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DOE OSTI2024

Hund’s coupling mediated multi-channel quantum phase transition of a single magnetic impurity in Fe(Se, Te)

Understanding the interplay between individual magnetic impurities and superconductivity is crucial for bottom-up construction of novel phases of matter. Sub-gap bound states that are used in this endeavor are typically considered as independent entities that each result from the exchange scattering between the respective impurity orbitals and electrons of the superconducting condensate. Here we present experimental evidence of individual multi-spin impurities where the sub-gap states are not independent. Specifically, we find that by tuning the energy of the state closest to zero through zero, all other sub-gap states change particle-hole asymmetry as well. We show that this can be understood by including Hund’s coupling, which favors high-spin configurations, into a multi-orbital Anderson model. Unlike for the case of independent spins, the transition we observe signals the simultaneous departure of more than one quasiparticle from the impurity, while the parity of the ground state may remain unchanged. Our results show that Hund’s coupling is not only crucial in generating high-spin impurities, but also to understand the transition between two distinct ground states, and should therefore be taken into account for e.g. impurity-based band-structure engineering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

SAM™ (System Advisor Model™) [SWR-16-02, SWR-10-13]

See the SAM™ website to build a desktop version of the National Laboratory of the Rockies' (NLR's) System Advisor Model™ (SAM). https://sam.nlr.gov/ The System Advisor Model™ (SAM™) is a free techno-economic software model that facilitates decision-making for people in the renewable energy industry: -Project managers and engineers -Policy analysts -Technology developers -Researchers SAM can model many types of renewable energy systems: -Photovoltaic systems, from small residential rooftop to large utility-scale systems -Battery storage with Lithium ion, lead acid, or flow batteries for front-of-meter or behind-the-meter applications -Concentrating Solar Power systems for electric power generation, including parabolic trough, power tower, and linear Fresnel -Industrial process heat from parabolic trough and linear Fresnel systems -Wind power, from individual turbines to large wind farms -Marine energy wave and tidal systems -Solar water heating -Fuel cells -Geothermal power generation -Biomass combustion for power generation -High concentration photovoltaic systems SAM's financial models are for the following types of projects: -Residential and commercial projects where the renewable energy system is on the customer side of the electric utility meter (behind the meter), and power from the system is used to reduce the customer's electricity bill. -Power purchase agreement (PPA) projects where the system is connected to the grid at an interconnection point, and the project earns revenue through power sales. The project may be owned and operated by a single owner or by a partnership involving a flip or leaseback arrangement. -Third party ownership where the system is installed on the customer's (host) property and owned by a separate entity (developer), and the host is compensated for power generated by the system through either a PPA or lease agreement. For a more detailed description of SAM, see Blair et al. (2018), System Advisor Model (SAM) General Description (Version 2017.9.5), NREL/TP-6A20-70414. https://www.nrel.gov/docs/fy18osti/70414.pdf

