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DOE OSTI2023

Surface Merging Technique to Design GA-Optimized Heat Sinks

High-power density inverters require efficient and small heat dissipation systems. For liquid cooling systems, an effective heat sink design is important to enable higher heat transfer and keep the pressure drop within reasonable limits. A heat sink geometry generated from an extruded, 1D fast Fourier transform can achieve more even temperature distribution and improved heat transfer than a conventional heat sink. Building on this concept, this paper proposes a new heat sink geometry creation algorithm. Instead of one plane profile being extruded, multiple plane profiles, each created from the fast Fourier transform method, are subsequently merged by smooth surfaces along the flow direction of the heat sink. Thus, a 3D heat sink geometry is created that enables 3D coolant flow and efficient heat transfer. The volume of this design was reduced by 50% compared with pin fin heat sinks. Compared with extruded 1D fast Fourier transform heat sinks, the proposed design showed an approximately 5% device temperature reduction and a 20% pressure drop reduction.

Barua, Himel↗

DOE OSTI2025

Kinetics of amorphous defect phases measured through ultrafast nanocalorimetry

Recognition of the role of extended defects on local phase transitions has led to the conceptualization of the defect phase, localized thermodynamically stable interfacial states that have since been applied in a myriad of material systems to realize significant enhancements in material properties. Here, we explore the kinetics of grain boundary confined amorphous defect phases, utilizing the high temperature and scanning rates afforded by ultrafast differential scanning calorimetry to apply targeted annealing/quenching treatments at high rates capable of capturing the kinetic behavior. Four Al-based nanocrystalline alloys, including two binary systems, Al–Ni and Al–Y, and two ternary systems, Al–Mg–Y and Al–Ni–Y, are selected to probe the materials design space (enthalpy of mixing, enthalpy of segregation, chemical complexity) for amorphous defect phase formation and stability, with correlative transmission electron microscopy applied to link phase evolution and grain stability to nanocalorimetry signatures. A series of targeted isothermal annealing heat treatments is utilized to construct a Time–Temperature-Transformation curve for the Al–Ni system, from which a critical cooling rate of 2400 °C/s was determined for the grain boundary confined disordered-to-ordered transition. Finally, a thermal profile consisting of 1000 repeated annealing sequences was created to quantify the recovery of the amorphous defect phase following sequential annealing treatments, with results indicating remarkable microstructural stability after annealing at temperatures above 90% of the melting temperature. This work contributes to a deeper understanding of grain boundary localized thermodynamics and kinetics, with potential implications for the design and optimization of advanced materials with enhanced stability and performance.

Amorphous defect phases↗

DOE OSTI2026

Agentic traffic intelligence: Augmented human-in-the-loop scenario generation for microscopic traffic simulation

Traditional microscopic traffic simulation generation often relies on static datasets and manual design, limiting its ability to simulate complex conditions easily. This paper presents a novel framework, Agentic Traffic Intelligence, which combines human approval large language models (LLMs), the Real-Twin tool, and multi-agent systems to perform realistic microscopic traffic simulation scenario generation. The proposed framework incorporates human-in-the-loop (HIL) control, retrieval-augmented generation (RAG), and multi-agent control mechanisms. HIL mechanisms are used to guide multiple LLMs focused on attributes for microscopic simulation generation and to improve the interpretability and transparency of LLM execution for users. RAG enhances context extraction by dynamically integrating external knowledge sources for traffic scenario generation foundations. A multi-agent architecture with supervisory control coordinates the interaction of simulation components, including traffic simulators, control logic, and calibration tools. This enables the synthesis of simulation-ready scenarios that reflect dynamic demand profiles and behavior controls. Furthermore, the framework fuses multisource traffic data with unstructured context and supports iterative refinement through interactive user feedback. Validated through microscopic simulation using Simulation of Urban Mobility, the generated scenarios demonstrate high-fidelity network generation with inflow and turn movement and behavioral calibration, offering a robust and efficient tool for stress-testing and optimizing urban mobility systems.

