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At least 1,405 records · Page 78

Toward a Multimodal-Deep Learning Retrieval System for Monitoring Nuclear Proliferation Activities

As the amount of available data increases, the human ability to locate, process, and analyze it is strained and eventually overwhelmed. To address this challenge for nonproliferation analysts, the authors have been creating a large-scale multimodal retrieval system to help analysts triage and search open source science, technology, and news data for indicators of nuclear proliferation capabilities and activities. The system relies on a set of deep neural networks (DNNs) trained to evaluate conceptual similarities across data modalities, such as text, image, and video. These DNNs can be used to search and prioritize data, according to a nuclear fuel cycle (NFC) process template, that are conceptually closest to the seed query items regardless of data modality. The DNNs have been trained to map conceptually related words, sentences, and images to nearby points in a multimodal feature space, enabling intra- and intermodal retrieval via nearest-neighbor calculations to seed query points. The authors evaluate the system’s ability to retrieve NFC-related data that have been purposely hidden in collections of unrelated background data. They demonstrate quantitative and qualitative results for text-to-image, image-to-image, and image-to-video retrievals. This paper discusses data challenges confronting nonproliferation analysts, describes the DNNs designed to retrieve multimodal data that are proximal in the semantic space, and demonstrates their effectiveness by applying the DNNs to nonproliferation-specific multimodal data sets.

97 MATHEMATICS AND COMPUTING↗

Mapping SIEM Vulnerabilities in STIG

SIEM (Security Information and Event Management) tools monitor network traffic and allow users to quickly detect problems in their networks. Because of the valuable information processed by SIEM tools, it is important to understand their vulnerabilities. STIG (Structured Threat Intelligence Graph) is an application created at INL used to visualize data related to cyber threats. Using STIG can allow users to understand vulnerabilities related to their SIEM products and how to protect their systems.

99 GENERAL AND MISCELLANEOUS↗

Revealing the structure of light pseudoscalar mesons at the electron–ion collider

The questions of how the bulk of the Universe's visible mass emerges and how it is manifest in the existence and properties of hadrons are profound, and probe the heart of strongly interacting matter. Paradoxically, the lightest pseudoscalar mesons appear to be key to a further understanding of the emergent mass and structure mechanisms. These mesons, namely, the pion and kaon, are the Nambu-Goldstone boson modes of quantum chromodynamics (QCD). Unravelling their partonic structure and the interplay between emergent and Higgs-boson mass mechanisms is a common goal of three interdependent approaches - continuum QCD phenomenology, lattice-regularised QCD, and the global analysis of parton distributions - linked to experimental measurements of hadron structure. Experimentally, the anticipated electron-ion collider will enable a revolution in our ability to study pion and kaon structures, accessed by scattering from the 'meson cloud' of the proton through the Sullivan process. With the goal of enabling a suite of measurements that can address these questions, we examine key reactions that identify the critical detector-system requirements needed to map tagged pion and kaon cross-sections over a wide range of kinematics. The excellent prospects for extracting pion structural, functional, and form-factor data are outlined, and similar prospects for kaon structures are discussed in the context of a worldwide programme. Finally, the successful completion of the programme outlined herein will deliver deep, far-reaching insights into the emergence of pions and kaons, their properties, and their role as QCD's Goldstone boson modes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Photoinduced surface voltage mapping study for large perovskite single crystals

Using a series of illumination sources, including white light (tungsten-halogen lamp), 445-nm, 532-nm, 635-nm, and 730-nm lasers, the surface photovoltage (SPV) images were mapped for centimeter-sized CH{sub 3}NH{sub 3}PbX{sub 3} (X = Cl, Br, I) perovskite single crystals using Kelvin probe force microscopy. The significant SPV signals were observed to be wavelength-dependent. We attribute the appreciable SPV to the built-in electric field in the space charge region. This study shines light into the understanding of photoinduced charge generation and separation processes at nanoscale to help advance the development of perovskite solar cells, optoelectronics, laser, photodetector, and light-emitting diode (LED).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Accelerating phase field simulations through a hybrid adaptive Fourier neural operator with U-net backbone

