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At least 469 records · Page 26

Comparative assessment of new oxygen carrier materials for gas switching reforming of natural gas: Techno-economics assessment, life cycle analysis, and experimental insights

The increasing demand for hydrogen and the CO 2 intensity of natural gas (NG) reforming motivate the development of low-carbon-emission hydrogen production technologies. Gas Switching Reforming (GSR) with integrated CO 2 capture, a technology based on Chemical Looping Reforming (CLR), has been experimentally proven and shows potential for scale-up. In this study, select oxygen carriers (OC) (NiO/Al 2 O 3 , Fe 2 O 3 -CeO 2 /Al 2 O 3 , and magnetite) were tested in methane steam reforming in a fixed bed reactor to determine their relative reactivities under relevant conditions for GSR (800 °C, 7 bar total pressure). Process models were then developed to perform techno-economic analysis (TEA) of GSR for hydrogen production (GSR-H 2 ) and a combined cycle (GSR-CC) in which high-purity H 2 is fired in a gas turbine to produce electricity. Operating at 10 bar and 1100 °C and with the additional recovery steps implemented increased H 2 production by ∼ 30% and improved efficiency relative to prior studies. For GSR-H 2 , the levelized cost of hydrogen (LCOH) is 1.61–1.64 $/kg-H 2 , competitive with a reference SMR case, though operating and maintenance costs are higher due to increased electricity demand. GSR-CC has a significantly higher levelized cost of electricity (LCOE) than its reference NGCC (natural gas combined cycle) plant, suggesting it is less competitive; however, increasing production scale could make it more attractive. Life-cycle results for GSR-H 2 indicate NG consumption drives ∼ 75% of total global warming impacts (∼2.3 kg CO 2 eq/kg H 2 ). An environmental, health, and safety screening suggests iron-based carriers are comparatively safer, whereas NiO may pose greater risks. Overall, GSR-H 2 is a scalable, competitive option for hydrogen production using nickel and non-nickel OC.

03 NATURAL GAS↗

Goldsim Modeling of Vadose Zone Transport for E-Area Naval Reactor Component Disposal Areas: Model Description and Benchmarking

This report documents the development of a GoldSim® model of flow and radionuclide transport to the water table through the Naval Reactor Components Disposal Area (NRCDA) waste disposal sites and underlying vadose zones. The model is designed to be used for Monte Carlo uncertainty analysis in support of the E-Area Performance Assessment (PA). This report describes the model and shows results obtained from benchmarking the model to best-estimate deterministic results obtained using a PORFLOW model of NRCDA vadose zone transport. The PORFLOW model is three-dimensional while the GoldSim model is a simplified one-dimensional treatment. Nevertheless, the GoldSim model was able to accurately reproduce PORFLOW results with some adjustment to the nominal dispersion coefficient and vadose zone flow area used as “tuning” parameters. An example of the results obtained comparing GoldSim and PORFLOW calculation of releases of I-129, Tc-99, C-14 and Ni-59 from waste disposal containers at the 643-26E site is shown in Figure 1 below. For all of the test cases evaluated, GoldSim predicted peak concentrations within 6% of the PORFLOW values and peak times agreed within 8% with the majority of the results in better agreement. The close agreement between the two models provides confidence that GoldSim will give results accurately reflecting the behavior of releases from the NRCDA under off-normal operating conditions for sensitivity and uncertainty analysis

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Agent-Based Models for COVID-19 [Slides]

Goals: 1) Evaluate "what if” scenarios and mitigation strategies to combat COVID-19 spread within LANL and 2) perform retrospective analysis to assess accuracy of LANL COVID-19 agent-based model (ABM).