Ryberg, David↗

DOE OSTI2023

HarDWR - Raw Water Rights Records

For a detailed description of the database of which this record is only one part, please see the HarDWR meta-record. In order to hold a water right in the western United States, an entity, (e.g., an individual, corporation, municipality, sovereign government, or non-profit) must register a physical document with the state's water regulatory agency. State water agencies each maintain their own database containing all registered water right documents within the state, along with relevant metadata such as the point of diversion and place of use of the water. All western U.S. states have digitized their individual water rights databases, along with the geospatial data describing the spatial units where water rights are managed. Each state maintains and provides their own water rights data in accordance with individual state regulations and standards. We collected water rights databases from 11 western United States states either by downloading them from publicly accessible web portals, or by contacting state water management representatives; detailed descriptions of where and when the data was collected is provided in the README.txt, as well as Lisk et al.(in review). This collection of data are those raw water rights. Each state formats their data differently, meaning that file types, field availability, and names vary from state to state. Note, the data provided here reflects the state of the water rights databases at the time we collected the data; updates have likely occurred in many states. Some pieces of information are common among all states. These are: priority date, volume or flow of water allowed by the right, stated water use of the right, and some means of identifying the geography and source of the water pertaining to the right - typically the coordinates of the Point of Diversion (PoD) of a waterbody or well. Arizona regulates water in a different way than the other 10 states. Outside of some relatively small critical agricultural areas called Active Management Areas (AMAs), Arizona does not maintain any water rights. However, the state does require registration of surface and groundwater pumping devices, which includes disclosing the mechanical specifics of the devices. We used these records as a proxy for water rights. Each state, and their respective water right authorities, have made their water right records available for non-commercial reference uses. In addition, the states make no guarantees as to the completeness, accuracy, or timeliness of their respective databases, let alone the modifications which we, the authors of this paper, have made to the collected records. None of the states should be held liable for using this data outside of its intended use. In addition, the following states have requested specifically worded disclaimers to be included with their data. Colorado: "The data made available here has been modified for use from its original source, which is the State of Colorado. THE STATE OF COLORADO MAKES NO REPRESENTATIONS OR WARRANTY AS TO THE COMPLETENESS, ACCURACY, TIMELINESS, OR CONTENT OF ANY DATA MADE AVAILABLE THROUGH THIS SITE. THE STATE OF COLORADO EXPRESSLY DISCLAIMS ALL WARRANTIES, WHETHER EXPRESS OR IMPLIED, INCLUDING ANY IMPLIED WARRANTIES OF MERCHANTABILITY, OR FITNESS FOR A PARTICULAR PURPOSE. The data is subject to change as modifications and updates are complete. It is understood that the information contained in the Web feed is being used at one's own risk." Montana: "The Montana State Library provides this product/service for informational purposes only. The Library did not produce it for, nor is it suitable for legal, engineering, or surveying purposes. Consumers of this information should review or consult the primary data and information sources to ascertain the viability of the information for their purposes. The Library provides these data in good faith but does not represent or warrant its accuracy, adequacy, or completeness. In no event shall the Library be liable for any incorrect results or analysis; any direct, indirect, special, or consequential damages to any party; or any lost profits arising out of or in connection with the use or the inability to use the data or the services provided. The Library makes these data and services available as a convenience to the public, and for no other purpose. The Library reserves the right to change or revise published data and/or services at any time." Oregon: "This product is for informational purposes and may not have been prepared for, or be suitable for legal, engineering, or surveying purposes. Users of this information should review or consult the primary data and information sources to ascertain the usability of the information." The available data is provided as a series of compressed files, which each containing the full data collected from each state. Some of the files have been renamed, to more easily know which state the data belongs to. The file renaming was also required as some files from different states had the same name. In other cases, the data for a state has been placed in a folder indicating which state it belongs to - as the state organized its data by selected subregions. Below is a brief description of the format of the collected data from each state. ArizonaRights_StatementOfClaimants: A folder containing a database of interconnected CSV files. The soc_erd.pdf file contains a visual flowchart of how the various files are connected, beginning with SOC_MAIN.csv in the center of the page. ArizonaRights_SurfaceWaterRightsData: A folder containing a database of a single Shapefile and 10 associated CSVs. SurfaceWater.pdf contains a visual flowchart of how the various files are connected, beginning with ADWR_SW_APPL_REGRY.csv. ArizonaRights_Well55Registry: A folder containing a database of a single Shapefile and 59 associated CSVs. Wells55.pdf contains a visual flowchart of how the various files are connected, beginning with WellRegistry.shp. CaliforniaRights_eWRIMS_directDatabase: A folder containing a collection of four "series" Microsoft Excel files, as either XLS or XLSX. The four "series": byCounty, byEntity (what type of legal entity holds the right), byUse (stated water use), and byWatershed, are various methods by which the California water rights are organized within the state's database. However, it was observed that by only collecting a single series, not all water rights were being provided. So, essentially, the majority of records within each "series" are copies of each other, with each "series" containing some unique records. ColoradoRights_NetAmounts: A folder containing 78 CSV files, with one file per Colorado Water District. IdahoRights_PointOfDiversion: A Shapefile containing the Points of Diversion for the entire state of Idaho. IdahoRights_PlaceOfUse: A Shapefile containing the Place of Use polygons for the entire state of Idaho. MontanaRights_WaterRights: A Geodatabase file containing the Points of Diversion and Places of Use for the entire state of Montana. The name of the Points of Diversion Feature Layer within the Geodatabase is "WRDIV", and the name of the Places of Use Feature Layer is "WRPOU". NevadaRights_POD_Sites: A Shapefile containing the Points of Diversion for the entire state of Nevada. NewMexicoRights_Points_of_Diversion: A Shapefile containing the Points of Diversion for the entire state of New Mexico. OregonRights_state_shp: A folder containing 36 Shapefiles and are split between "pod" (Point of Diversion) and "pou" (Place of Use) for each water management basin within Oregon. In other words, each basin has one "pod" file and one "pou" file. The "pod" files are point shapes, and the "pou" files are polygons. UtahRights_Points_of_Diversion: A Shapefile containing the Points of Diversion for the entire state of Utah. WashingtonRights_WaterDiversions_ECY_NHD: A Geodatabase file containing both the Points of Diversion for the entire state of Washington. The name of the Feature Layer within the Geodatabase is "WaterDiversions_ECY_NHD". WyomingRights: A folder containing four subdirectories, one for each Wyoming Water Division. Each Division directory includes a varying number of subdirectories for each Wyoming Water District. Each District folder contains two copies of the Point of Diversion records for that area, with one copying being in CSV and one copy in Microsoft Excel XLS format.

