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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Synthetic Electricity Market Data Generation and HERON Use Case Setup of Advanced Nuclear Reactors Coupled with Thermal Energy Storage Systems

This study evaluates and optimizes advanced nuclear reactors coupled with thermal energy storage (TES) systems in an Integrated Energy System (IES) architecture to enable advanced nuclear power plants (A NPP) to participate in multi-commodity markets, thus enhancing their economic competitiveness. Nuclear-TES coupling scenarios studied herein are designed attenuate the nuclear heat dynamics and defer energy delivery to a later time, enabling the nuclear reactor to continue operating at or near steady-state design conditions as usual while also enabling flexible generation. Three A-NPPs, namely, an advanced light-water reactor (A LWR), a high temperature gas-cooled reactor (HTGR) and a liquid-metal fast reactor (LMFR) were selected as the initial use cases for demonstrating the technoeconomic of thermally balanced energy storage coupling design for thermal power extraction. Each of the reactor technologies were evaluated in two different electricity markets. Stochastic optimization approach was adopted which included the evaluation of price signals from the Pennsylvania-New Jersey-Maryland (PJM) market, and Electric Reliability Council of Texas (ERCOT), using an autoregressive moving average (ARMA) model. Risk Analysis Virtual Environment (RAVEN) tool and its dispatch optimization plugin, the Holistic Energy Resource Optimization Network (HERON), were used to perform dispatch and capacity optimization, using the price data provided by the ARMA models. The results from the Nuclear-TES use cases will be used to design and characterize dynamic integrated system behavior and feedback.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Denoising atomic resolution 4D scanning transmission electron microscopy data with tensor singular value decomposition

Tensor singular value decomposition (SVD) is a method to find a low-dimensional representation of data with meaningful structure in three or more dimensions. Here, tensor SVD has been applied to denoise atomic-resolution 4D scanning transmission electron microscopy (4D STEM) data. On data simulated from a SrTiO 3 [100] perfect crystal and a Si [110] edge dislocation, tensor SVD achieved an average peak signal-to-noise ratio (PSNR) of ~40 dB, which matches or exceeds the performance of other denoising methods, with processing times at least 100 times shorter. On experimental data from SrTiO 3 [100] and LiZnSb [11 2 ¯ 0]/GaSb [110] samples, tensor SVD denoises multiple GB 4D STEM data sets in ten minutes on a typical personal computer. Denoising with tensor SVD improves both convergent beam electron diffraction patterns and virtual-aperture annular dark field images.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Framework-Topology-Controlled Singlet Fission in Metal–Organic Frameworks

Singlet fission (SF) has been explored as a viable route to improve photovoltaic performance by producing more excitons. Efficient SF is achieved through a high degree of interchromophoric coupling that facilitates electron super exchange to generate triplet pairs. However, strongly coupled chromophores often form excimers that can serve as an SF intermediate or a low-energy trap site. The succeeding decoherence process, however, requires an optimum electronic coupling to facilitate the isolation of triplet production from the initially prepared correlated triplet pair. Conformational flexibility and dielectric modulation can provide a means to tune the SF mechanism and efficiency by modulating the interchromophoric electronic interaction. Such a strategy cannot be easily adopted in densely stacked traditional organic solids. Here, we show that the assembly of the SF-active chromophores around well-defined pores of solution-stable metal-organic frameworks (MOFs) can be a great platform for a modular SF process. A series of three new MOFs, built out from 9,10-bis(ethynylenephenyl)anthracene-derived struts, show a topology-defined packing density and conformational flexibility of the anthracene core to dictate the SF mechanism. Various steady-state and transient spectroscopic data suggest that the initially prepared singlet population can prefer either an excimer-mediated SF or a direct SF (both through a virtual charge-transfer (CT) state). Finally, these solution-stable frameworks offer the tunability of the dielectric environment to facilitate the SF process by stabilizing the CT state. Given that MOFs are a great platform for various photophysical and photochemical developments, generating a large population of long-lived triplets can expand their utilities in various photon energy conversion schemes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Proton stopping measurements at low velocity in warm dense carbon