Prolonged contact between a corrosive liquid and metal alloys can cause progressive dealloying. For one such process as liquid-metal dealloying (LMD), phase field models have been developed to understand the mechanisms leading to complex morphologies. However, the LMD governing equations in these models often involve coupled non-linear partial differential equations (PDE), which are challenging to solve numerically. In particular, numerical stiffness in the PDEs requires an extremely refined time step size (on the order of 10 -12 s or smaller). This computational bottleneck is especially problematic when running LMD simulation until a late time horizon is required. This motivates the development of surrogate models capable of leaping forward in time, by skipping several consecutive time steps at-once. In this paper, we propose a U-shaped adaptive Fourier neural operator (U-AFNO), a machine learning (ML) based model inspired by recent advances in neural operator learning. U-AFNO employs U-Nets for extracting and reconstructing local features within the physical fields, and passes the latent space through a vision transformer (ViT) implemented in the Fourier space (AFNO). We use U-AFNOs to learn the dynamics of mapping the field at a current time step into a later time step. We also identify global quantities of interest (QoI) describing the corrosion process (e.g., the deformation of the liquid-metal interface, lost metal, etc.) and show that our proposed U-AFNO model is able to accurately predict the field dynamics, in spite of the chaotic nature of LMD. Most notably, our model reproduces the key microstructure statistics and QoIs with a level of accuracy on par with the high-fidelity numerical solver, while achieving a significant 11, 200 × speed-up on a high-resolution grid when comparing the computational expense per time step. Finally, we also investigate the opportunity of using hybrid simulations, in which we alternate forward leaps in time using the U-AFNO with high-fidelity time stepping. We demonstrate that while advantageous for some surrogate model design choices, our proposed U-AFNO model in fully auto-regressive settings consistently outperforms hybrid schemes.

36 MATERIALS SCIENCE↗

Geomorphic mapping and permafrost occurrence on the Koyukuk River floodplain near Huslia, Alaska

Permafrost occurrence measured in-situ and geomorphic maps drawn by hand using high-resolution satellite imagery for the Koyukuk River floodplain near Huslia, Alaska. The dataset was collected to characterize permafrost extent and rates of formation and degradation due to river processes and climate change. Permafrost occurrence and thickness of the active layer was measured using a 1 or 2 m long permafrost probe or through direct observation (coring, digging trench, exposed ice). Measurements were from June 27 - July 8, 2018 and September 26 - October 1, 2022 and are saved as a csv file. Geomorphic maps delineate floodplain landforms, the relative age of floodplain deposits, and prior paths of the river produced by connecting oxbow lakes. Maps are saved as georeferenced shapefiles that can be imported into QGIS or ArcGIS software.

54 ENVIRONMENTAL SCIENCES↗

OPTIMIZING CENTRIFUGAL BARREL POLISHING FOR MIRROR FINISH SRF CAVITY AND RF TESTS AT JEFFERSON LAB

We performed Centrifugal Barrel Polishing (CBP) on a 1.3 GHz fine grain TESLA single cell cavity and 1.5 GHz fine grain CEBAF high gradient superconducting radio frequency (SRF) single cell cavity following a modified recipe originally developed at Fermi National Accelerator Lab (FNAL). We were able to obtain a mirror like surface similar to that obtained at FNAL, while reducing the number of CBP steps and total processing time. This paper will discuss the change in surface and subsequent cavity performance post CBP, after a 800 C bake (no pre-bake chemistry) and minimal controlled electro-polishing (10 micron). In addition to Q vs. E{sub ACC} thermometry mapping with preheating characteristics and optical inspection of the cavity after CBP will also be shown.

43 PARTICLE ACCELERATORS↗

Conversion Reaction Mechanisms in Lithium Ion Batteries: Study of the Binary Metal Fluoride Electrodes