Hierarchical multi-agent control↗

DOE OSTI2021

Filament-induced breakdown spectroscopy signal enhancement using optical wavefront control

Filament-induced breakdown spectroscopy (FIBS) is an analytical method that holds significant promise for remote sensing. In FIBS, it is desirable to maximize the intensity and improve the reproducibility of a selected spectroscopic feature. Here, we demonstrate the use of wavefront control in conjunction with a genetic algorithm in FIBS of metallic copper and show that this approach can increase the efficacy of filament-induced breakdown signal production. Through wavefront optimization, we enhance the intensity of a chosen characteristic spectroscopic feature of copper by a factor of approximately 3 when performing filamentation over a 1-meter distance. The relative standard deviation of signal intensity is reduced from ~17% to ~12% after optimization. We find that modification of the wavefront by introduction of astigmatism and coma maximizes the signal intensity, and these aberrations appear in two distinct trials of the genetic algorithm. We compare these findings to previous work on multiple filament control and discuss the possible mechanisms that lead to signal enhancement associated with both the beam amplitude and phase profile. A broader use of wavefront control with feedback may improve the performance of FIBS in remote sensing applications.

42 ENGINEERING↗

DOE OSTI2018

A Novel Approach for Voltage Control in Electrical Power Distribution Systems

This paper proposes a novel approach for voltage control in 3-phase unbalanced distribution systems. The approach is based on the change of the magnetizing reactances of the voltage regulators in the system. We used an augmented Lagrangian-based optimization model to determine the optimal settings on a modified IEEE 123 Bus Test System with large PV penetration. Simulations were performed on a minute-based resolution either by controlling regulators or by controlling the magnetizing reactances of the regulators only. The simulation results presented and their comparison show that the control of the magnetizing reactances of the regulators may improve the voltage profile, and may be an addition or alternative to both traditional voltage control devices, such as capacitors, tap changers, and newer devices such as smart inverters.

Ceylan, Oguzhan↗

DOE OSTI2025

Electron Cyclotron Emission–Based Separatrix Identification in ITER with OMFIT Synthetic Modeling

Accurate determination of the separatrix location is essential for understanding edge plasma behavior and optimizing confinement in tokamaks, especially in next-generation devices such as ITER. In this study, a synthetic microwave diagnostics module was developed and implemented in the OMFIT framework to assess the feasibility of an electron cyclotron emission–based separatrix detection method in ITER plasmas. Simulations were carried out using ITER H-mode equilibrium scenarios with different plasma density profiles and different pedestal widths. Here, the results show that the electron emission temperature profiles consistently exhibit an inversion pattern near the edge, with a well-defined minimum point that could serve as a proxy for the separatrix location. However, unlike in the DIII-D, the minimum point in ITER is systematically offset by approximately 2 cm into the scrape-off layer, independent of density or pedestal width, which is within the radial resolution range (2 to 5 cm) determined by the 500-MHz channel spacing. While the method does not provide the exact separatrix location, it offers a reliable indicator of the boundary region and has potential applications for real-time boundary monitoring in ITER and other future fusion devices.

Electron cyclotron emission↗

DOE OSTI2019

Thermoanaerosceptrum fracticalcis gen. nov. sp. nov., a Novel Fumarate-Fermenting Microorganism From a Deep Fractured Carbonate Aquifer of the US Great Basin