60 APPLIED LIFE SCIENCES↗

Analyzing inference workloads for spatiotemporal modeling

Ensuring power grid resiliency, forecasting climate conditions, and optimization of transportation infrastructure are some of the many application areas where data is collected in both space and time. Spatiotemporal modeling is about modeling those patterns for forecasting future trends and carrying out critical decision-making by leveraging machine learning/deep learning. Once trained offline, field deployment of trained models for near real-time inference could be challenging because performance can vary significantly depending on the environment, available compute resources and tolerance to ambiguity in results. Users deploying spatiotemporal models for solving complex problems can benefit from analytical studies considering a plethora of system adaptations to understand the associated performance-quality trade-offs. To facilitate the co-design of next-generation hardware architectures for field deployment of trained models, it is critical to characterize the workloads of these deep learning (DL) applications during inference and assess their computational patterns at different levels of the execution stack. In this paper, we develop several variants of deep learning applications that use spatiotemporal data from dynamical systems. We study the associated computational patterns for inference workloads at different levels, considering relevant models (Long short-term Memory, Convolutional Neural Network and Spatio-Temporal Graph Convolution Network), DL frameworks (Tensorflow and PyTorch), precision (FP16, FP32, AMP, INT16 and INT8), inference runtime (ONNX and AI Template), post-training quantization (TensorRT) and platforms (Nvidia DGX A100 and Sambanova SN10 RDU). Overall, our findings indicate that although there is potential in mixed-precision models and post-training quantization for spatiotemporal modeling, extracting efficiency from contemporary GPU systems might be challenging. Instead, co-designing custom accelerators by leveraging optimized High Level Synthesis frameworks (such as SODA High-Level Synthesizer for customized FPGA/ASIC targets) can make workload-specific adjustments to enhance the efficiency.

97 MATHEMATICS AND COMPUTING↗

Considering the Variability of Soiling in Long-Term PV Performance Forecasting: Preprint

This study presents the development of a methodology for evaluating the variability associated with soiling on long-term PV forecasting. Independent engineering firms typically build P50 forecasts for large PV plants through the use of the PVsyst software, where monthly soiling losses are one of many inputs to the P50 model. Subsequently, long-term performance distributions, or Pvalues, are constructed through a Monte Carlo analysis that includes various factors such as: satellite irradiance modeling uncertainty, uncertainty in the PVsyst model, and long-term irradiance variability. Often the PVsyst model uncertainty is increased to account for sites with significant soiling concerns but no systematic method has been presented in the literature to specifically include soiling variability within Pvalues. In this work soiling information from 16 sites in the U.S. Southwest are combined with 20 years of rainfall data to generate 20 years of energy production with soiling losses and then subsequently generate Pvalues. The results show that the spread of Pvalues (P1-P99) can increase from 0-13% when interannual soiling variability is included.

interannual variability↗

Sensitivity analysis of a parameterization of coagulation in an aqueous transport model

A three-dimensional aqueous transport model, ALGE, was developed at the Savannah River National Laboratory (SRNL) as a tool for emergency response. Recently, coagulation and break-up of sediment and particulate (contaminant adhered to sediment) matter has been added as a new model capability, representing both processes as functions of salinity and turbulence. A sensitivity analysis was performed by comparing time series of sediment and particulate concentrations at various locations when the model’s parameters (particle size and density) are altered. The results show significant differences between experiments in both freshwater and saltwater systems parameters vary (P-values < 0.05). From this sensitivity study, we have concluded the importance of incorporating both salinity and turbulent effects, as they have a large role in the physical process of coagulation and breakup of sediment. By accounting for these physical processes, we have made the ALGE model a more robust tool for emergency response.

Aqueous fate and transport↗

HEPfit: a code for the combination of indirect and direct constraints on high energy physics models

HEPfit is a flexible open-source tool which, given the Standard Model or any of its extensions, allows to (i) fit the model parameters to a given set of experimental observables; (ii) obtain predictions for observables. HEPfit can be used either in Monte Carlo mode, to perform a Bayesian Markov Chain Monte Carlo analysis of a given model, or as a library, to obtain predictions of observables for a given point in the parameter space of the model, allowing HEPfit to be used in any statistical framework. In the present version, around a thousand observables have been implemented in the Standard Model and in several new physics scenarios. In this paper, we describe the general structure of the code as well as models and observables implemented in the current release.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Evaluation of Engineered Barrier Systems FY20 Report

