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At least 1,549 records · Page 86

The Rule of Thirds: Controlling Junction Chirality and Polarity in 3D DNA Tiles

The successful self-assembly of tensegrity triangle DNA crystals heralded the ability to programmably construct macroscopic crystalline nanomaterials from rationally-designed, nanoscale components. This 3D DNA tile owes its “tensegrity” nature to its three rotationally-stacked double helices locked together by the tensile winding of a center strand segmented into 7 base pair (bp) inter-junction regions, corresponding to two thirds of a helical turn of DNA. All reported tensegrity triangles to date have employed [Z + 2/3] turn inter-junction segments, yielding right-handed, antiparallel, “J1” junctions. Here, we report here a minimal DNA triangle motif consisting of 3-bp inter-junction segments, or one third of a helical turn. Here, we find that the minimal motif exhibits a reversed morphology with a left-handed tertiary structure mediated by a locally-parallel Holliday junction—the L1 junction. This parallel junction yields a predicted helical groove matching pattern that breaks the pseudosymmetry between tile faces, and the junction morphology further suggests a folding mechanism. We identify a Rule of Thirds by which supramolecular chirality can be programmed through inter-junction DNA segment length. These results underscore the role that global topological forces play in determining local DNA architecture and ultimately point to an under-explored class of self-assembling, chiral nanomaterials for topological processes in biological systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scalable probabilistic estimates of electric vehicle charging given observed driver behavior

To prepare for rapid growth in global electric vehicle adoption, grid and policy planners depend on detailed forecasts of future charging demand. In this paper we propose a novel holistic, scalable, probabilistic framework to produce large-scale estimates of electric vehicle charging load for long-term planning that capture real drivers’ charging patterns. Our framework captures the uncertainty and stochasticity in charging demand by taking a graphical modeling approach. It has three core elements: driver groups, charging segment choices, and charging session time and energy requirements. The framework uses hierarchical clustering to group drivers by their charging histories, capturing their heterogeneous behaviors and preferences across different segments or types of charging. The framework uses probabilistic mixture models for each driver group’s sessions to identify the unique charging behaviors observed within each segment. We illustrate its application with a large data set from California, profiling the charging patterns and unique driver clusters it identifies. Using the model knobs representing drivers’ battery capacities, behavior, and segment access we present scenarios for California’s charging demand in 2030 with 8 million passenger electric vehicles. Peak charging demand ranged from 3.3 to 8.7 GW across scenarios. Furthermore, each was calculated in under 45 s on a laptop computer.

33 ADVANCED PROPULSION SYSTEMS↗

Comparison of temporal resolution selection approaches in energy systems models

Capacity expansion models for the power sector are used to project future decisions over the coming decades by simulating investment and operation decisions for the use of electricity. Due to model performance constraints, these models typically do not explicitly simulate every hour within a year, but instead simulate representative time segments (groups of hours). This paper evaluates different approaches for selecting time segments across three methods: sequential, categorical, and clustering, across a wide range of time-segment quantities, for a total of 204 temporal profiles. To measure the performance of each profile's ability to accurately represent data, the root-mean-square-error of each profile's time segments are compared to the data's original hourly data. The temporal alignment across regions is also measured (i.e., how often windy days align across regions). Different spatial resolutions were applied for a subset of the temporal selection methods to investigate the impact spatial resolution has on performance. This paper provides a framework for measuring the value of different temporal selection methods and of adding more granular data to energy system models. Overall, multi-criteria clustering yields the lowest root-mean-square-error across all datasets evaluated and provides a holistic view of the intertwined relationships between renewable generation and electricity demand.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A data driven approach for cross-slip modelling in continuum dislocation dynamics