Deep fractured rock ecosystems across most of North America have not been studied extensively. However, the US Great Basin, in particular the Nevada National Security Site (NNSS, formerly the Nevada Test Site), has hosted a number of influential subsurface investigations over the years. This investigation focuses on resident microbiota recovered from a hydrogeologically confined aquifer in fractured Paleozoic carbonate rocks at 863 – 923 meters below land surface. Analysis of the microorganisms living in this oligotrophic environment provides a perspective into microbial metabolic strategies required to endure prolonged hydrogeological isolation deep underground. Here we present a microbiological and physicochemical characterization of a deep continental carbonate ecosystem and describe a bacterial genus isolated from the ecosystem. Strain DRI-13 T is a strictly anaerobic, moderately thermophilic, fumarate-respiring member of the phylum Firmicutes . This bacterium grows optimally at 55°C and pH 8.0, can tolerate a concentration of 100 mM NaCl, and appears to obligately metabolize fumarate to acetate and succinate. Culture-independent 16S rRNA gene sequencing indicates a global subsurface distribution, while the closest cultured relatives of DRI-13 T are Pelotomaculum thermopropionicum (90.0% similarity) and Desulfotomaculum gibsoniae (88.0% similarity). The predominant fatty acid profile is iso-C 15:0 , C 15:0 , C 16:0 and C 14:0 . The percentage of the straight-chain fatty acid C 15:0 is a defining characteristic not present in the other closely related species. The genome is estimated to be 3,649,665 bp, composed of 87.3% coding regions with an overall average of 45.1% G + C content. Strain DRI-13 T represents a novel genus of subsurface bacterium isolated from a previously uncharacterized rock-hosted geothermal habitat. The characterization of the bacterium combined with the sequenced genome provides insights into metabolism strategies of the deep subsurface biosphere. Based on our characterization analysis we propose the name Thermoanaerosceptrum fracticalcis (DRI-13 T = DSM 100382 T = ATCC TSD-12 T ).

16S rRNA↗

DOE OSTI2024

Simple Scattering: Lipid nanoparticle structural data repository

Lipid nanoparticles (LNPs) are being intensively researched and developed to leverage their ability to safely and effectively deliver therapeutics. To achieve optimal therapeutic delivery, a comprehensive understanding of the relationship between formulation, structure, and efficacy is critical. However, the vast chemical space involved in the production of LNPs and the resulting structural complexity make the structure to function relationship challenging to assess and predict. New components and formulation procedures, which provide new opportunities for the use of LNPs, would be best identified and optimized using high-throughput characterization methods. Recently, a high-throughput workflow, consisting of automated mixing, small-angle X-ray scattering (SAXS), and cellular assays, demonstrated a link between formulation, internal structure, and efficacy for a library of LNPs. As SAXS data can be rapidly collected, the stage is set for the collection of thousands of SAXS profiles from a myriad of LNP formulations. In addition, correlated LNP small-angle neutron scattering (SANS) datasets, where components are systematically deuterated for additional contrast inside, provide complementary structural information. The centralization of SAXS and SANS datasets from LNPs, with appropriate, standardized metadata describing formulation parameters, into a data repository will provide valuable guidance for the formulation of LNPs with desired properties. To this end, we introduce Simple Scattering, an easy-to-use, open data repository for storing and sharing groups of correlated scattering profiles obtained from LNP screening experiments. Here, we discuss the current state of the repository, including limitations and upcoming changes, and our vision towards future usage in developing our collective knowledge base of LNPs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Planning Optimization for Inductively Charged On-demand Automated Electric Shuttles Project at Greenville, South Carolina

Wireless charging technology presents an ideal fit for autonomous electric vehicles for realizing a fully automated system (vehicle and charger). This paper presents a planning optimization analysis for a pilot project of in-route wireless charging infrastructure serving fixed-route on-demand shared automated electric shuttles (SAESs) at Greenville, South Carolina, USA. A single-objective non-linear mixed integer system planning optimization problem is formulated. A comprehensive cost model representing the overall inductively charged SAESs system is developed, considering road construction, power electronics and materials, traction battery, and installation costs. The optimization problem is solved to determine the best combination of the system key design parameters (number and allocations of wireless chargers, charging power level, track length and on-board battery capacity) that show the most cost-effective solution and allow the SAESs to achieve charge-sustaining operation. The planning platform incorporates representative simulated traffic data (driving speed and routes) for four SAESs in the Greenville using the Simulation of Urban Mobility tool. These data are fed to a vehicle powertrain model and a wireless charger power model to predict the battery power, energy and state-of-charge profiles, which are provided to the search algorithm to assess the design objectives under specific constraints. Finally, the results indicate that implementing high-power (100 kW) wireless charger at a few designated stops for fixed-route SAESs with the proper track length allows the vehicles to realize charge-sustaining operation, infinite range, and zero recharge downtime, with a significant reduction in the on-board battery (36%) and road coverage (69%), at minimum cost.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

