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At least 577 records · Page 32

Predicting Local Material Thickness from Steady-State Ultrasonic Wavefield Measurements Using a Convolutional Neural Network

Acoustic steady-state excitation spatial spectroscopy (ASSESS) is a full-field, ultrasonic non-destructive evaluation (NDE) technique used to locate and characterize defects in plate-like structures. ASSESS generates a steady-state, single-tone ultrasonic excitation in a structure and a scanning laser Doppler Vibrometer (LDV) measures the resulting full-field surface velocity response. Traditional processing techniques for ASSESS data rely on wavenumber domain analysis. This paper presents the alternative use of a convolutional neural network (CNN), trained using simulated ASSESS data, to predict the local plate thickness at every pixel in the wavefield measurement directly. The defect detection accuracy of CNN-based thickness predictions are shown to improve for defects of greater size, and for defects with higher thickness reductions. The CNN demonstrates the ability to predict thickness accurately in regions where Lamb wave dispersion relations are complex or unknown, such as near the boundaries of a test specimen, so long as the CNN is trained on data that accounts for these regions. The CNN also shows generalizability to ASSESS experimental data, despite an entirely simulated training dataset.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

MOFSimplify, machine learning models with extracted stability data of three thousand metal–organic frameworks

Abstract We report a workflow and the output of a natural language processing (NLP)-based procedure to mine the extant metal–organic framework (MOF) literature describing structurally characterized MOFs and their solvent removal and thermal stabilities. We obtain over 2,000 solvent removal stability measures from text mining and 3,000 thermal decomposition temperatures from thermogravimetric analysis data. We assess the validity of our NLP methods and the accuracy of our extracted data by comparing to a hand-labeled subset. Machine learning (ML, i.e. artificial neural network) models trained on this data using graph- and pore-geometry-based representations enable prediction of stability on new MOFs with quantified uncertainty. Our web interface, MOFSimplify, provides users access to our curated data and enables them to harness that data for predictions on new MOFs. MOFSimplify also encourages community feedback on existing data and on ML model predictions for community-based active learning for improved MOF stability models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Selective Deposition and Fusion of AISI 316L: An Additive Manufacturing Process for Space Environments via Direct Ink Writing and Laser Processing

Unlocking the potential of additive manufacturing (AM) for space exploration hinges on overcoming key challenges, notably the ability to manufacture or repair parts on-site during exploration missions with consideration of quality, feedstock utilization, and challenges involved in microgravity environments. While there are multiple efforts to investigate the use of existing metal AM processes such as powder bed fusion (PBF), directed energy deposition (DED), and filament-based material extrusion, each process comes with a different set of challenges in space environments. Here, in this work, we introduce a new AM method that integrates the benefits of direct ink writing (DIW) to selectively deposit metallic pastes with laser-based processing to locally debind and subsequently melt and fuse metal powder, layer by layer, enabling the manufacturing of AISI 316L samples with densities exceeding 99.0%. The impact of process parameters on single-track dimensions, surface morphology, and porosity was characterized. The efficacy of laser debinding was assessed via secondary-ion mass spectrometry, permitting the carbon content to be estimated at 0.0152%, which is safely below the acceptable limit (0.03 wt%) for AISI 316L.

36 MATERIALS SCIENCE↗

Software-defined Networking for Energy Delivery Systems (SDN4EDS): An Architectural Blueprint (Final Report)

This is the initial version of a reference for suppliers and energy companies of all sizes to deploy networks based on software-defined networking technology (SDN) to improve reliability, reduce cyber security attack surface, and facilitate mitigation of adversarial behavior. It is a living document and will progress over the life cycle of the Software-Defined Networking for Energy Delivery Systems (SDN4EDS) project. Version 2 of this report provides information on the Red Team tabletop assessment performed against the initial reference architecture. Version 3 of this report updates the reference architecture with lessons learned from the Red Team tabletop assessment, as well as provides additional details for the use cases. It also provides information on the decision process that could be used by an organization when considering deploying SDN in their environment. The final version of this report consolidates all the interim reports generated by the project into a final report. It also draws from PNNL’s experience in deploying SDN to make recommendations on how SDN could be deployed in a utility environment, and provides rationale for those decisions allowing individual utilities to make risk-based and knowledge-based decisions on how to best deploy SDN in their own environment

97 MATHEMATICS AND COMPUTING↗

Machine learning for surrogate process models of bioproduction pathways

Technoeconomic analysis and life-cycle assessment are critical to guiding and prioritizing bench-scale experiments and to evaluating economic and environmental performance of biofuel or biochemical production processes at scale. Traditionally, commercial process simulation tools have been used to develop detailed models for these purposes. However, developing and running such models can be costly and computationally intensive, which limits the degree to which they can be shared and reproduced in the broader research community. This study evaluates the potential of an automated machine learning approach to develop surrogate models based on conventional process simulation models. The analysis focuses on several high-value biofuels and bioproducts for which pathways of production from biomass feedstocks have been well-established. The results demonstrate that surrogate models can be an accurate and effective tool for approximating the cost, mass and energy balance outputs of more complex process simulations at a fraction of the computational expense.