Cross-slip is a thermally activated process by which screw dislocation changes its glide plane to another slip plane sharing the same Burgers vector. The rate at which this process happens is determined by a Boltzmann type expression that is a function of the screw segment length and the stress acting on the dislocation. In continuum dislocation dynamics (CDD), the information regarding the length of the screw dislocation segment and local stress state on dislocations are lost due to the coarse-grained representation of the density. Here, in this work, a data driven approach to characterize the lost information by analyzing the discrete dislocation configurations is proposed to enable cross-slip modeling in the CDD framework in terms of the coarse-grained dislocation density and stress fields. The analysis showed that the screw segment length follows an exponential distribution, and the stress fluctuations, defined as the difference between the stress on the dislocations and the mean field stress in CDD, follows a Lorentzian distribution. A novel approach for cross slip implementation in CDD employing the screw segment length and stress fluctuation statistics was proposed and rigorously tested by comparing the CDD cross-slip rates with discrete dislocation dynamics (DDD) rates. This approach has been applied in conjunction with three cross-slip models used in DDD simulations differing mainly in the functional form of cross slip activation energy. It was found that different cross-slip activation energy formulations yielded different cross-slip rates, yet the effect on mechanical stress-strain response and dislocation density evolution was minimal for the [001] type loading.

42 ENGINEERING↗

RU-net for automatic characterization of TRISO fuel cross sections

During irradiation, phenomena such as kernel swelling and buffer densification may impact the performance of tristructural isotropic (TRISO) particle fuel. Post-irradiation microscopy is often used to identify these irradiation-induced morphologic changes. However, each fuel compact generally contains thousands of TRISO particles. Manually performing the work to get statistical information on these phenomena is cumbersome and subjective. Here, to reduce the subjectivity inherent in that process and to accelerate data analysis, we used convolutional neural networks (CNNs) to automatically segment cross-sectional images of microscopic TRISO layers. CNNs are a class of machine-learning algorithms specifically designed for processing structured grid data. They have gained popularity in recent years due to their remarkable performance in various computer vision tasks, including image classification, object detection, and image segmentation. In this research, we generated a large irradiated TRISO layer dataset with more than 2,000 microscopic images of cross-sectional TRISO particles and the corresponding annotated images. Based on these annotated images, we used different CNNs to automatically segment different TRISO layers. These CNNs include RU-Net (developed in this study), as well as three existing architectures: U-Net, Residual Network (ResNet), and Attention U-Net. The preliminary results show that the model based on RU-Net performs best in terms of Intersection over Union (IoU). Using CNN models, we can expedite the analysis of TRISO particle cross sections, significantly reducing the manual labor involved and improving the objectivity of the segmentation results.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

On the quantitative characterization of weld microstructures

Here, a new technique to quantify grain shape and grain boundary curvature in the fusion zone (FZ) and the heat-effected zone (HAZ) of refractory metals and alloys has been developed. The application of this technique to quantify the effect of welding speed on these microstructural characteristics in simulated molybdenum welds is highlighted in this study. A 50% increase in weld speed more than doubles the fraction of grain segments in the fusion zone with orientations between 00 to 300 to the normal to the welding direction, with a corresponding 50% decrease in the fraction of grain segments oriented along the welding direction. This increase in weld speed also results in a reduction in grain size from approximately 120 µm to 84 µm along the WD at the FZ centerline. Grain boundary curvature is negative near the weld centerline and the edge of the fusion zone, indicating that with increasing distance from the weld centerline, the grain segments progressively rotate towards a direction normal to the welding direction at both locations. Presence of regions with relatively straight grain segments indicated by curvatures close to zero were identified in between the weld centerline and the edge of the FZ at all weld speeds.

36 MATERIALS SCIENCE↗

Sequence Design of Random Heteropolymers as Protein Mimics

Random heteropolymers (RHPs) have been computationally designed and experimentally shown to recapitulate protein-like phase behavior and function. However, unlike proteins, RHP sequences are only statistically defined and cannot be sequenced. Recent developments in reversible-deactivation radical polymerization allowed simulated polymer sequences based on the well-established Mayo–Lewis equation to more accurately reflect ground-truth sequences that are experimentally synthesized. This led to opportunities to perform bioinformatics-inspired analysis on simulated sequences to guide the design, synthesis, and interpretation of RHPs. We compared batches on the order of 10000 simulated RHP sequences that vary by synthetically controllable and measurable RHP characteristics such as chemical heterogeneity and average degree of polymerization. Our analysis spans across 3 levels: segments along a single chain, sequences within a batch, and batch-averaged statistics. We discuss simulator fidelity and highlight the importance of robust segment definition. Examples are presented that demonstrate the use of simulated sequence analysis for in-silico iterative design to mimic protein hydrophobic/hydrophilic segment distributions in RHPs and compare RHP and protein sequence segments to explain experimental results of RHPs that mimic protein function. To facilitate the community use of this workflow, the simulator and analysis modules have been made available through an open source toolkit, the RHPapp.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solid-State, Single-Ion Conducting, Polymer Blend Electrolytes with Enhanced Li + Conduction, Electrochemical Stability, and Limiting Current Density