Materials that undergo a conversion reaction with lithium (e.g., metal fluorides MF{sub 2}: M = Fe, Cu, ...) often accommodate more than one Li atom per transition-metal cation, and are promising candidates for high-capacity cathodes for lithium ion batteries. However, little is known about the mechanisms involved in the conversion process, the origins of the large polarization during electrochemical cycling, and why some materials are reversible (e.g., FeF{sub 2}) while others are not (e.g., CuF{sub 2}). In this study, we investigated the conversion reaction of binary metal fluorides, FeF{sub 2} and CuF{sub 2}, using a series of local and bulk probes to better understand the mechanisms underlying their contrasting electrochemical behavior. X-ray pair-distribution-function and magnetization measurements were used to determine changes in short-range ordering, particle size and microstructure, while high-resolution transmission electron microscopy (TEM) and electron energy-loss spectroscopy (EELS) were used to measure the atomic-level structure of individual particles and map the phase distribution in the initial and fully lithiated electrodes. Both FeF{sub 2} and CuF{sub 2} react with lithium via a direct conversion process with no intercalation step, but there are differences in the conversion process and final phase distribution. During the reaction of Li{sup +} with FeF{sub 2}, small metallic iron nanoparticles (<5 nm in diameter) nucleate in close proximity to the converted LiF phase, as a result of the low diffusivity of iron. The iron nanoparticles are interconnected and form a bicontinuous network, which provides a pathway for local electron transport through the insulating LiF phase. In addition, the massive interface formed between nanoscale solid phases provides a pathway for ionic transport during the conversion process. These results offer the first experimental evidence explaining the origins of the high lithium reversibility in FeF{sub 2}. In contrast to FeF{sub 2}, no continuous Cu network was observed in the lithiated CuF{sub 2}; rather, the converted Cu segregates to large particles (5-12 nm in diameter) during the first discharge, which may be partially responsible for the lack of reversibility in the CuF{sub 2} electrode.

Wang, Feng↗

The Arabidopsis CstF64-Like RSR1/ESP1 Protein Participates in Glucose Signaling and Flowering Time Control

Mechanisms for sensing and regulating metabolic processes at the cellular level are critical for the general physiology and development of living organisms. In higher plants, sugar signaling is crucial for adequate regulation of carbon and energy metabolism and affects virtually every aspect of development. Although many genes are regulated by sugar levels, little is known on how sugar levels are measured by plants. Several components of the sugar signaling network have been unraveled and demonstrated to have extensive overlap with hormone signaling networks. Here we describe the reduced sugar response1-1 (rsr1-1) mutant as a new early flowering mutant that displays decreased sensitivity to abscisic acid. Both hexokinase1 (HXK1)-dependent and glucose phosphorylation-independent signaling is reduced in rsr1-1. Map-based identification of the affected locus demonstrated that rsr1- 1 carries a premature stop codon in the gene for a CstF64-like putative RNA processing factor, ESP1, which is involved in mRNA 3 -end formation. The identification of RSR1/ESP1 as a nuclear protein with a potential threonine phosphorylation site may explain the impact of protein phosphorylation cascades on sugar-dependent signal transduction. Additionally, RSR1/ESP1 may be a crucial factor in linking sugar signaling to the control of flowering time.

3-O-methylglucose↗

PDC IC Weld Failure Evaluation and Resolution

During final preparations for start of the PDCF Inner Can (IC) qualification effort, welding was performed on an automated weld system known as the PICN. During the initial weld, using a pedigree canister and plug, a weld defect was observed. The defect resulted in a hole in the sidewall of the canister, and it was observed that the plug sidewall had not been consumed. This was a new type of failure not seen during development and production of legacy Bagless Transfer Cans (FB-Line/Hanford). Therefore, a team was assembled to determine the root cause and to determine if the process could be improved. After several brain storming sessions (MS and T, R and D Engineering, PDC Project), an evaluation matrix was established to direct this effort. The matrix identified numerous activities that could be taken and then prioritized those activities. This effort was limited by both time and resources (the number of canisters and plugs available for testing was limited). A discovery process was initiated to evaluate the Vendor's IC fabrication process relative to legacy processes. There were no significant findings, however, some information regarding forging/anneal processes could not be obtained. Evaluations were conducted to compare mechanical properties of the PDC canisters relative to the legacy canisters. Some differences were identified, but mechanical properties were determined to be consistent with legacy materials. A number of process changes were also evaluated. A heat treatment procedure was established that could reduce the magnetic characteristics to levels similar to the legacy materials. An in-situ arc annealing process was developed that resulted in improved weld characteristics for test articles. Also several tack welds configurations were addressed, it was found that increasing the number of tack welds (and changing the sequence) resulted in decreased can to plug gaps and a more stable weld for test articles. Incorporating all of the process improvements for the actual can welding process, however, did not result in an improved weld geometry. Several possibilities for the lack of positive response exist, some of which are that (1) an insufficient number of test articles were welded under prototypic conditions, (2) the process was not optimized so that significant improvements were observable over the "noise", and (3) the in-situ arc anneal closed the gap down too much so the can was unable to exhaust pressure ahead of the weld. Several operational and mechanical improvements were identified. The weld clamps were changed to a design consistent with those used in the legacy operations. A helium puff operation was eliminated; it is believed that this operation was the cause of the original weld defect. Also, timing of plug mast movement was found to correspond with weld irregularities. The timing of the movement was changed to occur during weld head travel between tacks. In the end a three sequential tack weld process followed by a pulse weld at the same current and travel speed as was used for the legacy processes was suggested for use during the IC qualification effort. Relative to legacy welds, the PDC IC weld demonstrates greater fluctuation in the region of the weld located between tack welds. However, canister weld response (canister to canister) is consistent and with the aid of the optical mapping system (for targeting the cut position) is considered adequate. DR measurements and METs show the PDC IC welds to have sufficient ligament length to ensure adequate canister pressure/impact capacity and to ensure adequate stub function. The PDC welding process has not been optimized as a result of this effort. Differences remain between the legacy BTC welds and the PDC IC weld, but these differences are not sufficient to prevent resumption of the current PDC IC qualification effort. During the PDC IC qualification effort, a total of 17 cans will be welded and a variety of tests/inspections will be performed. The extensive data collected during that qualification effort should be of a sufficient population to determine if additional weld process optimization is necessary prior to production release.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Interpreting the spatial distribution of soil properties with a physically-based distributed hydrological model