Abstract Ion stopping in warm dense matter is a process of fundamental importance for the understanding of the properties of dense plasmas, the realization and the interpretation of experiments involving ion-beam-heated warm dense matter samples, and for inertial confinement fusion research. The theoretical description of the ion stopping power in warm dense matter is difficult notably due to electron coupling and degeneracy, and measurements are still largely missing. In particular, the low-velocity stopping range, that features the largest modelling uncertainties, remains virtually unexplored. Here, we report proton energy-loss measurements in warm dense plasma at unprecedented low projectile velocities. Our energy-loss data, combined with a precise target characterization based on plasma-emission measurements using two independent spectroscopy diagnostics, demonstrate a significant deviation of the stopping power from classical models in this regime. In particular, we show that our results are in closest agreement with recent first-principles simulations based on time-dependent density functional theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Energy Inputs for LCA

This presentation was given at the ASTM [Virtual] Workshop on Decarbonization: A Gap Analysis of LCA Standards for Industry on October 10, 2023. It discusses concerns about available life cycle data due to a lack of standards and shows how NETL has approached data development for two key areas that satisfy these concerns: electricity and natural gas.

Jamieson, Matthew↗

DOE OSTI2025

VISIONARY: Virtual Intelligence System for Optimizing Novel Analytical Research Yields

VISIONARY is an AI system that accelerates energy materials discovery by automatically generating hypotheses about structure-property relationships. It analyzes patterns in materials data, identifies promising correlations, and proposes testable scientific hypotheses without human intervention. By streamlining this reasoning process, VISIONARY helps researchers efficiently identify candidate materials with desired properties, significantly speeding up the materials development pipeline for energy applications. During the project, we developed a standalone application. The application uses a combination of papers provided by the user and data collected from FutureHouse’s dataset to build an understanding of the background that the user wants to explore for the hypothesis.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Analyzing Risks of Virtual Private Network Connections

The use of Splunk for analyzing VPN logs is an effective approach for identifying vulnerabilities in network endpoints. Splunk, a powerful platform for searching, monitoring, and analyzing machine-generated data, enables organizations to aggregate VPN logs in real-time, providing insights into network activity, user behavior, and potential security risks. By indexing VPN traffic and authentication logs, security teams can track abnormal patterns such as multiple failed login attempts, unusual IP addresses, or unexpected changes in bandwidth usage, all of which could indicate potential vulnerabilities or breaches. With Splunk’s advanced search and reporting capabilities, users can create custom dashboards and alerts to detect suspicious activities. Automated searches can flag endpoints exhibiting unusual behavior, while correlation analysis can identify links between compromised devices and broader network vulnerabilities. In particular, Splunk's machine learning capabilities can be leveraged to predict and prevent threats by identifying trends that might otherwise be missed in traditional log analysis. This proactive approach to monitoring VPN logs allows for the early detection of security weaknesses, enabling rapid response and minimizing potential damage to network integrity. By enhancing endpoint visibility, Splunk plays a crucial role in securing remote connections and safeguarding sensitive information. Additionally, Splunk’s automation and alerting features allow teams to create custom workflows that notify them of vulnerable or misconfigured endpoints identified through Shodan. This synergy between Splunk’s log analysis and Shodan’s device intelligence enhances an organization’s ability to proactively identify and mitigate security risks, improving the overall resilience of their VPN infrastructure.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

High performance context switching for virtualized FPGA accelerators

A hardware context manager in a field-programmable gate array (FPGA) device includes configuration logic configured to program one or more programming regions in the FPGA device based on configuration data for implementing a target configuration of the one or more programming regions. Context management logic in the hardware context manager is coupled with the configuration logic and saves a first context corresponding to the target configuration by retrieving first state information from the set of one or more programming regions, where the first state information is generated based on the target configuration, and storing the retrieved first state information in a context memory. The context management logic restores the first context by transferring the first state information from the context memory to the one or more programming regions, and causing the configuration logic to program the one or more programming regions based on the configuration data.