An optimized search for dark matter in the galactic halo with HAWC

The Galactic Halo is a key target for indirect dark matter detection. The High Altitude Water Cherenkov (HAWC) observatory is a high-energy (~300 GeV to >100 TeV) gamma-ray detector located in central Mexico. HAWC operates via the water Cherenkov technique and has both a wide field of view of ~ 2 sr and a >95% duty cycle, making it ideal for analyses of highly extended sources. We made use of these properties of HAWC and a new background-estimation technique optimized for extended sources to probe a large region of the Galactic Halo for dark matter signals. With this approach, we set improved constraints on dark matter annihilation and decay between masses of 10 and 100 TeV. Due to the large spatial extent of the HAWC field of view, these constraints are robust against uncertainties in the Galactic dark matter spatial profile.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Divertor detachment in the pre-fusion power operation phase in ITER during application of resonant magnetic perturbations

Detachment of the divertor plasma during application of resonant magnetic perturbation (RMP) fields is evaluated for hydrogen H-mode plasma during the first pre-fusion power operation (PFPO-1) phase in ITER by 3D plasma boundary modelling with EMC3–EIRENE. Plasma response effects from a linearized, resistive, single fluid MHD model are discussed, which includes partial screening of the externally applied field—but also field amplification near the separatrix. Furthermore, this field amplification is found to play a pivotal role for the magnetic footprint on the divertor targets, but is sensitive to model parameters. Extensions of the footprint beyond the straight portions of the ITER vertical divertor targets, optimized for high stationary heat flux handling, may be possible depending on the level of toroidal rotation in the plasma. Exhaust from the bulk plasma is guided by the helical corrugations (lobes) of the perturbed separatrix, and this results in an upstream heat flux that is distributed over these lobes with lower peak values than in the typical radial heat flux profiles seen in the absence of magnetic perturbations. As a consequence, an earlier onset (with respect to the upstream density) of detachment is found in the traditional strike zone when RMPs are applied, but secondary, non-axisymmetric strike locations appear—and those remain attached at temperatures above 10 eV. Neon seeding can mitigate these non-axisymmetric heat loads, but this becomes less efficient for large magnetic footprints.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Development of a high-temperature Inconel 625 heat exchanger by model design and binder jetting additive manufacturing

A nickel-based Inconel 625 superalloy heat exchanger for high-temperature applications was developed via binder jetting additive manufacturing. The material properties were characterized first on printed and sintered parts. Two sintering temperatures were used to investigate the effects of the temperature on densification and microstructure. For channel geometry design, the heat transfer capabilities of the heat exchanger were optimized for the cross-section geometry of fluid flow channels in a counterflow configuration, and a stress analysis was conducted to investigate the effects of channel geometry. After headers were incorporated into the heat exchanger as a one-piece component, a prototype was printed. A complete depowdering was achieved via compressed air blowing, and sintering was performed with the developed profile. Ultimately, a one-piece heat exchanger with a nearly full density was obtained. Heat transfer tests were performed on this unit, and the results were compared with those from the simulations. In this study, systematic processes were developed for an additively manufactured Inconel-based heat exchanger for high-pressure, high-temperature heat transfer applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Experimental study of energy-dependent angular broadening of MeV electron beams for high-resolution imaging in thick samples

In scanning transmission electron microscopy (STEM), spatial resolution is primarily influenced by the projected size of the electron probe within the specimen. In thin samples, a large semi-convergence angle enables a tightly focused beam and sub-nanometer resolution. However, in thick specimens, resolution is fundamentally limited by transverse beam broadening from multiple large-angle scattering events—for example, a probe with 10 mrad angular divergence can broaden by ∼100 nm over a 10 μm path. Since this broadening scales inversely with beam energy, MeV-STEM offers a promising route for high-resolution imaging in thick materials. To quantitatively assess this effect, we performed high-precision measurements at UCLA’s PEGASUS beamline, characterizing beam divergence and intensity profiles for 3–8 MeV electrons transmitted through a wedged-silicon sample of varying thickness. Our results reconcile discrepancies among analytical models and validate Monte Carlo simulations. Here, we find that increasing beam energy from 3.0 to 5.8 MeV reduces angular broadening by a factor of 2.6, with diminishing returns observed at 7.6 MeV. These findings provide a quantitative framework for optimizing MeV-STEM parameters in high-resolution imaging of thick biological and microelectronic specimens, and for guiding beam energy selection in other advanced imaging modes beyond STEM.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Integrated control of individual plasma scalars with simultaneous neoclassical tearing-mode suppression