This report describes research and development (R&D) activities conducted during fiscal year 2020 (FY20) specifically related to the Engineered Barrier System (EBS) R&D Work Package in the Spent Fuel and Waste Science and Technology (SFWST) Campaign supported by the United States (U.S.) Department of Energy (DOE). The R&D activities focus on understanding EBS component evolution and interactions within the EBS, as well as interactions between the host media and the EBS. A primary goal is to advance the development of process models that can be implemented directly within the Generic Disposal System Analysis (GDSA) platform or that can contribute to the safety case in some manner such as building confidence, providing further insight into the processes being modeled, establishing better constraints on barrier performance, etc. The FY20 EBS activities involved not only modeling and analysis work, but experimental work as well. Despite delays to some planned activities due to COVID-19 precautions, progress was made during FY20 in multiple research areas and documented in this report as follows: (1) EBS Task Force: Task 9/FEBEX Modeling Final Report: Thermo-Hydrological Modeling with PFLOTRAN, (2) preliminary sensitivity analysis for the FEBEX in-situ heater test, (3) cement-carbonate rock interaction under saturated conditions: from laboratory to modeling, (4) hydrothermal experiments, (5) progress on investigating the high temperature behavior of the uranyl-carbonate complexes, (6) in-situ and electrochemical work for model validation, (7) investigation of the impact of high temperature on EBS bentonite with THMC modeling, (8) sorption and diffusion experiments on bentonite, (9) chemical controls on montmorillonite structure and swelling pressure, (10) microscopic origins of coupled transport processes in bentonite, (11) understanding the THMC evolution of bentonite in FEBEX-DP—coupled THMC modeling, (12) modeling in support of HotBENT, an experiment studying the effects of high temperatures on clay buffers/near-field, and (13) high temperature heating and hydration column test on bentonite.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Assessing mechanisms for microbial taxa and community dynamics using process models

Disentangling the assembly mechanisms controlling community composition, structure, distribution, functions, and dynamics is a central issue in ecology. Although various approaches have been proposed to examine community assembly mechanisms, quantitative characterization is challenging, particularly in microbial ecology. Here, we present a novel approach for quantitatively delineating community assembly mechanisms by combining the consumer–resource model with a neutral model in stochastic differential equations. Using time-series data from anaerobic bioreactors that target microbial 16S rRNA genes, we tested the applicability of three ecological models: the consumer–resource model, the neutral model, and the combined model. Our results revealed that model performances varied substantially as a function of population abundance and/or process conditions. The combined model performed best for abundant taxa in the treatment bioreactors where process conditions were manipulated. In contrast, the neutral model showed the best performance for rare taxa. Our analysis further indicated that immigration rates decreased with taxa abundance and competitions between taxa were strongly correlated with phylogeny, but within a certain phylogenetic distance only. The determinism underlying taxa and community dynamics were quantitatively assessed, showing greater determinism in the treatment bioreactors that aligned with the subsequent abnormal system functioning. Given its mechanistic basis, the framework developed here is expected to be potentially applicable beyond microbial ecology.

59 BASIC BIOLOGICAL SCIENCES↗

Automated analysis of unlabeled PV data with Solar Data Tools software: Overview and feature updates

Distributed rooftop PV systems: ubiquitous, yet commonly have unlabeled data Difficult or impossible to form a performance index We developed Solar Data Tools (SDT), an open-source Python library for analyzing PV power (and irradiance) time-series data SDT enables analysis of unlabeled PV data—no model, no meteorological data, no performance index required Takes a statistical signal processing approach Data processing steps are largely pre-defined and automatic regardless of system type—from utility tracking systems to multi-pitch rooftop systems

Meyers-Im, Bennet E↗

Accelerating uncertainty quantification in incremental dynamic analysis using dimension reduction-based surrogate modeling

We propose a surrogate modeling framework based on dimension reduction to facilitate the quantification of seismic risk of structural systems in performance-based earthquake engineering. The framework adopts incremental dynamic analysis (IDA) for addressing hazard variability, and promotes significant computational efficiency improvement for propagating epistemic uncertainties associated with the structural models. It utilizes both linear and nonlinear dimension reduction approaches, equipped with inverse mappings, to learn a functional between the input parameter space (e.g., the epistemic uncertainties of the structure) to the high-dimensional output space created through the IDA implementation across different ground motions and seismic intensity levels. Polynomial chaos expansion is adopted as the surrogate model to learn this functional in the reduced space. A nine-story steel moment-resisting frame with uncertain structural properties is used as a testbed. Furthermore, we select the seismic fragility curves as a measure of the structure’s seismic performance, since it provides an estimate of the probability of entering specified damage states for given levels of ground shaking.