42 ENGINEERING↗

DOE OSTI2020

Interfacing HDF5 with a scalable object‐centric storage system on hierarchical storage

Summary Object storage technologies that take advantage of multitier storage on HPC systems are emerging. However, to use these technologies at present, applications have to be modified significantly from current I/O libraries. HDF5, a widely used I/O middleware on HPC systems, provides a virtual object layer (VOL) that allows applications to connect to different storage mechanisms transparently without requiring significant code modifications. We recently designed the proactive data containers (PDC) object‐centric storage system that provides the capabilities of transparent, asynchronous, and autonomous data movement taking advantage of multiple storage tiers—a decision that has so far been left upon the user on most current systems. To enable PDC's features through HDF5 without modifying application codes, we have developed an HDF5 VOL connector that interfaces with PDC. We present in this article the connector interface and evaluate its performance on Cori, a Cray XC40 supercomputer located at the National Energy Research Scientific Computing Center (NERSC). Our evaluation demonstrates up to an 8× improvement compared with HDF5 that has the most recent optimizations.

Mu, Jingqing↗

DOE OSTI2023

Energy Community Atlas

The Energy Community Atlas provides efficient access to authoritative, curated, and relevant data that is vital to supporting energy planning, development, and economic growth across the U.S. In this effort, researchers at the National Energy Technology Laboratory (NETL) are utilizing advanced data visualization and transformation capabilities to develop an integrated, data atlas and resource focused on supporting energy community transitions to new manufacturing opportunities. Specifically, this project is working to find, acquire, integrate, and virtually host in a user-friendly, public and private solution from available resources, relevant to understanding and characterizing fossil energy communities themselves and inform energy planning, development, and economic growth opportunities, including opportunities for co-development to support manufacturing, critical materials, and more. This Atlas when complete is to offer a one-stop-shop for stakeholders to derive new insights to accelerate energy investments and strategic decision support needs. These are following datasets that are available as part of this ongoing project • Energy Community Atlas Map Package - This is ArcPro Map package and it contains all of the symbolized layers along with ArcPro map and geodatabase • Energy Community Atlas ArcGIS REST service - https://www.arcgis.com/apps/mapviewer/index.html?panel=gallery&suggestField=true&layers=537ced69bd88440380a62c2ec8aca30c • README Energy Community Atlas - Read me word document that has details about feature classes in Map package, ArcPro map and ArcGIS Rest Service

Bipartisan Infrastructure Law↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Scanning Mobility Particle Sizer

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Scanning Mobility Particle Sizer (TSI), DMA Classifier Model 3082 + CPC Detector Model 3752. Data Notes: The SMPS dataset is limited due to necessary instrument maintenance and subsequent extensive downtime. Data is only available from October 21 to November 8, 2023. Post November 22, 2023, the NanoScan instrument provided coverage for the latter half of the campaign. To ensure consistency, the data was resampled into uniform size bins ranging from 15 nm to 667 nm. This adjustment was required due to changes in size bins and the maximum diameter that occurred after maintenance and repairs. Multiple Charge Correction applied, Nanoparticle Agglomerate Mobility Analysis not applied, and Diffusion Correction applied. Header: - List [15 nm to 667 nm] middle of the size bin in nanometers: Data reports the concentration particles in this size bin per cubic centimeter, dN/dLog(dp). - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Nano-Scanning Mobility Particle Sizer

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Aerodynamic Part Sizer

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Real-Time Testbed for Studying Cyberattacks and Defense in DER-integrated Smart Inverter Systems

In this paper, we propose a Hardware-in-the-Loop (HIL) simulation testbed suitable for the implementation and testing of realistic cyberattacks on grid-tied smart inverter systems integrated with Distributed Energy Resources (DER) that use the Distributed Network Protocol-3 (DNP3) protocol for communications between grid components. Specifically, our testbed combines a Real-Time Digital Simulator (RTDS) NovaCor device, outfitted with GNETx2 network interface cards, a gridtied DER topology implemented via the RTDS software package RSCAD, and a custom virtual network that emulates a man in the middle attacker. The Man-in-the-Middle (MITM) attacker captures DNP3 traffic and falsifies telemetry data in DNP3 packets to trigger unwarranted commands from a DNP3 controller that exploit smart inverter grid support functions. We choose DNP3 and implement grid support functions according to the IEEE Std. 1547-2018 mandated for the interconnection and interoperability of DER power systems with associated power components. Furthermore, we develop a protocol payload agnostic attack detection framework that leverages the round-trip time (RTT) anomalies between DNP3 requests and responses and can detect the presence of attacks without having to analyze the payload’s contents, while balancing trade-offs between false alarm counts, missed detections, and time to detection. To facilitate further research, we publicly release benign and attack network traffic exchanged between various sensors, controllers, and actuators in our grid-tied inverter testbed.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Development and validation of a mathematical model of heart rate response to fluid perturbation