The development of solid-state polymer electrolytes with high lithium conductivity is crucial to improve lithium-ion battery performance and ameliorate the safety challenges associated with current solvent-based electrolytes. Unfortunately, sluggish polymer segmental dynamics are known to constrain conductivity enhancements in solid-state polymer electrolyte systems, limiting overall performance. In this work, a glassy single-ion-conducting polymer, poly[lithium sulfonyl(trifluoromethane sulfonyl)imide methacrylate] (PLiMTFSI), was blended with a flexible polymer, poly(oligo-oxyethylene methyl ether methacrylate) (POEM), and the impact of PLiMTFSI molecular weight and ion concentration on the thermal and ion-conducting behavior of blend electrolytes was investigated. High ionic conductivities approaching 1 × 10 -2 S/cm at 150 °C were realized in this polymer blend electrolyte system as a result of decoupling Li + transport from polymer segmental dynamics. The decoupled ion transport was attributed to the packing frustration of the glassy PLiMTFSI – sufficient percolating free volume was generated to produce effective ion diffusion pathways. This decoupling was tunable as the ion transport could be altered from being closely coupled to the polymer segmental dynamics (Vogel–Tammann–Fulcher-like) to hopping (Arrhenius-like) by increasing the PLiMTFSI molecular weight and ion concentration. Moreover, the immobilized TFSI anion resulted in high Li + selectivity (Li + transference number = 0.9), high electrochemical stability (up to 4.7 V against Li + / Li), and limiting current density of 1.8 mA/cm 2 (electrolyte thickness = 0.05 cm). These features suggest that this single-ion-conducting, polymer blend electrolyte might be a promising alternative to a benchmark system – salt-doped polyethylene oxide. Moreover, the above characteristics can support the battery operation at higher voltages using energy-dense Li metal anodes, with faster charging rates and enhanced energy/power densities. Altogether, the results suggest that polymer chain packing frustration can be exploited to overcome the constraints of slow polymer segmental relaxations to achieve rapid and highly selective ion transport and enhanced performance in solid-state polymer electrolytes.

36 MATERIALS SCIENCE↗

Effect of Block Length on the Properties of Multiblock Polysulfone-Poly(diallylpiperidinium hydroxide) Anion Exchange Membranes

Research in anion exchange membranes (AEM)s has continued with the development of materials bearing base stable cations. Designing AEMs that microphase separate into hydroxide conductive, hydrophilic domains within a hydrophobic and mechanically robust matrix has been shown to be successful for improving AEM performance. A series of multiblock polysulfone-poly(diallylpiperidinium hydroxide) copolymers (PSf-PDApipOH) of similar hydrophobic/hydrophilic composition was prepared in which the molecular weight of the hydroxide conducting PDApipOH segments was varied. The variable hydrophilic segment molecular weight was designed to assess the impact on microphase separation, hydroxide conductivity, and water management. The multiblock copolymers investigated were prepared by condensation polymerization of preformed4-fluorophenyl sulfone terminated poly(diallylpiperidinium hexafluorophosphate) (PDApipPF6) oligomers with polysulfone monomers. The structure-property relationship between the molecular weight of the conductive PDApipOH segments and AEM performance was demonstrated by evaluation of the microphase separation, water uptake, and hydroxide conductivity. Further, membranes fabricated from the polysulfone-poly(diallylpiperidinium hexafluorophosphate) (PSf-PDApipPF6) multiblock copolymers were shown to form well-connected conductive domains by SAXS and atomic force microscopy experiments. The PSf-PDApipOH membranes were highly conductive with the maximum hydroxide conductivity reaching 62.9 mS∙cm -1 at 60°C and 95% relative humidity. Furthermore, it was demonstrated that the conductivity increased with increasing PDApipOH segment molecular weight.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Monitoring Depolymerization in Mesopores Using Dynamic Properties of Polymeric Melt Accessed via Dielectric Spectroscopy