A novel integrated-control architecture has been tested in nonlinear, one-dimensional simulations using the control-oriented transport simulator (COTSIM©) and in DIII-D experiments. Integrated architectures that can perform continuous-mission control while also handling off-normal events will be vital in future reactor-grade tokamaks. Continuous-mission controllers for individual magnetic and kinetic scalars (thermal stored-energy (W), volume-average toroidal rotation (Ω Φ ), and safety factor profile (q) at different spatial locations) have been integrated in this work with event-triggered neoclassical tearing-mode (NTM) suppression controllers by combining them into an architecture augmented by a supervisory and exception handling (S&EH) system and an actuator management (AM) system. Here, the AM system, which enables the integration of competing controllers, solves in real time a nonlinear optimization problem that takes into account the high-level control priorities dictated by the S&EH system. The resulting architecture offers a high level of integration and some of the functionalities that will be required to fulfill the advanced-control requirements anticipated for ITER. Initial simulations using COTSIM suggest that the plasma performance and its MHD stability may be improved under integrated feedback control. In addition, the integrated-control architecture has been implemented in the DIII-D plasma control system and tested experimentally for the first time ever in DIII-D in a high-q min scenario, which is a candidate for steady-state operation in ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Practical benzylation of N,N -substituted ethanolamines related to chemical warfare agents for analysis and detection by Electron Ionization Gas Chromatography-Mass Spectrometry

The benzylation of three, low-molecular weight N,N-disubstituted ethanolamines related to chemical warfare agents (CWAs) to furnish derivatives with improved Gas Chromatography-Mass Spectrometry (GC-MS) profiles is described. Due to their low molecular weight and polar nature, N,N-disubstituted ethanolamines are notoriously difficult to detect by routine GC-MS analyses during Organisation for the Prohibition of Chemical Weapons (OPCW) proficiency tests (PTs), particularly in scenarios when they are present at low levels (~1-10 ppm) amidst more abundant interferences. Our studies revealed that the optimal derivatization conditions involved the treatment of the ethanolamine with benzyl bromide in the presence of an inorganic base (e.g., Na 2 CO 3 ) in dichloromethane at 55 °C for 2 hours. This optimized set of conditions were then successfully applied to the derivatization of N,N-dimethylethanolamine, N,N-diethylethanolamine and N,N-diisopropylethanolamine present separately at 1 and 10 μg/mL concentrations in a glycerol-rich matrix sample featured in the 48 th OPCW PT. The benzylated derivatives of the three ethanolamines possessed retention times long enough to clear the massive glycerol-containing matrix interferences. In conclusion, the protocol herein is introduced as an alternative method for derivatization of these CWA and pharmaceutically important species and should find broad applicability in laboratories where their routine forensic analysis is carried out.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Modeling the Pseudomonas Sulfur Regulome by Quantifying the Storage and Communication of Information

ABSTRACT Bacteria are not simply passive consumers of nutrients or merely steady-state systems. Rather, bacteria are active participants in their environments, collecting information from their surroundings and processing and using that information to adapt their behavior and optimize survival. The bacterial regulome is the set of physical interactions that link environmental information to the expression of genes by way of networks of sensors, transporters, signal cascades, and transcription factors. As bacteria cannot have one dedicated sensor and regulatory response system for every possible condition that they may encounter, the sensor systems must respond to a variety of overlapping stimuli and collate multiple forms of information to make “decisions” about the most appropriate response to a specific set of environmental conditions. Here, we analyze Pseudomonas fluorescens transcriptional responses to multiple sulfur nutrient sources to generate a predictive, computational model of the sulfur regulome. To model the regulome, we utilize a transmitter-channel-receiver scheme of information transfer and utilize principles from information theory to portray P. fluorescens as an informatics system. This approach enables us to exploit the well-established metrics associated with information theory to model the sulfur regulome. Our computational modeling analysis results in the accurate prediction of gene expression patterns in response to the specific sulfur nutrient environments and provides insights into the molecular mechanisms of Pseudomonas sensory capabilities and gene regulatory networks. In addition, modeling the bacterial regulome using the tools of information theory is a powerful and generalizable approach that will have multiple future applications to other bacterial regulomes. IMPORTANCE Bacteria sense and respond to their environments using a sophisticated array of sensors and regulatory networks to optimize their fitness and survival in a constantly changing environment. Understanding how these regulatory and sensory networks work will provide the capacity to predict bacterial behaviors and, potentially, to manipulate their interactions with an environment or host. Leveraging the information theory provides useful quantitative metrics for modeling the information processing capacity of bacterial regulatory networks. As our model accurately predicted gene expression profiles in a bacterial model system, we posit that the information theory-based approaches will be important to enhance our understanding of a wide variety of bacterial regulomes and our ability to engineer bacterial sensory and regulatory networks.

