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DOE OSTI2022

Symmetry-specific orientational order parameters for complex structures

A comprehensive framework of characterizing complex self-assembled structures with a set of orientational order parameters is presented. It is especially relevant in the context of using anisotropic building blocks with various symmetries. Two classes of tensor order parameters are associated with polyhedral nematic and bond orientational order. For the latter, a variation of classical bond order parameters (BOPs) is introduced, which takes advantage of the symmetry of constituent particles and/or expected crystalline phases. These symmetrized BOPs can be averaged over an entire system or assigned locally to an individual bond. By combining that with the bond percolation procedure, one is able to identify coherent domains within a self-assembled structure. As a demonstration of the proposed framework, we apply it to a simulated hybrid system that combines isotropic and patchy particles with octahedral symmetry. In conclusion, not only does the methodology allow one to identify individual crystalline domains but also it detects coherent clusters of a peculiar compact amorphous structure that is not space-filling and lacks any long-range order.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Impact assessment of geomagnetic induced current neutral blocking devices with power electronics sources on distance relay for 230 kV transmission lines

Electrical grids increased the integration of power electronics sources onto transmission lines. In addition, recent reports show a significant rise in geomagnetic storms occurring in 2024. These geomagnetic storms can affect transmission lines by inducing electrical currents within them, potentially causing power outages due to overloaded power transformers. Geomagnetic induced current neutral blocking devices (GIC-NBDs) are capacitors on the ground of wye power transformers, to avoid damage caused by geomagnetic storms. The integration of distance relays and transmission lines with power electronics sources and GIC-NBDs needs to be studied to observe if GIC-NBDs and power electronics sources could adversely affect operation of the electrical grid. In this analysis, the effect of 2 MW power electronics sources and GIC-NBDs on distance relays is assessed for different 230 kV transmission line lengths in radial and nonradial power systems. The simulations measured the apparent impedances, with different electrical faults. Results for a typical 2,650 μF GIC-NBD application were presented on impedance plots, and the distance relay model operations were assessed. In conclusion, the tests for radial and nonradial power systems showed the behavior of the distance elements and source impedance ratios, assessing the effect of power electronics sources and GIC-NBDs on 230 kV transmission lines.

Distance relays↗

DOE OSTI2024

Simulation & Analysis of the Hydronic Shell Retrofit System as a Solution for Deep Energy Retrofits and Electrification of Large Multifamily Housing Communities in Cold Climate

Among 32 million multi-family buildings in the United States, approximately 42% have poor or no insulation. Envelope retrofits of these buildings will provide thermal resiliency and enable a pathway to electrification of space heating systems as a result of improved thermal performance. Hydronic Shell (HS) is a technology which combines an insulated retrofit panel with a heating, ventilation and air-conditioning (HVAC) thus enabling both envelope retrofit and space heating electrification. In this study, we used whole building energy simulation to evaluate energy impact of multi-family building retrofit with hydronic shell system. The simulation was performed for four locations of New York, Syracuse, Chicago and Boston. The results from the simulation showed more than 66% cooling energy reduction and more than 88% heating energy reduction from Hydronic Shell retrofit compared to Baseline building in all four locations. This reduction in energy consumption resulted in up to 219 MT reduction in annual CO2 emission. The cost reduction per floor area achieved from HVAC energy consumption reduction using Hydronic Shell retrofit was 0.66 to 0.99 $\$$/ft 2 . The results also showed higher percentage of heating energy reduction comes from the envelope only retrofit and higher percentage of cooling energy reduction comes from the retrofit HVAC system for the four locations under study.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Quantum Information for Fusion Energy Sciences (Final Technical Report)

The simulation of plasma dynamics is a critical area of Fusion Energy Sciences (FES) due to it’s usefulness in predicting, controlling, and confining plasmas in the context of potential fusion reactors. The simulation of plasmas is a computationally difficult problem in both classical and quantum physics, motivating investigation into the potential of quantum computers to simulate these systems. This project took several concrete steps towards this goal by developing tools for improving the control, characterization, and calibration of quantum gates on a superconducting quantum computer, developing error suppression and mitigation tools to reduce errors on the quantum computer, and utilizing these advancements to simulate reduced models of plasma dynamics on the quantum computer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Fabricated devices for performing bacterial-fungal interaction experiments across scales