Digital soil maps are commonly data-driven as the development of physically-based models for soil mapping is difficult due to the complexity of soils. However, physically-based hydrologic models have been successful in simulating water dynamics. Since water movement is a major driver of pedogenesis, the physical rules that govern water movement might help explain and predict the spatial variation of soil properties. Here, we demonstrate the novel use of a physically-based, distributed hydrologic model to inform the spatial distribution of soil properties. The Distributed Hydrology Soil Vegetation Model (DHSVM) was utilized to simulate soil moisture content (SM) and water table depth (WTD) in two hillslope catchments under pasture and forest management wherein hydrologic model outputs were then compared with soil properties measured in situ. SM sensors and wells were installed in both catchments to validate simulations of soil water movement via Nash-Sutcliffe Efficiency (E). In-situ observations were made at 87 sites within both catchments to study the connection between simulated water movement (SM and WTD) and observed soil properties, namely the depth and thickness of the argillic (Bt), fragic (Btx), and C horizons, and the depth of redoximorphic features. The simulated time series of SM and WTD were also clustered per season using Dynamic Time Warping (DTW), which identified similarity among time series at varying timescales. Model validation suggested that simulations of surficial SM (0–20 cm) were reasonable (E = 0.45), however, simulated subsurface SM (45–60 cm) and WTD were not sufficiently accurate. The thickness of Btx horizons were spatially grouped into different populations by SM clusters from every season except spring. For the other properties, only SM dynamics of specific seasons grouped into significantly different populations, suggesting that the explanatory power of simulated water movement varies seasonally and was greater during winter. Here, we show clusters of simulated SM separated soil properties into statistically different populations, showing that hydrologic models could inform areas that followed different water dynamics related to pedogenic trajectories and related biogeochemical processes not necessarily simulated by the model. As such, physically-based modeling of water dynamics can, therefore, inform and advance digital soil mapping by linking water movement patterns stemming from hydrologic model outputs to spatial patterns of soil properties and pedogenesis.

54 ENVIRONMENTAL SCIENCES↗

BEYONDPLANCK X. Planck Low Frequency Instrument frequency maps with sample-based error propagation