42 ENGINEERING↗

Using Calibrated Water Data for Preliminary Validation of the SRT Code for Advanced Reactors

Recent interest and corresponding progress worldwide regarding advanced nuclear reactors has renewed focus on their performance and related safety assessments. Specifically, the U.S. Nuclear Regulatory Commission has emphasized the importance of mechanistic approaches to source term analysis for advanced reactor licensing applications, which attempt to realistically account radionuclide transport and retention phenomena. Further model development is required due to the numerous and complex physical and chemical phenomena associated with mechanistic source term analyses. Reflecting the need for modeling advancement, Argonne National Laboratory developed a mechanistic source term analysis tool for sodium fast reactors. The Simplified Radionuclide Transport (SRT) code describes fuel pin failure (for simulating the initial condition at the point of fuel pin breach), bubble scrubbing, deposition, leakage and following environmental impact. In the current work, a validation study of the SRT bubble scrubbing model is performed using a water-loop experiment performed at the University of Wisconsin-Madison. Through the analysis, the approach and fundamental bubble scrubbing models in SRT, which examine the removal of aerosols within the bubble as it is transported through a pool, have been widely evaluated. The results of the assessment demonstrate a high level of agreement in the regions of greater aerosol size. In the parameter range of minimal aerosol removal, the simulation slightly underpredicts the experiment results; however, considering the scale of plots and huge uncertainties inherently included, the deviation can be judged to be minor and would produce a conservative result. In addition, uncertainty analysis has been further refined to reflect the experimental distribution of parameters including aerosol sizes, which induces a span of performance for each representative aerosol size. Based upon the initial validation results along with uncertainty effects, SRT is expected to provide meaningful insights for the analysis of bubble scrubbing. Future sodium-loop tests will provide further validation basis.

Kam, Dong Hoon↗

Cloud drop number concentrations over the western North Atlantic Ocean: seasonal cycle, aerosol interrelationships, and other influential factors

Cloud drop number concentrations (N d ) over the western North Atlantic Ocean (WNAO) are generally highest during the winter (DJF) and lowest in summer (JJA), in contrast to aerosol proxy variables (aerosoloptical depth, aerosol index, surface aerosol mass concentrations, surface cloud condensation nuclei (CCN) concentrations) that generally peak inspring (MAM) and JJA with minima in DJF. Using aircraft, satellite remote sensing, ground-based in situ measurement data, and reanalysis data, we characterize factors explaining the divergent seasonal cycles and furthermore probe into factors influencing N d on seasonal timescales. The results can be summarized well by features most pronounced in DJF, including features associated with cold-air outbreak (CAO) conditions such as enhanced values of CAO index, planetary boundary layer height (PBLH),low-level liquid cloud fraction, and cloud-top height, in addition to winds aligned with continental outflow. Data sorted into high- and low-N d days in each season, especially in DJF, revealed that all of these conditions were enhanced on the high-N d days, including reduced sea level pressure and stronger wind speeds. Although aerosols may be more abundant in MAM and JJA, the conditions needed to activate those particles into cloud droplets are weaker than in colder months, which is demonstrated by calculations of the strongest (weakest) aerosol indirect effects in DJF (JJA) based on comparing N d to perturbations in four different aerosol proxy variables (total and sulfate aerosol optical depth, aerosol index, surface mass concentration of sulfate). We used three machine learning models and up to 14 input variables to infer about most influential factors related to N d for DJF and JJA, with the best performance obtained with gradient-boosted regression tree (GBRT) analysis. The model results indicated that cloud fraction was the most important input variable, followed by some combination (depending on season) of CAO index and surface mass concentrations of sulfate and organic carbon. Future work is recommended to further understand aspects uncovered here such as impacts of free tropospheric aerosol entrainment on clouds, degree of boundary layer coupling, wet scavenging, and giant CCN effects on aerosol–N d relationships, updraft velocity, and vertical structure of cloud properties such as adiabaticity that impact the satellite estimation of N d .