Larsen, Peter E.↗

DOE OSTI2021

Control of the Plasma-Material Interface for Long Pulse Optimization in the Experimental Advanced Superconducting Tokamak (EAST) (Final Report)

This project involved a collaborative effort, led by Dr. Rajesh Maingi of Princeton Plasma Physics Laboratory, to understand and control the plasma-material interface to improve long pulse discharge control and performance in the EAST devices. The focus is on long pulse recycling control and optimization, which can be challenging because of their broad range of materials used for plasma-facing components (PFC) and wall conditioning techniques. The purpose of the EAST device is to demonstrate long-pulse, stable, high performance plasma operation, providing a test-bed for key physics and technology issues for next step devices. As part of these tests, EAST has deployed carbon for the lower divertor PFC, tungsten for the upper divertor, and molybdenum for the main wall. In addition wall coatings are deployed for long pulse recycling control: lithium (Li) via several delivery tools, boronization, and recently also siliconization; for example, in 2013, a layer of SiC was deposited on all of the graphite tiles. Oxygen is also present at trace levels, making for a complex mix of materials and plasma-materials interactions (PMI). This mix of materials and the limited durability of wall coatings, coupled to partially optimized cryo-pumping, lead to evolution of the recycling off the PFCs, which restricts the duration of stationary, high performance, long pulse discharges. Comparing the wall conditioning techniques, Li enables the highest energy confinement and lowest recycling for the longest duration, while also suppressing ELMs in certain discharges. More specifically, research activities at the University of Tennessee focused on heat flux profile measurements in EAST, modeling the surface response, including the bonding energetics and chemical interactions between Li with carbon, tungsten, hydrogen and impurities, in addition to post situ experimental characterization and analysis of the divertor plasma facing components in EAST. This final report describes the overall progress within each of these tasks at the University of Tennessee within the project.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Efficient prediction of concentrating solar power plant productivity using data clustering

Concentrating solar power (CSP) plants convert solar energy to electricity and can be deployed with a thermal storage capability to shift electricity generation from time periods with available solar resource to those with high electricity demand or electricity price. Rigorous optimization of plant design and operational strategies can improve the market-competitiveness and commercial viability; however, such optimization may require hundreds of annual performance simulations, each of which can be computationally expensive when including considerations such as optimization of dispatch scheduling, sub-hourly time resolution, and stochastic effects due to uncertain weather or electricity price forecasts. This paper proposes a methodology to reduce the computational burden associated with simulation of electricity yield and revenue for CSP plants over a single- or multi-year period. Data-clustering techniques are employed to select a small number of limited-duration time blocks for simulation that, when appropriately weighted, can reproduce generation and revenue over a single year or within each year of a multi-year period. After selection of appropriate data features and weighting factors defining similarity between time-series profiles, the methodology captured annual revenue within 2.3%, 1.7%, or 1.2% using simulation of 10, 30, or 50 three-day exemplar time blocks, respectively, for each of three single-year location/weather/market scenarios and five plant configurations ranging from low to high solar multiple and storage capacity. When applied to multi-year datasets, the proposed methodology can capture inter-year variability that is unavailable from typical meteorological year (TMY) datasets while simultaneously requiring simulation of less than a single year of data.

14 SOLAR ENERGY↗