09 BIOMASS FUELS↗

Hydrogen Production Cost with Anion Exchange Membrane Electrolysis

Rigorous stakeholder-vetted techno-economic analysis was performed to assess the cost of hydrogen (H 2 ) produced using state-of-the-art Anion Exchange Membrane (AEM) electrolysis. Projected high-volume, untaxed and unsubsidized levelized cost of hydrogen (LCOH)1 range from 2020 $\$$1.78 to $\$$3.68/kg H 2 depending on technology year, process design, and electrolyzer project scale, assuming an electricity price of $\$$0.03/kWh and a capacity factor of 97%. The total installed capital cost for an AEM electrolysis plant was estimated from bottom-up stack and process plant cost models. The stack cost model accounts for manufacturing equipment, equipment maintenance, material, tooling, cycle time, yield, labor, utilities and general overhead. The process plant cost model accounts for purchased equipment, installation costs, site preparation, and general overhead costs. For this study, the AEM electrolysis plant is assumed to be a stick-built, greenfield project developed by an engineering, procurement, and construction (EPC) firm with electrolysis stacks purchased directly from an electrolysis stack manufacturer. The price of the electrolysis stacks is based on a bottom-up cost assessment with business markup for the electrolysis company fabricator. Methods from the Hydrogen Analysis (H2A) production model, a peer-reviewed national laboratory-developed discounted cash flow (DCF) model, were used to calculate the production LCOH in 2020 $\$$/kg H 2 . The baseline electricity price case ($\$$0.03/kWh) corresponds to average wholesale electricity prices currently possible in U.S. markets with plentiful wind. Similar low-cost electricity pricing is possible from solar Power Purchase Agreements (PPA) although these prices are typically limited by renewable energy capacity factors.

08 HYDROGEN↗

Assessment methods for determining small changes in hearing performance over time

Although the behavioral pure-tone threshold audiogram is considered the gold standard for quantifying hearing loss, assessment of speech understanding, especially in noise, is more relevant to quality of life but is only partly related to the audiogram. Metrics of speech understanding in noise are therefore an attractive target for assessing hearing over time. However, speech-in-noise assessments have more potential sources of variability than pure-tone threshold measures, making it a challenge to obtain results reliable enough to detect small changes in performance. Here, this review examines the benefits and limitations of speech-understanding metrics and their application to longitudinal hearing assessment, and identifies potential sources of variability, including learning effects, differences in item difficulty, and between- and within-individual variations in effort and motivation. We conclude by recommending the integration of non-speech auditory tests, which provide information about aspects of auditory health that have reduced variability and fewer central influences than speech tests, in parallel with the traditional audiogram and speech-based assessments.

60 APPLIED LIFE SCIENCES↗

Monitoring Based Commissioning: Step-by-Step Approach to Implementation in Chiller Plants

Chilled water systems consume a significant portion of the energy in manufacturing, and inefficient operation could significantly influence utility bills and the environmental footprint of a facility. One way to ensure long-term energy-efficient plant operation is to ensure that chilled water system equipment, such as chillers, cooling towers, and pumps, are running at their best. Periodic operational assessments help to meet efficiency objectives for cooling plants. However, occasional set point and operational changes resulting from short-term fluctuations cause the plant operation to deviate from optimal. These changes accumulate over time, and operational efficiency deteriorates. Significant energy efficiency improvement potential in chilled water systems can be achieved by operational changes alone. Recent developments in information technology and the industrial internet of things data processing ability have overcome traditional problems and given rise to a new paradigm: monitoring-based commissioning (MBCx). Commissioning platforms and fault detection and diagnostics capabilities have evolved over time and presented more sophisticated abilities to efficiently control process cooling plants. The typical architectures of the MBCx process and a detailed approach to implement the process for chilled water systems are presented. A case study highlighting the energy-and cost-savings potential of MBCx systems is also presented.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A Unified Framework to Reconcile Different Approaches of Modeling Transpiration Response to Water Stress: Plant Hydraulics, Supply Demand Balance, and Empirical Soil Water Stress Function