Physiological closed-loop controlled (PCLC) medical devices monitor and automatically adjust the patient’s condition by using physiological variables as feedback, ideally with minimal human intervention to achieve the target levels set by a clinician. PCLC devices present a challenge when it comes to evaluating their performance, where conducting large clinical trials can be expensive. Virtual physiological patients simulated by validated mathematical models can be utilized to obtain preclinical evidence of safety and assess the performance of the PCLC medical device during normal and worst-case conditions that are unlikely to happen in a limited clinical trial. A physiological variable that plays a major role during fluid resuscitation is heart rate (HR). For in silico assessment of PCLC medical devices regarding fluid perturbation, there is currently no mathematical model of HR validated in terms of its predictive capability performance. This paper develops and validates a mathematical model of HR response using data collected from sheep subjects undergoing hemorrhage and fluid infusion. The model proved to be accurate in estimating the HR response to fluid perturbation, where averaged between 21 calibration datasets, the fitting performance showed a normalized root mean square error (NRMSE) of 7.41 ± 2.8%. The model was also evaluated in terms of model predictive capability performance via a leave-one-out procedure (21 subjects) and an independent validation dataset (6 subjects). Two different virtual cohort generation tools were used in each validation analysis. The generated envelope of virtual subjects robustly met the defined acceptance criteria, in which 95% of the testing datasets presented simulated HR patterns that were within a deviation of 50% from the observed data. In addition, out of 16000 and 18522 simulated subjects for the leave one-out and independent datasets, the model was able to generate at least one virtual subject that was close to the real subject within an error margin of 9.56 ± 3.15% and 11.1 ± 1.22% NRMSE, respectively. In conclusion, the model can generate valid virtual HR physiological responses to fluid perturbation and be incorporated into future non-clinical simulated testing setups for assessing PCLC devices intended for fluid resuscitation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Examining United States Nuclear Weapon Educational Initiatives_A Quantitative Research Study on the Satisfaction of Participants Within the Nuclear Weapons Community

This study focused on a few United States nuclear weapons educational initiatives exploring six classroom environment factors that may or may not influence Satisfaction in a virtual or live classroom environment within the nuclear weapons community. The research explored Personalization, Involvement, Student Cohesiveness, Task Orientation, Innovation, and Individualization. The United States nuclear weapons community needed to attract new and talented individuals to the nuclear weapons profession. This study added to the nuclear weapons community by researching factors that may aid academic instructors, and curriculum developers create new and inventive ways of incorporating these factors into existing or new nuclear weapons educational courses. Convenience sampling was the data collection method used to gather quantitative research data. One hundred and seven voluntary participants utilized the College and University Classroom Environment Inventory with the Los Alamos National Laboratory's consent. There is not much concurrent research on Satisfaction within the live and virtual classroom environment. This research was vital for future research into how to increase participant satisfaction. The study provided the nuclear weapons community with grounded analysis to help create and guide new classes and course creation, possibly increasing Satisfaction in a live and virtual classroom environment. According to binary logistic regression, there was a statistically significant relationship among the dependent variable, Satisfaction, and two independent variables, Involvement, and Task Orientation in the classroom environment within the nuclear weapons community. Future nuclear educational programs may increase Satisfaction in the classroom environment by increasing participant Involvement and Task Orientation within a class using the CUCEI as a reference.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2023

Virtual sensing of wind turbine hub loads and drivetrain fatigue damage, Virtuelle Sensoren für die Messung von Hauptwellenlasten und Ermüdungsschäden im Antriebstrang von Windenergieanlagen