Traditional design principles for heterogeneous catalysis guide the use of catalytic particles with mesosized (∼2–50 nm) pores to increase the number of surface-active sites by way of an increased surface area. However, the entry of long-chain polymers into such pores may be significantly limited by the size and entanglement of polymers in the melt state, thereby decreasing the number of accessible sites. Assessment of catalyst performance from traditional reactor-based studies averages over intrapore reaction events as well as reactions on the surface of a particle, resulting in an inability to distinguish between differences in site accessibility and activity. Techniques that assess the intrapore performance can inform the design of future heterogeneous catalysts for polymer upcycling. In this work, we demonstrate the use of broadband dielectric spectroscopy to monitor depolymerization of a polymer melt within mesopores via changes in the segmental relaxation time scale of amorphous polymer chains. In particular, we highlight the use of an anodic aluminum oxide (AAO) membrane as a readily available model for catalyst pores with a well-characterized pore morphology. The decrease in the segmental relaxation (α-relaxation) time of the melt with increasing chain scission emerges as a measure of the extent of polymer deconstruction inside mesopores. To demonstrate the utility of this technique, we demonstrate the decomposition of two commercial poly(propylene carbonate) polymers with different decomposition rates within mesopores. As the polymers depolymerize, their segmental relaxation time decreases as the molecular weight decreases (as predicted by the Fox–Flory equation). The BDS-measured change in segmental relaxation time mirrors the expected trend based on change in molecular weight measured by size exclusion chromatography.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reservoirs Modify River Thermal Regime Sensitivity to Climate Change: A Case Study in the Southeastern United States

Seasonal thermal stratification in reservoirs changes the thermal regime of regulated river systems as well as stream temperature responses to climate change. Cold releases from reservoir hypolimnion can depress downstream river temperature during warm seasons. Recent large-scale climate change studies on stream temperature have largely ignored reservoir thermal stratification. In this study, we used established models to develop a framework which considers water demand and reservoir regulation with thermal stratification, and applied this model framework to the southeastern US. About half of all 271 reservoirs in our study area retain strong thermal stratification by the 2080s (2070-2099) under RCP8.5 even as median residence times decrease to 60 days from 69 days in the historic period (1979-2010). Reservoir impacts on downstream temperatures become slightly weaker in the future because of higher air temperature and stronger solar radiation. We defined a “cooling potential” to quantify the thermal energy that a water body can absorb before exceeding a water temperature threshold. In the future, higher river temperatures will reduce the cooling potential for all river segments, but more so for river segments minimally impacted by thermal stratification. Reservoir impacts on cooling potential remain strong for river segments downstream of reservoirs with strong thermal stratification. We conducted a sensitivity analysis to evaluate the robustness of our findings to errors in the hydrological simulations. While river segments subject to reservoir regulation are more sensitive to errors in hydrology than those without regulation impacts, our overall findings do not materially change due to these errors.

54 ENVIRONMENTAL SCIENCES↗

Population-based heteropolymer design to mimic protein mixtures

Biological fluids, the most complex blends, have compositions that constantly vary and cannot be molecularly defined. Despite these uncertainties, proteins fluctuate, fold, function and evolve as programmed. We propose that in addition to the known monomeric sequence requirements, protein sequences encode multi-pair interactions at the segmental level to navigate random encounters; synthetic heteropolymers capable of emulating such interactions can replicate how proteins behave in biological fluids individually and collectively. Here, we extracted the chemical characteristics and sequential arrangement along a protein chain at the segmental level from natural protein libraries and used the information to design heteropolymer ensembles as mixtures of disordered, partially folded and folded proteins. For each heteropolymer ensemble, the level of segmental similarity to that of natural proteins determines its ability to replicate many functions of biological fluids including assisting protein folding during translation, preserving the viability of fetal bovine serum without refrigeration, enhancing the thermal stability of proteins and behaving like synthetic cytosol under biologically relevant conditions. Molecular studies further translated protein sequence information at the segmental level into intermolecular interactions with a defined range, degree of diversity and temporal and spatial availability. This framework provides valuable guiding principles to synthetically realize protein properties, engineer bio/abiotic hybrid materials and, ultimately, realize matter-to-life transformations.