Plant responses to water stress is a major uncertainty to predicting terrestrial ecosystem sensitivity to drought. Different approaches have been developed to represent plant water stress. Empirical approaches (the empirical soil water stress (or Beta) function and the supply-demand balance scheme) have been widely used for many decades; more mechanistic based approaches, that is, plant hydraulic models (PHMs), were increasingly adopted in the past decade. However, the relationships between them—and their underlying connections to physical processes—are not sufficiently understood. This limited understanding hinders informed decisions on the necessary complexities needed for different applications, with empirical approaches being mechanistically insufficient, and PHMs often being too complex to constrain. Here we introduce a unified framework for modeling transpiration responses to water stress, within which we demonstrate that empirical approaches are special cases of the full PHM, when the plant hydraulic parameters satisfy certain conditions. We further evaluate their response differences and identify the associated physical processes. Finally, we propose a methodology for assessing the necessity of added complexities of the PHM under various climatic conditions and ecosystem types, with case studies in three typical ecosystems: a humid Midwestern cropland, a semi-arid evergreen needleleaf forest, and an arid grassland. Notably, Beta function overestimates transpiration when VPD is high due to its lack of constraints from hydraulic transport and is therefore insufficient in high VPD environments. With the unified framework, we envision researchers can better understand the mechanistic bases of and the relationships between different approaches and make more informed choices.

54 ENVIRONMENTAL SCIENCES↗

A Data-Driven Nonparametric Approach for Probabilistic Load-Margin Assessment Considering Wind Power Penetration

A modern power system is characterized by an increasing penetration of wind power, which results in large uncertainties in its states. These uncertainties must be quantified properly; otherwise, the system security may be threatened. Facing this challenge, here we propose a cost-effective, data-driven approach to assessing a power system's load margin probabilistically. Using actual wind data, a kernel density estimator is applied to infer the nonparametric wind speed distributions, which are further merged into the framework of a vine copula. The latter enables us to simulate complex multivariate and highly dependent model inputs with a variety of bivariate copulae that precisely represent the tail dependence in the correlated samples. Furthermore, to reduce the prohibitive computational time of traditional Monte-Carlo simulations that process a large amount of samples, we propose to use a nonparametric, Gaussian-process-emulator-based reduced-order model to replace the original complicated continuation power-flow model through a Bayesian-learning framework. To accelerate the convergence rate of this Bayesian algorithm, a truncated polynomial chaos surrogate, which serves as a highly efficient, parametric Bayesian prior, is developed. This emulator allows us to execute the time-consuming continuation power-flow solver at the sampled values with a negligible computational cost. Results of simulations that are performed on several test systems reveal the impressive performance of the proposed method in the probabilistic load-margin assessment.

17 WIND ENERGY↗

Maximizing energy efficiency in wastewater treatment plants: A data-driven approach for waste heat recovery and an economic analysis using Organic Rankine Cycle and thermal energy storage

Maximizing energy efficiency through waste heat recovery (WHR) processes is crucial for sustainable and ecofriendly operations across multiple industries, notably in wastewater treatment plants (WWTPs). This work proposes a comprehensive approach for assessing the WHR feasibility in WWTPs, structured in two main objectives. Firstly, an Artificial Neural Network (ANN) model is developed to accurately predict WHR based on operational data, including biogas temperature, biogas pressure, daily production in kWh, and WHR values in kWh th . The second objective focuses on economically evaluating the WHR feasibility based on the estimated WHR values obtained by the ANN model, and then realistically assessing the economic feasibility of integrating the Organic Rankine Cycle (ORC) and Seasonal Thermal Energy Storage (STES) systems. With an application to the As-Samra WWTP located in Jordan, the developed ANN model demonstrates promising results in the validation phase, with a root mean square error (RMSE) of 2206 kWh/day, a mean absolute error (MAE) of 1674 kWh/day, and an R-squared (R 2 ) value of 68%. On the other hand, the economic analysis reveals that an optimal ORC system of 412.14 kW e capacity yields a Net Present Value (NPV) of 2.09 million US dollars, a Levelized Cost of Energy (LCOE) of 0.0749 USD/kWh, a Payback Period (PBP) of 4.8 years, and annual revenues of 428 kUSD. This work also investigates the techno-economic feasibility of integrating ORC-STES. Results indicate that the LCOE and PBP are highly affected by the ORC's capital cost, and integrating STES increases the LCOE to 0.0824 USD/kWh, rendering its integration with ORC infeasible. In conclusion, this study aims to advance the understanding and application of WHR in WWTPs, paving the way for more efficient and sustainable practices in the field.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Electric-vehicle battery second-life and recycling pathways: How economics depend on chemistry, processing, and application