Lisk, Matthew↗

DOE OSTI2024

Dynamic flux surrogate-based partitioned methods for interface problems

Loosely coupled partitioned methods for multiphysics problems treat each subproblem as a separate entity and advance them independently in time. In so doing these methods enable code reuse, increase concurrency and provide a convenient framework for plug-and-play multiphysics simulations. However, mathematically loosely coupled schemes are equivalent to a single step of an iterative solution method, which can compromise their accuracy and stability. We present a new data-driven partitioned method for coupled parametric PDEs that can improve upon the accuracy of traditional loosely coupled methods without incurring a performance penalty. To that end, we replace conventional field transfers across the interface by a surrogate for the dynamics of the interface flux exchanged between the subdomains. To develop this surrogate we apply dynamic mode decomposition to a non-standard staggered-in-time state, comprising the interface flux and small solution patches near the interface. The new approach shifts the main computational burden to an offline training phase, whereas application of the surrogate in the online phase amounts to a single matrix–vector multiplication. In conclusion, we provide stability analysis of the surrogate-based partitioned scheme and include numerical results that demonstrate its potential.

Dynamic mode decomposition (DMD)↗

DOE OSTI2021

Studying information recurrence, gatekeeping, and the role of communities during internet outages in Venezuela

Many authoritarian regimes have taken to censoring internet access in order to stop the spread of misinformation, restrict citizens from discussing certain topics, and prevent mobilization, among other reasons. There are several theories about the effectiveness of censorship. Some suggest that censorship will effectively limit the flow of information, whereas others predict that a backlash will form, resulting in ultimately more discussion about the topic. In this work, we analyze the role of communities and gatekeepers during multiple internet outages in Venezuela in January 2019. First, we measure how critical information (e.g., entities and hashtags) spreads during outages focusing on information recurrence and burstiness within and across language and location communities. We discover that information bursts tend to cross both language and location community boundaries rather than being limited to a single community during several outages. Then we identify users who play central roles and propose a novel method to detect gatekeepers—users who prevent critical information from spreading across communities during outages. We show that bilingual and English-speaking users play more central roles compared to Spanish-speaking users, but users inside and outside Venezuela have similar distribution of centrality. Finally, we measure the differences in social network structure before and after each outage event and discuss its effect on how information spreads. We find that with each outage event social connections tend to get less connected with higher mean shortest path, indicating that the effect of censorship makes it harder for information to spread.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

dGen™ (Distributed Generation Market Demand Model) [SWR-17-09]

The Distributed Generation Market Demand (dGen™) model is a geospatially rich, bottom-up, market-penetration model that simulates the potential adoption of distributed energy resources (DERs) for residential, commercial, and industrial entities in the continental United States through 2050. The National Renewable Energy Laboratory (NREL) developed dGen to analyze the key factors that will affect future market demand for distributed solar, wind, storage, and other DER technologies in the United States within a single modeling platform. The dGen model builds on, extends, and provides significant advances over NREL’s SolarDS model (Denholm et al. 2009), which is now deprecated. All Authors and Contributors are alphabetized in the Developers section with Authors of Code listed first, followed by Contributors and do not reflect equal contributions.