We present Planck Low Frequency Instrument (LFI) frequency sky maps derived within the BEYONDPLANCK framework. This framework draws samples from a global posterior distribution that includes instrumental, astrophysical, and cosmological parameters, and the main product is an entire ensemble of frequency sky map samples, each of which corresponds to one possible realization of the various modeled instrumental systematic corrections, including correlated noise, time-variable gain, as well as far sidelobe and bandpass corrections. This ensemble allows for computationally convenient end-to-end propagation of low-level instrumental uncertainties into higher-level science products, including astrophysical component maps, angular power spectra, and cosmological parameters. We show that the two dominant sources of LFI instrumental systematic uncertainties are correlated noise and gain fluctuations, and the products presented here support – for the first time – full Bayesian error propagation for these effects at full angular resolution. We compared our posterior mean maps with traditional frequency maps delivered by the Planck Collaboration, and find generally good agreement. The most important quality improvement is due to significantly lower calibration uncertainties in the new processing, as we find a fractional absolute calibration uncertainty at 70 GHz of Δg 0 /g 0 = 5 x 10 -5 , which is nominally 40 times smaller than that reported by Planck 2018. However, we also note that the original Planck 2018 estimate has a nontrivial statistical interpretation, and this further illustrates the advantage of the new framework in terms of producing self-consistent and well-defined error estimates of all involved quantities without the need of ad hoc uncertainty contributions. We describe how low-resolution data products, including dense pixel-pixel covariance matrices, may be produced from the posterior samples directly, without the need for computationally expensive analytic calculations or simulations. We conclude that posterior-based frequency map sampling provides unique capabilities in terms of low-level systematics modeling and error propagation, and may play an important role for future Cosmic Microwave Background (CMB) B-mode experiments aiming at nanokelvin precision.

79 ASTRONOMY AND ASTROPHYSICS↗

Accounting for Training Data Error in Machine Learning Applied to Earth Observations

Remote sensing, or Earth Observation (EO), is increasingly used to understand Earth system dynamics and create continuous and categorical maps of biophysical properties and land cover, especially based on recent advances in machine learning (ML). ML models typically require large, spatially explicit training datasets to make accurate predictions. Training data (TD) are typically generated by digitizing polygons on high spatial-resolution imagery, by collecting in situ data, or by using pre-existing datasets. TD are often assumed to accurately represent the truth, but in practice almost always have error, stemming from (1) sample design, and (2) sample collection errors. The latter is particularly relevant for image-interpreted TD, an increasingly commonly used method due to its practicality and the increasing training sample size requirements of modern ML algorithms. TD errors can cause substantial errors in the maps created using ML algorithms, which may impact map use and interpretation. Despite these potential errors and their real-world consequences for map-based decisions, TD error is often not accounted for or reported in EO research. Here we review the current practices for collecting and handling TD. We identify the sources of TD error, and illustrate their impacts using several case studies representing different EO applications (infrastructure mapping, global surface flux estimates, and agricultural monitoring), and provide guidelines for minimizing and accounting for TD errors. To harmonize terminology, we distinguish TD from three other classes of data that should be used to create and assess ML models: training reference data, used to assess the quality of TD during data generation; validation data, used to iteratively improve models; and map reference data, used only for final accuracy assessment. We focus primarily on TD, but our advice is generally applicable to all four classes, and we ground our review in established best practices for map accuracy assessment literature. EO researchers should start by determining the tolerable levels of map error and appropriate error metrics. Next, TD error should be minimized during sample design by choosing a representative spatio-temporal collection strategy, by using spatially and temporally relevant imagery and ancillary data sources during TD creation, and by selecting a set of legend definitions supported by the data. Furthermore, TD error can be minimized during the collection of individual samples by using consensus-based collection strategies, by directly comparing interpreted training observations against expert-generated training reference data to derive TD error metrics, and by providing image interpreters with thorough application-specific training. We strongly advise that TD error is incorporated in model outputs, either directly in bias and variance estimates or, at a minimum, by documenting the sources and implications of error. TD should be fully documented and made available via an open TD repository, allowing others to replicate and assess its use. To guide researchers in this process, we propose three tiers of TD error accounting standards. Finally, we advise researchers to clearly communicate the magnitude and impacts of TD error on map outputs, with specific consideration given to the likely map audience.

58 GEOSCIENCES↗

Effect of process parameters on hardness, temperature profile and solidification of different layers processed by direct metal laser sintering (DMLS)

In DMLS process objects are fabricated layer by layer from powdered material by melting induced by a controlled laser beam. Metallic powder melts and solidifies to form a single layer. Solidification map during layer formation is an important route to characterize micro-structure and grain morphology of sintered layer. Generally, solidification leads to columnar, equiaxed or mixture of these two types grain morphology depending on solidification rate and thermal gradient. Eutectic or dendritic structure can be formed in fully equiaxed zone. This dendritic growth has a large effect on material properties. Smaller dendrites generally increase ductility of the layer. Thus, materials can be designed by creating desired grain morphology in certain regions using DMLS process. To accomplish this, hardness, temperature distribution, thermal gradient and solidification cooling rate in processed layers will be studied under change of process variables by using finite element analysis, with specific application to Ti-6Al-4V.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Local prediction of Laser Powder Bed Fusion porosity by short-wave infrared imaging thermal feature porosity probability maps

