolytes, and solid state electrolytes. The focus on the thermal stability of the cathodes after CEI modification, and at the same time conduct safety tests at the material, cell, and module levels for comprehensive evaluation are encouraged. The review will provide inspiration for future developments in battery safety and push forward the practical applications of newly developed high-energy density batteries.

25 ENERGY STORAGE↗

Public Health Response and Medical Management of Internal Contamination in Past Radiological or Nuclear Incidents: A Review

Following a radiological or nuclear emergency, workers, responders and the public may be internally contaminated with radionuclides. Screening, monitoring and assessing any internal contamination and providing necessary medical treatment, especially when a large number of individuals are involved, is challenging. Experience gained and lessons learned from the management of previous incidents would help to identify gaps in knowledge and capabilities on preparedness for and response to radiation emergencies. In this paper, eight largescale and five workplace radiological and nuclear incidents are reviewed cross 14 technical areas, under the broader topics of emergency preparedness, emergency response and recovery processes. The review findings suggest that 1) new strategies, algorithms and technologies are explored for rapid screening of large populations; 2) exposure assessment and dose estimation in emergency response and dose reconstruction in recovery process are supported by complementary sources of information, including ‘citizen science’; 3) surge capacity for monitoring and dose assessment is coordinated through national and international laboratory networks; 4) evidence-based guidelines for medical management and follow-up of internal contamination are urgently needed; 5) mechanisms for international and regional access to medical countermeasures are investigated and implemented; 6) long-term health and medical follow up programs are designed and justified; and 7) capabilities and capacity developed for emergency response are sustained through adequate resource allocation, routine nonemergency use of technical skills in regular exercises, training, and continuous improvement.

61 RADIATION PROTECTION AND DOSIMETRY↗

A comprehensive modeling method for proton exchange membrane electrolyzer development

Hydrogen attracts significant interests as an effective energy carrier that can be derived from renewable sources. Hydrogen production using a proton-exchange membrane (PEM) electrolyzer can efficiently convert renewable power via water splitting in wide scales—from large, centralized generation to on-site production. Mathematical models with multiple scales and fidelities facilitate the continuing improvements of PEM electrolyzer development to improve performance, cost, and reliability. The model scopes and methods are presented in this paper, which also introduces a comprehensive PEM electrolysis modeling tool based on computational fluid dynamics (CFD) software, ANSYS/Fluent. The modeling tool incorporates electrochemical model of a PEM electrolysis cell to simulate the performance of coupled thermal-fluid, species transport, and electrochemical processes in a product-scale cell or stack by leveraging the powerful meshing generation and CFD solver of ANSYS/Fluent. The thermal-fluid modeling includes liquid water/gas two-phase flow and simulates a PEM electrolysis cell by using Fluent user-defined functions as add-on modules accounting for PEM-specific species transport and electrochemical processes. The modeling outcomes expediate PEM electrolyzer scaling up from basic material development and laboratory testing.

08 HYDROGEN↗

Exciton fission enhanced silicon solar cell

While silicon solar cells dominate global photovoltaic energy production, their continued improvement is hindered by the single-junction limit. One possible solution is to use molecular singlet exciton fission to generate two electrons from each absorbed high-energy photon. We demonstrate that the long-standing challenge of coupling molecular excited states to silicon solar cells can be overcome using sequential charge transfer. Combining zinc phthalocyanine, aluminum oxide, and a shallow junction crystalline silicon microwire solar cell, the peak charge generation efficiency per photon absorbed in tetracene is (138% ± 6%), comfortably surpassing the quantum efficiency limit for conventional silicon solar cells and establishing a new, scalable approach to low-cost, high-efficiency photovoltaics.

14 SOLAR ENERGY↗

Monochromatization interaction region optics design for direct s-channel Higgs production at FCC-ee

The FCC-ee offers the potential to measure the electron Yukawa coupling via direct s-channel Higgs production, e + e − → H , at a centre-of-mass (CM) energy of ∼125 GeV. This measurement is significantly facilitated if the CM energy spread of e + e − collisions can be reduced to a level comparable to the natural width of the Higgs boson, Γ H = 4.1 MeV, without substantial loss in luminosity. Achieving this reduction in collision-energy spread is possible through the “monochromatization” concept. The basic idea is to create opposite correlations between spatial position and energy deviation within the colliding beams, which can be accomplished in beam optics by introducing a nonzero dispersion function with opposite signs for the two beams at the interaction point. Since the first proposal in 2016, the implementation of monochromatization at the FCC-ee has been continuously improved, starting from preliminary parametric studies. In this paper, we present a detailed study of the interaction region optics design for this newly proposed collision mode, exploring different potential configurations and their implementation in the FCC-ee global lattice, along with beam dynamics simulations and performance evaluations including the impact of “beamstrahlung.”