We assess the economics of repurposing and recycling electric vehicle (EV) batteries by estimating the maximum acquisition price repurposers and recyclers could pay for used EV packs across cathode chemistries, first-life conditions, second-life applications, and recycling processes. We develop a novel open-source process-based cost model of a UL-1974-certified repurposing facility and leverage battery degradation models to estimate the maximum acquisition price repurposers could pay for used EV batteries while producing second-life battery energy storage systems with life-adjusted costs equivalent to new systems. We compare these maximum price estimates to maximum prices for recyclers based on cost and revenue estimates from the EverBatt model. We find that repurposing is more economical than recycling for lithium iron phosphate (LFP) batteries, due to their relatively long life and low value materials; recycling is generally more economical than repurposing for lithium nickel cobalt aluminum oxide (NCA) batteries, due to their shorter life and higher value materials; and the economics for lithium nickel manganese cobalt oxide (NMC) batteries depend more heavily on first life retirement conditions and second life application intensity. These results suggest an overall strategy: reuse LFP, recycle NCA, and sort NMC into recycling or repurposing pathways based on state of health and second-life application.

25 ENERGY STORAGE↗

Integrating fine root diameter and watershed mapping to characterize rhizosphere hydrology

Root morphology and soil hydraulic characteristics were integrated using watershed distance mapping to show water distribution and uptake across the plant-soil interface. Poplar (Populus deltoides, P. trichocarpa), maize (Zea mays), juniper (Juniperus virginiana), grape (Vitis rotundifolia) and maple (Acer saccharum) seedlings were grown in sand, after which root diameter and soil water dynamics were assessed via sequential neutron radiography. Three local soil regions (root-soil interface or edge, rhizosphere, bulk soil) were classified based on both radial distance from the root surface and diameter of the nearest root, from which changes in water content and distribution were characterized using digital image processing. Water content dynamics across the rhizosphere showed two different species-independent processes: a consistently elevated water content at the root-soil edge interface which increased with root diameter, and hysteresis as the rhizosphere transitioned to bulk soil (~0.5 cm from the root), independent of root diameter. Water uptake per unit root surface area declined exponentially with root diameter, independent of species. Results highlight the species-independent hydrologic characteristics of the rhizosphere and the potential for evaluating them in a local spatially connected soil context. Avenues for improved integration of soil and root characteristics are discussed.

59 BASIC BIOLOGICAL SCIENCES↗

A data-driven perspective on the colours of metal–organic frameworks

Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is often used to assess the success of a synthesis. However, predicting the colour of a material based on its structure is challenging. In this work, we leverage subjective and categorical human assignments of colours to build a model that can predict the colour of compounds on a continuous scale. In the process of developing the model, we also uncover inadequacies in current reporting mechanisms. For example, we show that the majority of colour assignments are subject to perceptive spread that would not comply with common printing standards. To remedy this, we suggest and implement an alternative way of reporting colour—and chemical data in general. All data is captured in an objective, and standardised, form in an electronic lab notebook and subsequently automatically exported to a repository in open formats, from where it can be interactively explored by other researchers. We envision this to be key for a data-driven approach to chemical research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Molecular interactions in diffusion-controlled aldol condensation with mesoporous silica nanoparticles

The aldol reaction of p-nitrobenzaldehyde in amino-catalyzed mesoporous silica nanoparticles (MSN) has revealed varying catalytic activity with the size of the pores of MSN. The pore size dependence related to the reactivity indicates that the diffusion process is important. A detailed molecular-level analysis for understanding diffusion requires assessment of the noncovalent interactions of the molecular species involved in the aldol reaction with each other, with the solvent, and with key functional groups on the pore surface. Such an analysis is presented here based upon the effective fragment potential (EFP). The EFP method can calculate the intermolecular interactions, decomposed into Coulomb, polarization, dispersion, exchange-repulsion, and charge-transfer interactions. In this study, the potential energy surfaces corresponding to each intermolecular interaction are analyzed for homo- and hetero-dimers with various configurations. The monomers that compose dimers are five molecules such as p-nitrobenzaldehyde, acetone, n-hexane, propylamine, and silanol. The results illustrate that the dispersion interaction is crucial in most dimers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deployment of the HFIRCON transport and depletion tool for plutonium-238 production studies