59 BASIC BIOLOGICAL SCIENCES↗

Measurement and analysis of clothes dryer air leakage

Each year clothes dryer appliances are sold globally in the tens of millions. Both vented and ventless types are common and are heated by combustion, electric resistance, or electric heat pumps. In the dyer air path, segments can be defined between components such as the drum, blower, filter, screens or grills, and heat exchangers (where applicable). In this work, a technique was developed to experimentally measure air leakage into and from the segments of a clothes dryer. Detailed leakage measurements were taken on two vented and one ventless residential clothes dryer. The measurements were quantified as a leakage flow coefficient for each segment. For two dryers (one vented and one ventless), these flow coefficients were combined with in situ operating pressure measurements to determine leakage flow rates for each segment. For these two units under normal operation with air pressures within 0.5 kPa (50 mm water column) of ambient pressure, volumetric system air leakage was found to be about 20–60% of the blower airflow. Furthermore, a quasi–steady state psychrometric analysis was conducted on vented dryers with negatively pressurized drums. The analysis revealed that leakage quantity, location, and direction are essential to achieving an acceptable energy balance and accurate modeling results for a vented heat pump clothes dryer but are of limited significance for vented electric resistance clothes dryers.

42 ENGINEERING↗

Crack Identification and Characterization in Deformed Nb3Sn Rutherford Cable Stacks Using Machine Learning

An investigation of instance segmentation of cracks in Nb3Sn 4-stack 40-strand Rutherford cables using machine learning is presented. Three samples were uniaxially and biaxially loaded before metallographic inspections were performed. The Mask R-CNN model was used in the Detectron2 framework with pre-trained weights but fine-tuned to detect and segment cracks. The model detected cracks with bounding box and mask average precisions (AP) of 42.8 and 27.9, respectively, and was used for instance segmentation of all cracks in the three samples. More cracks were found in the sample pre-loaded along the z-axis (i.e., along the cable length). Pre-loading along the x-axis (i.e., on the cables edges) reduced the number of cracks and changed the crack orientation distribution, away from being highly aligned with the y-axis (i.e., normal to the cables broad faces), i.e., the direction with the highest applied load. Fine-tuning of the Segment Anything Model (SAM) was also studied but performed poorly without human-provided prompts. However, the zero-shot capability of SAM showed high promises to accelerate the image annotation process for applications beyond this study.

Croteau, Jean-Francois↗

Spectral Peak Enhancement by Combining Trusted Response Elements via Machine Learning (SPECTRE-ML) v0.8.0

SPECTRE-ML (Spectral Peak Enhancement by Combining Trusted Response Elements via Machine Learning) is a machine learning based program for finding optimal clusters of radiation detector segments (i.e., pixels or voxels) in order to improve spectral performance. It provides facilities for pre-processing and analyzing training datasets, running ML algorithms, and evaluating and visualizing outputs. SPECTRE-ML outperforms simpler ad-hoc segmentation methods such as uniform depth clusters, learning detector performance trends such as dead layers, edge effects, and gain shifts. Although extensible to arbitrary highly-segmented spectroscopic radiation detectors, SPECTRE-ML currently focuses on improving spectral performance in highly-segmented CdZnTe (CZT) detectors for International Atomic Energy Agency (IAEA) non-destructive assay (NDA) safeguards tasks.