Sigrin, Benjamin↗

DOE OSTI2020

dGen™ (Distributed Generation Market Demand Model) [SWR-17-09]

Preus, Robert↗

DOE OSTI2023

WELLS Database

The Wellbore Exploration and Location Logistic System (WELLS) is a living national wellbore database - created and maintained by the National Energy Technology Laboratory (NETL). This resource contains more than seven million public wellbore records from state, federal, and tribal resources. Sourced from over 65 authoritative, yet disparate resources, the WELLS Database combines and synthesizes well data from oil, gas, underground injection, research, geothermal, geotechnical, groundwater and other types of wells in a single, unified system. This resource can be explored and visualized through the WELLS Interactive Application, also on EDX: https://edx.netl.doe.gov/dataset/wells-interactive-application The WELLS Database (formerly titled CO2-Locate) is an integrated national well dataset, representing open-source wellbore data from disparate state, tribal, and federal entities. The database provides publicly available well header data with key attributes such as well age, depth, and status. The database contains a fully integrated CSV file with all values in numerical columns, such as depth, converted into numbers. This version has a NETL derived API (American Petroleum Institute) number column and has been handled for redundancies, resulting in one record for every unique API number. The database also contains a fully integrated CSV file, where all original data are kept as text values. Additionally, the database includes a shapefile containing key attributes and coordinates from the integrated dataset, reformatted public wells CSV files, and a proprietary well density grid shapefile. Notes for consideration: The WELLS Database will be updated periodically with new datasets and information. A field dictionary with field (i.e., attribute) coverage across acquired public well resources, and the resulting integrated public well datasets are available in the spreadsheet, WELLS_Field_Dictionary.xlsx. Summary layers provided in this database are derived from proprietary layers and do not always contain key features (status, type, true vertical depth, or spud year) and therefore might not be shown when data are queried for those features.

AS↗

DOE OSTI2023

"PoliMOR: A Policy Engine \"Made-to-Order\" for Automated and Scalable Data Management in Lustre"

Modern supercomputing systems are increasingly reliant on hierarchical, multi-tiered file and storage system architectures due to cost-performance-capacity trade-offs. Within such multi-tiered systems, data management services are required to maintain healthy utilization, performance, and capacity levels. We present PoliMOR, a pragmatic and reliable policy-driven data management framework. PoliMOR is composed of modular, single-purpose agents that gather file system metadata and enforce policies on storage systems. PoliMOR facilitates automated and scalable data management with customizable agents tailored to HPC facility-specific storage systems and policies. Our evaluations demonstrate the scalability and performance of PoliMOR both by its individual agents and as a collective entity. We believe PoliMOR is widely applicable across HPC facilities with large-scale data management challenges and will garner interest from the HPC community, given its flexible and open-source nature.

George, Anjus↗

DOE OSTI2024

Structured information extraction from scientific text with large language models

Extracting structured knowledge from scientific text remains a challenging task for machine learning models. Here, we present a simple approach to joint named entity recognition and relation extraction and demonstrate how pretrained large language models (GPT-3, Llama-2) can be fine-tuned to extract useful records of complex scientific knowledge. We test three representative tasks in materials chemistry: linking dopants and host materials, cataloging metal-organic frameworks, and general composition/phase/morphology/application information extraction. Records are extracted from single sentences or entire paragraphs, and the output can be returned as simple English sentences or a more structured format such as a list of JSON objects. This approach represents a simple, accessible, and highly flexible route to obtaining large databases of structured specialized scientific knowledge extracted from research papers.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2021

Mesoscopic Modeling and Rapid Simulation of Incremental Changes in Epidemic Scenarios on GPUs