43 PARTICLE ACCELERATORS↗

DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory

We propose a general machine learning-based framework for building an accurate and widely applicable energy functional within the framework of generalized Kohn–Sham density functional theory. To this end, we develop a way of training self-consistent models that are capable of taking large datasets from different systems and different kinds of labels. Here, we demonstrate that the functional that results from this training procedure gives chemically accurate predictions on energy, force, dipole, and electron density for a large class of molecules. It can be continuously improved when more and more data are available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Open-Source and FAIR Research Software for Proteomics

Scientific discovery relies on innovative software as much as experimental methods, especially in proteomics, where computational tools are essential for mass spectrometer setup, data analysis, and interpretation. Since the introduction of SEQUEST, proteomics software has grown into a complex ecosystem of algorithms, predictive models, and workflows, but the field faces challenges, including the increasing complexity of mass spectrometry data, limited reproducibility due to proprietary software, and difficulties integrating with other omics disciplines. Closed-source, platform-specific tools exacerbate these issues by restricting innovation, creating inefficiencies, and imposing hidden costs on the community. Open-source software (OSS), aligned with the FAIR Principles (Findable, Accessible, Interoperable, Reusable), offers a solution by promoting transparency, reproducibility, and community-driven development, which fosters collaboration and continuous improvement. In this manuscript, we explore the role of OSS in computational proteomics, its alignment with FAIR principles, and its potential to address challenges related to licensing, distribution, and standardization. Drawing on lessons from other omics fields, we present a vision for a future where OSS and FAIR principles underpin a transparent, accessible, and innovative proteomics community.

97 MATHEMATICS AND COMPUTING↗

Antimicrobial Peptides Can Facilitate Whole Blood Safety from Bacteria: A Proof of Concept

With continuous improvements to blood donor deferrals and the availability of sensitive tests for donation screening for infectious agents, bacterial contamination of whole blood (WB) and blood components stored for transfusion is a rare event. Nonetheless, it still occurs and remains a transfusion-associated risk in terms of septic transfusion reactions (STRs) and transfusion-transmitted bacterial infections with morbidity and mortality outcomes. One of the risk mitigation strategies for bacterial contamination is to implement treatment with currently available proactive pathogen reduction technologies (PRTs) for these transfusion products. Here, as a proof of concept, we tested two recently developed unique cationic antimicrobial peptides (AMPs; D-CONGA and D-CONGA-Q7) for WB safety from bacterial contamination. In this study, WB was inoculated with Escherichia coli and Staphylococcus epidermidis and treated with the two peptides to evaluate their bactericidal efficacy. The results demonstrated that D-CONGA and D-CONGA-Q7 exhibit potent inhibitory activity against the bacteria with a minimal inhibitory concentration (MIC) range of 4–8 and 1–8 μM, respectively, depending on the bacterial species tested. Time-kill kinetics further confirmed that the peptides exhibit bactericidal efficacy at 8 μM by achieving a 5-log 10 reduction (99.999%) of the bacterial load in WB with a time-dependent killing profile. Furthermore, even at 20 μM, the AMPs did not negatively impact hemolysis or hemostatic properties. We have further demonstrated using a cationic exchange resin that the cationic AMPs can be separated and removed from WB after the peptide treatments. During 35-day WB storage at 2–8 °C, 4 μM D-CONGA-Q7 one-time treatment prevented S. epidermidis growth and preserved WB quality and integrity. Overall, the results described here provide the first proof of concept that certain AMPs, such as D-CONGA and D-CONGA-Q7, can facilitate WB safety from bacteria during storage.

60 APPLIED LIFE SCIENCES↗

Cloud Phase Simulation at High Latitudes in EAMv2: Evaluation using CALIPSO Observations and Comparison with EAMv1

This study performs a comprehensive evaluation of the simulated cloud phase in the U.S. Department of Energy (DOE) Energy Exascale Earth System Model (E3SM) atmosphere model version 2 (EAMv2) and version 1 (EAMv1). Enabled by the CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation) simulator, EAMv2 and EAMv1 predicted cloud phase is compared against the GCM-Oriented CALIPSO Cloud Product (CALIPSO-GOCCP) at high latitudes where mixed-phase clouds are prevalent. Our results indicate that the underestimation of cloud ice in simulated high-latitude mixed-phase clouds in EAMv1 has been significantly reduced in EAMv2. The increased ice clouds in the Arctic mainly result from the modification on the WBF (Wegner-Bergeron-Findeisen) process in EAMv2. The impact of the modified WBF process is moderately compensated by the low limit of cloud droplet number concentration (CDNC) in cloud microphysics and the new dCAPE_ULL trigger used in deep convection in EAMv2. Moreover, it is found that the new trigger largely contributes to the better cloud phase simulation over the Norwegian Sea and Barents Sea in the Arctic and the Southern Ocean where large errors are found in EAMv1. However, errors in simulated cloud phase in EAMv1, such as the overestimation of supercooled liquid clouds near the surface in both hemispheres and the underestimation of ice clouds over Antarctica, persist in EAMv2. In conclusion, this study highlights the impact of deep convection parameterizations, which has received little attention, on high-latitude mixed-phase clouds, and the importance of continuous improvement of cloud microphysics in climate models for accurately representing mixed-phase clouds.

54 ENVIRONMENTAL SCIENCES↗