We report that local thermal history can significantly vary in parts during metal Additive Manufacturing (AM), leading to local defects. However, the sequential layer-by-layer nature of AM facilitates in-situ part voxelmetric observations that can be used to detect and correct these defects for part qualification and quality control. The challenge is to relate this local radiometric data with local defect information to estimate process error likelihood in future builds. This paper uses a Short-Wave Infrared (SWIR) camera to record the temperature history for parts manufactured with Laser Powder Bed Fusion (LPBF) processes. The porosity from a cylindrical specimen is measured by ex-situ micro-computed tomography (μCT). Specimen data from the SWIR camera, combined with the μCT data, are used to generate thermal feature-based porosity probability maps. The porosity predictions made by various SWIR thermal feature-porosity probability maps of a specimen with a complex geometry are scored against the true porosity obtained via μCT. The receiver operating characteristic curves constructed from the predictions for the complex sample demonstrate the porosity probability mapping methodology’s potential for in-situ based porosity detection.

36 MATERIALS SCIENCE↗

Ultra Efficient Light Duty Powertrain with Gasoline Low Temperature Combustion (Final Report)

This document details the work completed during Project DE-EE0006839 ‘Ultra Efficient Light Duty Powertrain with Gasoline Low Temperature Combustion’. All tasks from the project’s Statement of Project Objectives are discussed. Final demonstration data is also presented and discussed. Further project details can be found in the Quarterly Technicial Reports that were submitted during the course of the project and are stored on the EERE Project Management Center Website. The goal of this project was to develop, implement and demonstrate a low temperature combustion approach called Gasoline Direct Injection Compression Ignition (GDCI) that provides high thermal efficiency with low NOx and PM emissions. The project target was to demonstrate a 35% fuel economy improvement over the baseline vehicle while meeting Tier 3 emissions levels. At the start of this project, GDCI was a moderately mature combustion technology, due in large part to advances made during a Delphi Technologies program funded through an earlier Department of Energy Advanced Technology Powertrains (ATP) opportunity; under that earlier contract, DE-EE0003258, Delphi Technologies assembled a team with complementary industrial and academic experience, and led this team to advance the technology from the original fundamental work to the state of art embodied by a first-generation (Gen 1) multi-cylinder GDCI engine. Key activities during that project centered on engine and combustion chamber design, and development of fuel injection equipment, valvetrain and advanced controls. Performance results with the Gen 1 engine in a development vehicle demonstrated that GDCI had the capability to operate using Low Temperature Combustion (LTC) over a broad speed-load range. Based on benchmarking work, efficiency for the Gen 1 GDCI engine compared favorably overall to production light-duty diesel engines. The second DOE funded project, DE-EE0006839, focused on a number of technical risks and issues that were left to be resolved for GDCI to become a production-viable technology. These risks were:GDCI combustion system refinement to achieve near-ideal air/fuel mixture preparation for high efficiency and low HC and CO emissions; Transient control development for low temperature combustion with high EGR levels during real-world transient driving maneuvers and over a broader range of ambient conditions; Aftertreatment system design that is effective in dealing with the low-temperature challenges of a highly efficient engine. The project was executed in two phases. Phase 1 leveraged the development vehicle from the Advanced Technologies Powertrain 1 (ATP1) project, DE-EE0003258. That vehicle was used as an initial test bed in the development of a high performance low temperature exhaust aftertreatment system. The vehicle was also used to develop calibration refinements for improved exhaust emissions and fuel efficiency. Samples of a new GDCI development level engine, called Gen2 GDCI (and developed outside of the first DOE funded project), were also used during Phase 1 to develop refined controller hardware and control algorithms, as well as improved sensors and actuators. The Gen2 engine was then retrofitted into the development vehicle from the ATP1 project and used for controls refinement and calibration of GDCI to achieve improved cold start, drivability and robustness to real world environments and fuel variations. During Phase 2 of the project, Gen3 versions of the GDCI engine were designed and built specifically for this project based on experience from the earlier engines. These engines were designed to be production-like in construction and, when combined with refined control systems and project specific low temperature exhaust aftertreatment, were intended to support the goal of meeting Tier 3 emissions levels at a vehicle level. Though great progress had been made advancing the GDCI combustion process, and despite extensive presentations of our work on the technology at various conferences and in direct meetings with automotive companies, none of the US domestic automotive OEMs had shown an interest in adopting this combustion process as part of their technology planning as the project approached the Go/No-Go point at the end of Budget Period 3. As a result of this low-level of interest both the US Department of Energy and Delphi Technologies received in this technology from domestic auto manufactures, Delphi Technologies elected a ‘No-Go’ status for the gate between Budget Period 3 and Budget Period 4 which terminated the project without spending any Budget Period 4 funds. The project team concluded that the dynamometer mapping of the most recent level of hardware, combined with the vehicle level simulation by Argonne National Laboratory, was sufficient to document the capabilities and potential of the combustion process without spending the time and money to do the controls development and full calibration necessary for a demonstration vehicle.