In simulation-based studies and analyses of epidemics, a major challenge lies in resolving the conflict between fidelity of models and the speed of their simulation. Another related challenge arises in dealing with the large number of what–if scenarios that need to be explored. Here, we describe new computational methods that together provide an approach to dealing with both challenges. A mesoscopic modeling approach is described that strikes a middle ground between macroscopic models based on coupled differential equations and microscopic models built on fine-grained behaviors at the individual entity level. The mesoscopic approach offers the ability to incorporate complex compositions of multiple layers of dynamics even while retaining the potential for aggregate behaviors at varying levels. It also is an excellent match to the accelerator-based architectures of modern computing platforms in which graphical processing units (GPUs) can be exploited for fast simulation via the parallel execution mode of single instruction multiple thread (SIMT). The challenge of simulating a large number of scenarios is addressed via a method of sharing model state and computation across a tree of what–if scenarios that are localized, incremental changes to a large base simulation. A combination of the mesoscopic modeling approach and the incremental what–if scenario tree evaluation has been implemented in the software on modern GPUs. Synthetic simulation scenarios are presented to demonstrate the computational characteristics of our approach. Results from the experiments with large population data, including USA, UK, and India, illustrate the modeling methodology and computational performance on thousands of synthetically generated what–if scenarios. Execution of our implementation scaled to 8192 GPUs of supercomputing platforms demonstrates the ability to rapidly evaluate what–if scenarios several orders of magnitude faster than the conventional methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Digital Safety Analysis for Small Modular Nuclear Reactors (SMRs)

A Documented Safety Analysis (DSA) is a Department of Energy (DOE) construct that defines the extent to which a nuclear facility can be operated safely. It includes a description of hazards, safe boundaries, and hazard controls. The authors assert that a Digital Safety Analysis (DgSA) is far superior to a legacy DSA for several reasons: • The underling database is structured such that it is possible to perform a comprehensive design review and safety analysis by iterating systematically across a hierarchy of linked objects versus a redundant and spotty review by entities of various abilities under unknown resource and schedule constraints. • The analysis of a new design can discover elements that are similar to elements in previous designs. The discovery of similarities is made possible by using the same structure for the underlying database for each new DgSA. The “prior learning” from previous designs is then applied automatically to new designs. • Outputs from the DgSA are from a single source to ensure consistency among various views of the same information. After the DgSA is released, the continued use of a single source implements a configuration management program to ensure consistency between the design basis, the design, the built system, and system procedures. • The development of the DgSA is agile in that any change in a linked object triggers an analysis of impacts on other linked objects and updates of linked objects are made accordingly. After the DgSA is released, the continued maintenance of these links and objects automates the “unreviewed safety question” process.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Efficient crystal structure materials as reactive sorbent for the CO 2 and CH 4 adsorption and storage

The efficient dirubidium cobalt bis(dihydrogendiphosphate) dihydrate compound is successfully synthesized in a solution and used as a reactive sorbent for the CO 2 and CH 4 gases adsorption and storage. A crystal of this Rb 2 Co(H 2 P 2 O 7 ) 2 ·2H 2 O compound has been isolated and characterized by single X-ray diffraction analysis and was found to crystallize in the triclinic system (P$\overline{1}$) with the cell parameters (Å): 6.980(1), 7.370(1), 7.816(1), 81.74(1), 70.35(1), 86.34(1); V = 374.68(9) Å3, Z = 2. The crystal-packing consists of a three-dimensional framework made upon corners and edges sharing of [RbO 7 ], [H 2 P 2 O 7 ] and [CoO 6 ] entities, furthermore linked by a network of H-bonds. The UV–Vis spectroscopy revealed usual transitions between the ground state 4T1g and the upper levels 4T2g, 4A2g and 4T1g (P). Moreover, the CO 2 and CH 4 gases sorption measurements were successfully performed at two different temperatures (25 and 45 °C) and various pressures ranging from vacuum to 50 bar. Our results show that rate of CO 2 and CH 4 capturing was 3.10 mmol/g and 2.35 mmol/g at temperature 25 °C and pressure 50 bar, respectively. This compound showed a clear potential for CO 2 /CH 4 adsorption and storage thereby paving the way towards its exploration and adaptation for capturing and collecting carbon dioxide and greenhouse gases from the air, and their conversion into hydrocarbon fuels using existing mature technologies. We have also conducted density functional theory calculations to study the CO 2 and CH 4 adsorption properties of Rb 2 Co(H 2 P 2 O 7 ) 2 ·2H 2 O. The simulation results show enhanced adsorption of both types of molecules on the surface of the material.