Abstract: This paper presents a Digital Twin for virtual sensing of wind turbine aerodynamic hub loads, as well as monitoring the accumulated fatigue damage and remaining useful life in drivetrain bearings based on measurements of the Supervisory Control and Data Acquisition (SCADA) and the drivetrain condition monitoring system (CMS). The aerodynamic load estimation is realized with data-driven regression models, while the estimation of local bearing loads and damage is conducted with physics-based, analytical models. Field measurements of the DOE 1.5 research turbine are used for model training and validation. The results show low errors of 6.4% and 1.1% in the predicted damage at the main and the generator side high-speed bearing respectively. Zusammenfassung: In diesem Aufsatz wird ein digitaler Zwilling für Windenergieanlagen vorgestellt, welcher die virtuelle Erfassung der Hauptwellenlasten und die Zustandsüberwachung von Ermüdungschäden und der verbleibende Nutzungsdauer der Antriebsstranglager ermöglicht. Der digital Zwilling nutzt Messdaten des Supervisory Control and Data Acquisition (SCADA) Systems und des Zustandsüberwachungssystems des Antriebsstranges (CMS). Die Berechnung der Hauptwellenlasten ist mit datenbasierten Regressionsmodellen umgesetzt, während die Berechnung der Lagerkräfte und der Ermüdungsschaden mit physikbasierten Modelle durchgeführt wird. Für die Modellentwicklung und -validierung werden Feldmessdaten der DOE 1.5MW Turbine eingesetzt. Die Abweichungen in den Ermüdungsschäden am Hauptwellenlager und am Generatorwellenlager betragen lediglich 6,4% beziehungsweise 1,1%.

17 WIND ENERGY↗

DOE OSTI2023

Data-Driven Discovery of Linear Molecular Probes with Optimal Selective Affinity for PFAS in Water

Approaches to tackle the wide and growing variety of highly persistent per- and polyfluoroalkyl substances (PFAS) are of pressing global need because of their detrimental human health effects, such as cancer, birth defects, and hormone imbalance. Sensitive, selective, and easy-to-use real-time sensors to monitor and detect PFAS and sorbents to extract them are critical to meeting government-mandated environmental concentrations. In this work, we combine all-atom molecular dynamics simulations, enhanced sampling, deep representational learning, and Bayesian optimization to perform high-throughput virtual screening for highly sensitive and selective molecular probes. Our molecular design space consists of 3850 linear hydrocarbon chains with varying degrees of halogenation with and without amine- and phosphine-based headgroups. By employing a data-driven search process, we efficiently explore the molecular design space to optimize the sensitivity to perfluorooctanesulfonic acid (PFOS) as a prototypical PFAS analyte and selectivity relative to a sodium dodecyl sulfate (SDS) interferent. We calculate 504 Gibbs free energies of probe-analyte and probe-interferent interactions and identify probes with PFOS association free energies of up to (-ΔG PFOS ) = 9.8 ± 0.2 kJ/mol and selectivities relative to SDS of (-ΔΔG PFOS–SDS ) = 3.1 ± 1.5 kJ/mol. A C 11 Br 23 P(CH 3 ) 2 probe containing 11 backbone brominated carbons and a tertiary phosphine headgroup possesses the most sensitive binding constant to PFOS within the defined search space of K b PFOS = 177.4 ± 12.7, and a semibrominated probe C 5 H 11 C 7 Br 14 N(CH 3 ) 2 containing 12 backbone carbons and a tertiary amine headgroup possesses the highest selectivity relative to SDS of K b PFOS /K b SDS = 4.6 ± 1.7. A retrospective analysis of our data to extract interpretable design rules reveals that the sensitivity of linear hydrogenated probes increases by approximately 1 kJ/mol per C–C bond. The addition or removal of halogen atoms and amine or phosphine headgroups produces nonmonotonic changes in both sensitivity and selectivity with changes to the sensitivity of up to 2.5 kJ/mol. Finally, this work places empirical limitations on the performance of a wide range of linear probes for PFOS detection and offers a generic strategy for high-throughput computational screening to promote selective and sensitive binding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