54 ENVIRONMENTAL SCIENCES↗

GADRAS-DRF Validation for Safeguards and Custom Peak Fit Enhancements

In previous years, SGTech funded enhancements to the isotopics routine in the software called Gamma Detector Response and Analysis Software-Detector Response Function (GADRAS-DRF), including the addition of peak fit customization capabilities. A project was also funded that focused on implementing a peak-based model fitting routine, allowing model fitting to be performed without dependence on export-controlled cross-sections. In FY25 significant improvements were made to the custom peak fitting interface, accompanied by several validation studies within GADRAS-DRF. These studies encompassed IsotopeID performance, distributed source analysis, isotopics validation, and activity estimation. Additionally, the peak-only model fitting option was validated using an HPGe measurement of a rotating drum with line sources.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Comparative Performance of Three Eye-Tracking Devices in Detection of Mild Traumatic Brain Injury in Acute Versus Chronic Subject Populations

ABSTRACT Introduction Presently, traumatic brain injury (TBI) triage in field settings relies on symptom-based screening tools such as the updated Military Acute Concussion Evaluation. Objective eye-tracking may provide an alternative means of neurotrauma screening due to sensitivity to neurotrauma brain-health changes. Previously, the US Army Medical Research and Development Command Non-Invasive NeuroAssessment Devices (NINAD) Integrated Product Team identified 3 commercially available eye-tracking devices (SyncThink EYE-SYNC, Oculogica EyeBOX, NeuroKinetics IPAS) as meeting criteria toward being operationally effective in the detection of TBI in service members. We compared these devices to assess their relative performance in the classification of mild traumatic brain injury (mTBI) subjects versus normal healthy controls. Materials and Methods Participants 18 to 45 years of age were assigned to Acute mTBI, Chronic mTBI, or Control group per study criteria. Each completed a TBI assessment protocol with all 3 devices counterbalanced across participants. Acute mTBI participants were tested within 72 hours following injury whereas time since last injury for the Chronic mTBI group ranged from months to years. Discriminant analysis was undertaken to determine device classification performance in separating TBI subjects from controls. Area Under the Curves (AUCs) were calculated and used to compare the accuracy of device performance. Device-related factors including data quality, the need to repeat tests, and technical issues experienced were aggregated for reporting. Results A total of 63 participants were recruited as Acute mTBI subjects, 34 as Chronic mTBI subjects, and 119 participants without history of TBI as controls. To maximize outcomes, poorer quality data were excluded from analysis using specific criteria where possible. Final analysis utilized 49 (43 male/6 female, mean [x̅] age = 24.3 years, SD [s] = 5.1) Acute mTBI subjects, and 34 (33 male/1 female, x̅ age = 38.8 years, s = 3.9) Chronic mTBI subjects were age- and gender-matched as closely as possible with Control subjects. AUCs obtained with 80% of total dataset ranged from 0.690 to 0.950 for the Acute Group and from 0.753 to 0.811 for the Chronic mTBI group. Validation with the remaining 20% of dataset produced AUCs ranging from 0.600 to 0.750 for Acute mTBI group and 0.490 to 0.571 for the Chronic mTBI group. Conclusions Potential eye-tracking detection of mTBI, per training model outcomes, ranged from acceptable to excellent for the Acute mTBI group; however, it was less consistent for the Chronic mTBI group. The self-imposed targeted performance (AUC of 0.850) appears achievable, but further device improvements and research are necessary. Discriminant analysis models differed for the Acute versus Chronic mTBI groups, suggesting performance differences in eye-tracking. Although eye-tracking demonstrated sensitivity in the Chronic group, a more rigorous and/or longitudinal study design is required to evaluate this observation. mTBI injuries were not controlled for this study, potentially reducing eye-tracking assessment sensitivity. Overall, these findings indicate that while eye-tracking remains a viable means of mTBI screening, device-specific variability in data quality, length of testing, and ease of use must be addressed to achieve NINAD objectives and DoD implementation.