36 MATERIALS SCIENCE↗

DOE OSTI2023

The Synchronic Web

The Synchronic Web is a distributed network for securing data provenance on the World Wide Web. By enabling clients around the world to freely commit digital information into a single shared view of history, it provides a foundational basis of truth on which to build decentralized and scalable trust across the Internet. Its core cryptographical capability allows mutually distrusting parties to create and verify statements of the following form: “I commit to this information—and only this information—at this moment in time.” The backbone of the Synchronic Web infrastructure is a simple, small, and semantic-free blockchain that is accessible to any Internet-enabled entity. The infrastructure is maintained by a permissioned network of well-known servers, called notaries, and accessed by a permissionless group of clients, called journals. Through an evolving stack of flexible and composable semantic specifications, the parties cooperate to generate synchronic commitments over arbitrary data. When integrated with existing infrastructures, adapted to diverse domains, and scaled across the breadth of cyberspace, the Synchronic Web provides a ubiquitous mechanism to lock the world’s data into unique points in discrete time and digital space. This document provides a technical description of the core Synchronic Web system. The distinguishing innovation in our design—and the enabling mechanism behind the model—is the novel use of verifiable maps to place authenticated content into canonically defined locations off-chain. While concrete specifications and software implementations of the Synchronic Web continue to evolve, the information covered in the body of this document should remain stable. We aim to present this information clearly and concisely for technical non-experts to understand the essential functionality and value proposition of the network. In the interest of promoting discourse, we take some liberty in projecting the potential implications of the new model.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

High-Silicon Steel Strip by Single-Step Shear Deformation Processing

It is well known that Fe-Si alloys with Si content higher than in conventional electrical sheet steels (>3.2% Si) can make a significant impact in improving the efficiency of electrical motors if they are available in sheet/foil (strip) forms at suitable cost. While the magnetic and electrical attributes (e.g., resistivity, core loss) of these high-Si Fe alloys, of relevance to electrical motor core laminations, are known to be exceptional, the alloys have limited workability, making them difficult to produce consistently in sheet/foil (strip) forms. Current processing techniques such as rolling, while adequate for producing conventional electrical steel sheet, do have important disadvantages - large energy consumption and emissions, limitations in processing of low-workability alloys (e.g., high-Si content steels), large-scale plant infrastructure, and less than adequate capability to engineer sheet metals with specific microstructures (e.g., fine-grained) and crystallographic textures (e.g., shear textures). It is therefore of interest to have an alternative commercial process that can produce sheet/foil (strip) from high-Si Fe alloys and which can also overcome some of the deficiencies of current multistage strip processes. The goal of the present project was design and demonstration of a new energy-efficient pilot process for producing high-Si electrical steel strip of commercial widths and thickness, and with superior electrical and magnetic properties than current electrical steels (Fe-3.2% Si as benchmark). The applications domain for these steels is electrical motor core laminations. We have addressed this goal by accomplishment of the following specific objectives and tasks: a) Development of an Fe-4Si-4Cr alloy with electrical resistivity >80 μΩ-cm, induction flux density >1.48 T at 5000 A/m and core loss 35% lower than the benchmark 3.2% Si alloy. The alloy which meets DOE target specifications for motor core attributes was designed with the Si content controlled for the electrical properties and the Cr content tailored to meet material/process workability requirements. b) A unique machining-based deformation processing system was designed and scaled-up to produce strip of commercial width (25 mm to 150 mm) and thickness (up to 0.5 mm) from the Fe-4Si-4Cr alloy and other alloys of varied workability including copper, Al6061-T6 and naval brass. The key attributes of the machining-based strip production are deformation processing by concentrated simple-shear; single-step production of strip from ingot using compact machine infrastructure; strip surface finish of Ra 0.35 to 1 micrometer that is comparable/superior to that of rolled strip; discrete production of strip that can potentially be done at point of use; and controllability of strip mechanical/formability properties by deformation control. c) The electrical, magnetic, surface quality, mechanical, formability, and metallurgical properties/attributes of the machining-based strip were established by direct ASTM standard or equivalent measurement techniques. d) Punching characteristics of the strip in terms of load, edge quality and macro defects were similar to those of conventional 3.2% Si electrical steels. These punching characteristics are critical from a manufacturability perspective for motor/transformer core applications. e) A modeling framework for energy analysis of multistage rolling and the machining-based deformation processing has been established. Application of this modeling to the two strip-processes showed that the machining-based process requires significantly lower specific energy for processing, ~ 25% of that for rolling. The modeling framework can be adapted for a range of sheet-metal forming, bulk metal forming, and machining processes. It can be used to identify key parameters controlling process specific energy. f) A comparative analysis of advantages and disadvantages of machining-based processing against rolling for strip production. The single stage machining-based processing, with compact infrastructure, represents a new manufacturing paradigm for sheet and foil manufacturing that can potentially also be applied to advanced titanium, aluminum, copper and magnesium alloys. The goals and objectives were accomplished by a cross-disciplinary project team comprising of personnel from Purdue University; M4 Sciences LLC, a small-business focused on advanced manufacturing technology development; the Pacific Northwest National Labs; and tool manufacturers. The team is currently in advanced discussions with multiple entities for future process development for commercialization.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Structures and membrane interactions of native serotonin transporter in complexes with psychostimulants