33 ADVANCED PROPULSION SYSTEMS↗

Spatial Mapping of Valence Excited-State Landscapes Using Time-Resolved Shake-Down Spectroscopy

Time-resolved X-ray photoelectron spectroscopy (XPS) is used to track the photodissociation dynamics of 2-iodothiophene following 262 nm excitation. The transient XPS features include both direct ionization of the initially populated excited states and pronounced satellite peaks arising from shake-down processes. While the direct ionization signals exhibit only minimal energy shifts during C−I bond cleavage, the shake-down transitions undergo a substantial, 5 eV, shift over the reaction coordinate. By correlating these shifts with simulated C−I bond lengths, a direct structural mapping is established that reveals the exceptional sensitivity of shake-down channels to molecular geometry. These results demonstrate that shake-down transitions provide a new and powerful probe of ultrafast structural dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Generating Emissions Inventory for Carbon Capture and Storage Analysis for Carbon-Intensive Industrial Sectors

Decarbonizing the industrial sector is critical to achieve carbon dioxide (CO2) emissions reductions goals of the Biden Administration. Currently available decarbonization options include electrification, fuel switching to zero carbon fuels like green hydrogen (H2) and carbon capture and storage (CCS). Application of post-combustion carbon capture (PCCC) technology in the power sector, as well as research at the U.S. Department of Energy's Fossil Energy and Carbon Management (FECM) Office has shown that its application in the industrial sector could have co-benefits in the form of emissions reductions of non-CO2 regulated pollutants. For example, solvent based PCCC systems require pre-conditioning of flue gas to remove sulfur and particulate matter (PM) upstream of the CO2 absorber. However, there is a lack of understanding about the type of non-CO2 pollutants which can be captured and the amount of reduction possible. PCCC application differs across industrial sectors as it depends on the availability of decarbonization options, characteristics of industrial processes and the amount and composition of pollutant flows. Certain facilities can also have multiple effluent flows with or without a CO2 stream. As such, understanding industrial processes and their effluent flows in detail is required to quantify the co-benefits opportunities presented by PCCC. Considering this requirement, the goal of this analysis is to develop a high-resolution inventory of effluent flows from facilities of 8 industrial sectors in the U.S. These industrial sectors - ethanol, ammonia, cement, steel, natural gas processing, hydrogen, petroleum refining and wood and pulp products - have carbon-intensive effluent flows, and thus are prime candidates for PCCC applications. In this study, we map the composition of pollutant flow from flue stacks across the identified facilities. Using data available in three Environmental Protection Agency (EPA) databases - the Green House Gas Reporting Program (GHGRP), the National Emissions Inventory (NEI) and the Toxic Release Inventory (TRI), we create a combined inventory which lists the type, amount, and concentration of pollutant flows. Using total weight of the pollutant flow back calculated from observed data for CO2 concentrations in flue gas for individual sectors, we calculate the concentration of each pollutant in the flue gas stream. Thus, the resultant emissions inventory includes the following details for each facility in the sector: facility-level and if possible, process-level pollutant flows, concentrations of pollutants in the flue gas, and geographical coordinates of the facilities. A detailed statistical analysis and summary allows us to search for erroneous data and remove them from the final inventory. The generation of the inventory is achieved using a python-based framework which can recreate this inventory for other industrial sectors as well as using newer releases of emission inventories from EPA. The statistical analysis performed on the inventory is also calibrated and automated to identify outliers efficiently.

air pollutants↗