Vavrek, Jayson↗

Let’s Unleash the Network Judgment: A Self-Supervised Approach for Cloud Image Analysis

Accurate cloud type identification and coverage analysis are crucial in understanding the Earth’s radiative budget. Traditional computer vision methods rely on low-level visual features of clouds for estimating cloud coverage or sky conditions. Several handcrafted approaches have been proposed; however, scope for improvement still exists. Newer deep neural networks (DNNs) have demonstrated superior performance for cloud segmentation and categorization. These methods, however, need expert engineering intervention in the preprocessing steps—in the traditional methods—or human assistance in assigning cloud or clear sky labels to a pixel for training DNNs. Such human mediation imposes considerable time and labor costs. We present the application of a new self-supervised learning approach to autonomously extract relevant features from sky images captured by ground-based cameras, for the classification and segmentation of clouds. We evaluate a joint embedding architecture that uses self-knowledge distillation plus regularization. We use two datasets to demonstrate the network’s ability to classify and segment sky images—one with ~85,000 images collected from our ground-based camera and another with 400 labeled images from the WSISEG database. We find that this approach can discriminate full-sky images based on cloud coverage, diurnal variation, and cloud base height. Additionally, it semantically segments the cloud areas without labels. The approach shows competitive performance in all tested tasks, suggesting a new alternative for cloud characterization.

54 ENVIRONMENTAL SCIENCES↗

Decay Dose Shielding Analysis with Hybrid Unstructured Mesh/Constructive Solid Geometry Monte Carlo Calculation and ADVANTG Acceleration

The Oak Ridge National Laboratory (ORNL) Second Target Station (STS) neutron production facility is an accelerator driven pulsed neutron source that is currently being actively developed at ORNL. The neutrons are produced by proton-induced spallation reactions. A proton beam of 700 kW power is delivered to a spallation target in short, less than 1 µs long pulses, with 15 Hz repetition rate. The spallation target of ORNL STS is a rotating water-cooled tungsten target with tantalum cladding housed in a stainless-steel shroud. It is divided into 21 segments. These segments become highly activated due to spallation reactions or nuclei transmutation by the emitted neutrons. The radioactive nuclides continue to decay after ceasing operation. The decay dose rates generated from the target segments once they are removed from their operational location within the core vessel must be accurately quantified to determine the shielding configurations of remote handling tools and transport casks and to aid in planning maintenance events. To determine the shielding configurations needed for an activated target segment after ceasing operation, both the hybrid unstructured mesh (UM)/constructive solid geometry (CSG) approach that was previously utilized for STS analyses [1] and the ADVANTG code [2] were used. Even though the ADVANTG code does not include UM capability, the utilization of its advanced variance reduction technique was crucial to accelerate the extremely difficult final photon transport calculation in this analysis. This paper also describes the procedures taken to mitigate the convergence issues that occur when ADVANTG uses a source definition that does not match the source of the final Monte Carlo (MC) calculation. These convergence issues often occur because of inconsistencies between source and transport biasing parameters.

Ibrahim, Ahmad↗

Stochastic parametric skeletal dosimetry model for humans: Anatomical-morphological basis and parameter evaluation

Radiation exposure of the hematopoietic system that results in a radiation dose to bone marrow of more than 100 mGy leads to an increase in the risk of leukemia in humans. Excess relative risk of leukemia was observed in cohorts whose members lived in the territories of the Southern Urals that were radioactively contaminated in the 1950s. As part of the dosimetric support of epidemiological studies of these cohorts, an original methodology for stochastic bone dosimetric modeling was developed, termed the Stochastic Parametric Skeletal Dosimetry (SPSD) model. The purpose of this work was to present the anatomical and morphological bases of the SPSD model, which includes an assessment of the parameters of the microstructure of the trabecular bone in the hematopoietic areas of the human skeleton, as well as a description of the macrostructural division (segmentation) of hematopoietic areas into simple bone segments. As a result, an anatomical-morphological basis of the SPSD model was created based on published data. Data collection work included the analysis of original articles, atlases, manuals, monographs and the formation of primary data files. Data on the duration of hematopoiesis in various parts of the skeleton; and data on age-related changes in the microstructure and linear dimensions of human bones and their segments were analyzed. The paper describes the full set of parameters to be used for the dosimetric model for newborns, children aged 1, 5 and 10 years, as well as for adolescents aged 15 years and adults; for the latter, sex differences in bone size were considered. In total, the SPSD model includes 289 unique basic (bone) phantom segments, each of which is described by 7 or more parameters describing the microstructure, thickness of the cortical layer and linear dimensions. Population variability was estimated for each parameter. The approach to SPSD modeling, i.e., the use of simple geometric shapes, was successfully verified using independent datasets on bone masses and volumes.

Science & Technology - Other Topics↗