The serotonin transporter (SERT) is a member of the SLC6 neurotransmitter transporter family that mediates serotonin reuptake at presynaptic nerve terminals. SERT is the target of both therapeutic antidepressant drugs and psychostimulant substances such as cocaine and methamphetamines, which are small molecules that perturb normal serotonergic transmission by interfering with serotonin transport. Despite decades of studies, important functional aspects of SERT such as the oligomerization state of native SERT and its interactions with potential proteins remain unresolved. Here, we develop methods to isolate SERT from porcine brain (pSERT) using a mild, nonionic detergent, utilize fluorescence-detection size-exclusion chromatography to investigate its oligomerization state and interactions with other proteins, and employ single-particle cryo-electron microscopy to elucidate the structures of pSERT in complexes with methamphetamine or cocaine, providing structural insights into psychostimulant recognition and accompanying pSERT conformations. Methamphetamine and cocaine both bind to the central site, stabilizing the transporter in an outward open conformation. We also identify densities attributable to multiple cholesterol or cholesteryl hemisuccinate (CHS) molecules, as well as to a detergent molecule bound to the pSERT allosteric site. Under our conditions of isolation, we find that pSERT is best described as a monomeric entity, isolated without interacting proteins, and is ensconced by multiple cholesterol or CHS molecules.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Attention-based Aspect Reasoning for Knowledge Base Question Answering on Clinical Notes

Question Answering (QA) in clinical notes has gained a lot of attention in the past few years. Existing machine reading comprehension approaches in clinical domain can only handle questions about a single block of clinical texts and fail to retrieve information about different patients and clinical notes. To handle more complex questions, we aim at creating knowledge base from clinical notes to link different patients and clinical notes, and performing knowledge base question answering (KBQA). Based on the expert annotations in n2c2, we first created the ClinicalKBQA dataset that includes 8,952 QA pairs and covers questions about seven medical topics through 322 question templates. Then, we proposed an attention-based aspect reasoning (AAR) method for KBQA and investigated the impact of different aspects of answers (e.g., entity, type, path, and context) for prediction. The AAR method achieves better performance due to the well-designed encoder and attention mechanism. In the experiments, we find that both aspects, type and path, enable the model to identify answers satisfying the general conditions and produce lower precision and higher recall. On the other hand, the aspects, entity and context, limit the answers by node-specific information and lead to higher precision and lower recall.

Wang, Ping↗

DOE OSTI2022

Text-mined dataset of gold nanoparticle synthesis procedures, morphologies, and size entities

Abstract Gold nanoparticles are highly desired for a range of technological applications due to their tunable properties, which are dictated by the size and shape of the constituent particles. Many heuristic methods for controlling the morphological characteristics of gold nanoparticles are well known. However, the underlying mechanisms controlling their size and shape remain poorly understood, partly due to the immense range of possible combinations of synthesis parameters. Data-driven methods can offer insight to help guide understanding of these underlying mechanisms, so long as sufficient synthesis data are available. To facilitate data mining in this direction, we have constructed and made publicly available a dataset of codified gold nanoparticle synthesis protocols and outcomes extracted directly from the nanoparticle materials science literature using natural language processing and text-mining techniques. This dataset contains 5,154 data records, each representing a single gold nanoparticle synthesis article, filtered from a database of 4,973,165 publications. Each record contains codified synthesis protocols and extracted morphological information from a total of 7,608 experimental and 12,519 characterization paragraphs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