General & Internal Medicine↗

IDAES-PSE 2.4.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost, most environmentally sustainable solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications.. Deprecations • Convergence Analysis tool (idaes/core/util/convergence): deprecated in favor of new Parameter Sweep tools. To be removed in v3.0.0. New Beta Capabilities • Parameter Sweep Tool (idaes.core.util.parameter_sweep) o A new API for defining and performing parameter sweep studies on IDAES models has been developed • Diagnostics Tools (idaes.core.util.model_diagnostics) o New methods for identifying duplicate variables and constraints have been added to the diagnostics toolbox o New tools for detecting ill conditioning in Jacobians have been developed and are available in the model_diagnostics module. These provide alternatives to the existing DegeneracyHunter toolbox, and will eventually be merged with this capability, but initial working versions have been provided as beta capabilities for interested users o IpoptConvergenceAnalysis (replaces deprecated Convergence Analysis tool):  A new tool for performing convergence analysis studies that leverages the new Parameter Sweep tools has been developed. This tool allows users to define the input parameters to their model and sampling methods for these (leveraging Pysmo's sampling tools) and to then solve their model across the sampled domains and return a summary of the solver performance (IPOPT only) Improved Models • Thickener model (idaes.models.unit_models.solid_liquid.thickener) o Improved model to include predictive correlations for unit sizing based on settling velocity measurements (steady-state only) • Modular Property Packages o Added general support for calculating critical properties of mixtures using defined Equation of State modules. New API defined for Equation of State modules in order to define the necessary constraints for calculating critical properties (most EoS modules DO NOT support calculation of critical properties (yet)) o Added new methods to Cubic Equation of State module to support calculation of critical properties

DiagnosticsToolbox↗

Landscape rules predict optimal superhighways for the first peopling of Sahul

Archaeological data and demographic modelling suggest that the peopling of Sahul required substantial populations, occurred rapidly within a few thousand years and encompassed environments ranging from hyper-arid deserts to temperate uplands and tropical rainforests. How this migration occurred and how humans responded to the physical environments they encountered have, however, remained largely speculative. By constructing a high-resolution digital elevation model for Sahul and coupling it with fine-scale viewshed analysis of landscape prominence, least-cost pedestrian travel modelling and high-performance computing, here we create over 125 billion potential migratory pathways, whereby the most parsimonious routes traversed emerge. Our analysis revealed several major pathways—superhighways—transecting the continent, that we evaluated using archaeological data. These results suggest that the earliest Australian ancestors adopted a set of fundamental rules shaped by physiological capacity, attraction to visually prominent landscape features and freshwater distribution to maximize survival, even without previous experience of the landscapes they encountered.

54 ENVIRONMENTAL SCIENCES↗

Quantile regression-enriched event modeling framework for dropout analysis in high-temperature superconductor manufacturing

High-temperature superconductor (HTS) tapes have shown promising characteristics of high critical current, which are prerequisites for applications in high-field magnets. Due to the unstable growth conditions in the HTS manufacturing process, however, the frequent occurrences of dropouts in the critical current impede the consistent performance of HTS tapes. To manufacture HTS tapes with large scale, high yield, and uniform performance, it is essential to develop novel data analysis approaches for modeling the dropouts and identifying the related important process parameters. Conventional methods for modeling recurrent events, such as the point process, require the extraction of events from quality measurements. As the critical current is a continuous process, it may not comprehensively represent the drop patterns by transforming the time-series measurements into a set of events. Here, to solve this issue, we develop a novel quantile regression-enriched event modeling (QREM) framework that integrates the non-homogeneous Poisson process for modeling the occurrence of dropouts and the quantile regression for capturing the drop patterns. By incorporating the feature selection and regularization, the proposed framework identifies a set of significant process parameters that can potentially cause the dropouts of HTS tapes. The proposed method is tested on real HTS tapes produced using an advanced manufacturing process, successfully identifying important parameters that influence dropout events including the substrate temperature and voltage. The results demonstrate that the proposed QREM method outperforms the standard point process in predicting the occurrence of dropouts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