Irradiation of {sup 237}Np-bearing targets in Oak Ridge National Laboratory's (ORNL) High Flux Isotope Reactor (HFIR) results in the efficient production of {sup 238}Pu, which, in the form of heat source PuO{sub 2}, is used as a reliable power source for deep-space and planetary NASA missions. A technology demonstration subproject was initiated at ORNL in 2011 to develop and implement the technology required to establish a {sup 238}Pu supply chain. A systematic progression of NpO{sub 2}/Al cermet (20 vol.% NpO{sub 2}) activities to date has successfully demonstrated target fabrication, irradiation, and chemical recovery processes. Recent program tasks have included the development of the HFIRCON transport and depletion tool for efficient reactor physics analyses and the evaluation of increased NpO{sub 2} loadings (i.e., beyond 20 vol.%) and NpN-based targets. This paper documents the deployment of the HFIRCON code to assess various Np concentrations in NpO{sub 2}- and NpN-based targets in HFIR's inner small vertical experiment facilities. Results indicate that {sup 238}Pu production and quality can be enhanced with increased Np loadings; however, target conversion rates are reduced. The results recorded in this paper, thermal and material balance evaluations, and testing requirement planning will be used to determine whether increased NpO{sub 2} loadings or NpN-based targets will be further considered. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Collaborative Proposal: Improving understanding of the internal structure and dynamics of deep convection using ARM observations and large eddy simulations

Recent observational and large eddy simulation (LES) modeling studies have nearly unanimously supported the view of deep cumulus convection being composed of a series of quasi-spherical bubbles of buoyant air, known as moist thermals. Despite the prevalence of moist thermals in deep convection, a comprehensive theory for the dynamics of these structures is lacking. Most current conceptual models for cumulus convection are based on canonical scaling theories for dry thermals or plumes; however, there is considerable evidence that the behavior of moist thermals differs markedly from these theories. Furthermore, the theoretical basis for most cumulus parameterizations originates from the plume conceptual model, and therefore these parameterizations are inconsistent with the real structure of moist convection. Motivated by the aforementioned knowledge gaps, this “end-to-end” research effort use theory, observations, numerical simulations, and direct improvements to the Zhang-McFarlane (ZM) convection scheme in the global climate Community Atmosphere Model (CAM) to address the following research questions: What key environmental parameters determine whether or not shallow convection will transition into deep convection, in the context of thermal-like updrafts? What factors regulate the size of thermals within cumulus updrafts? How does vertical wind shear influence thermal behavior, and as a consequence, vertical velocity and mass flux profiles and the shallow-to-deep convective transition? What are the critical processes that determine updraft vertical velocities and their connection to the vertical mass flux profile for thermal-like updrafts? Idealized LES modeling will be used in conjunction with theoretical models for the core properties of thermal-like updrafts to better understand key processes that regulate thermal ascent rates and entrainment properties. Thermal-tracking procedures will be used to characterize the behavior of thermals within the LES, and recently developed direct measures of entrainment and detrainment will be used to quantify entrainment/detrainment rates. Building from these results, we will analyze the structure of moist thermals from hemispheric range-height indicator scans taken during the Atmospheric Radiation Measurement Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign, and from “real case” LES of CACTI events. This combined modeling and observational analysis will provide essential validation for the existing body of research on moist thermal dynamics, which is based primarily on modeling studies. With the insight gained from the aforementioned activities, we will modify the Zhang-McFarlane convection scheme to improve its representation of updraft vertical velocity and entrainment rate profiles. These process-level changes will be tested in the Community Atmosphere Model to assess the impact on global climate simulations.

54 ENVIRONMENTAL SCIENCES↗

High-Octane Gasoline from Lignocellulosic Biomass via Syngas and Methanol/Dimethyl Ether Intermediates (2021 State of Technology)

The 2021 state of technology (SOT) assessment for the indirect liquefaction (IDL) of lignocellulosic biomass to high-octane gasoline (HOG) via methanol and dimethyl ether (DME) intermediates details the techno-economic analysis (TEA) results and technical progress of the pathway since the 2020 SOT report. A detailed process description and collection of underlying assumptions is given the 2015 design report. In 2021, research efforts rigorously quantified the selectivity of DME to aromatic compounds. As a result, the overall carbon selectivity to hydrocarbon products was updated based upon new findings. Additionally, research conducted over the past few years resulted in successful lower temperature regeneration of NREL's Cu/BEA catalyst with favorable implications on catalyst longevity. Discussions with an engineering firm resulted in an update to the excess air requirement for process combustors (including the char combustor, tar reformer combustor, and catalyst regenerator) in which excess air was reduced from 20% excess to 10%. The cumulative effect of the above efforts was used to calculate a minimum fuel selling price for the modeled pathway. Sensitivity cases examining federal carbon tax credits from CO 2 capture, product selectivity and yield, catalyst lifetime, and other key financial and process parameters were also considered in this assessment.

09 BIOMASS FUELS↗