Diverse and complex microbiomes are found in virtually every environment on Earth. Bacteria and fungi often co-dominate environmental microbiomes, and there is growing recognition that bacterial-fungal interactions (BFI) have significant impacts on the functioning of their associated microbiomes, environments, and hosts. Investigating BFI in vitro remains a challenge, particularly when attempting to examine interactions at multiple scales of system complexity. Fabricated devices can provide control over both biotic composition and abiotic factors within an experiment to enable the characterization of diverse BFI phenotypes such as modulation of growth rate, production of biomolecules, and alterations to physical movements. Engineered devices ranging from microfluidic chips to simulated rhizosphere systems have been and will continue to be invaluable to BFI research, and it is anticipated that such devices will continue to be developed for diverse applications in the field. This will allow researchers to address specific questions regarding the nature of BFI and how they impact larger microbiome and environmental processes such as biogeochemical cycles, plant productivity, and overall ecosystem resilience. Devices that are currently used for experimental investigations of bacteria, fungi, and BFI are discussed herein along with some of the associated challenges and several recommendations for future device design and applications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Certification and prediction of post-disturbance states in dynamic security assessment

Dynamic security assessment usually involves the simulation of system dynamics under large disturbances. The instant large disturbance occurs, the post-disturbance state of the system could deviate significantly from the pre-disturbance one. It is desirable and necessary to develop an efficient method to certify the existence of state and predict the approximate post-disturbance state because: (1) faster warning can be made in online assessment; and (2) the dynamic simulator can be given better initial values to calculate precise solutions, which prevents convergence failure brought on by poor initial values. We propose a novel approach for efficiently certifying and predicting the post-disturbance states in dynamic security assessment. Based on the fixed-point power flow mapping approach applied to salient pole generator models, the criterion for determining the existence and uniqueness of the post-disturbance solution is derived, and the bounds of post-disturbance solution can be rigorously characterized.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Reactive particle-tracking solutions to a benchmark problem on heavy metal cycling in lake sediments

Geochemical systems are known to exhibit highly variable spatiotemporal behavior. This may be observed both in non-smooth concentration curves in space for a single sampling time and also in variability between samples taken from the same location at different times. However, most models that are designed to simulate these systems provide only single-solution smooth curves and fail to capture the noise and variability seen in the data. We apply a recently developed reactive particle-tracking method to a system that displays highly complex geochemical behavior. When the method is made to most closely resemble a corresponding Eulerian method, in its unperturbed form, we see near-exact match between solutions of the two models. More importantly, we consider two approaches for perturbing the model and find that the spatially-perturbed condition is able to capture a greater degree of the variability present in the data. This method of perturbation is a task to which particle methods are uniquely suited and Eulerian models are not well-suited. Additionally, because of the nature of the algorithm, noisy spatial gradients can be highly resolved by a large number of mobile particles, and this incurs negligible computational cost, as compared to expensive chemistry calculations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Grating Polarizers at 170 GHz for ECRH Systems: Low Power Tests and Simulations

The elliptical polarization produced by a pair of sinusoidally profiled miter-bend grating polarizers has been measured experimentally and found to be in excellent agreement with theory. The polarizers were designed to be used at 170 GHz in the miter bends of a 63.5 mm corrugated metallic waveguide for creating the arbitrary elliptically polarized microwave beam needed for electron cyclotron resonance heating of plasma. Using a vector network analyzer to generate a linearly polarized HE11 incident mode, each polarizer was individually tested to measure the rotation α and ellipticity β of the elliptically polarized reflected microwave beam as a function of the grating rotation angle. The grating polarizers were then tested together to measure the elliptical polarization as a function of the angles of the combination of the two polarizers arranged sequentially on the transmission line. The map of the ellipticity versus grating angles agreed very well with numerical simulations using high-frequency structure simulator. Numerical simulations show that up to eight combinations of rotation angles of the two grating polarizers can provide the same ellipticity but with the varying ohmic loss, thus allowing the choice of settings to minimize the ohmic loss, a necessary consideration to minimize heating effects in megawatt power level systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Robust Restoration From Cyber-Physical Attacks in Active Distribution Grids With Grid-Edge IBRs

The inverter-based resources (IBRs) have enabled the integration of renewable energy at the grid edge with enhanced control capabilities to support the reliable operation of power grids. Different control frameworks, such as hierarchical or distributed architecture, have been proposed with the expansion of cyber networks for real-time monitoring and control. This evolution of critical infrastructure into cyber-physical systems also brings more vulnerabilities for the broadened attack surfaces, and significantly increases the possibility of physical system failures or outages caused by cyberattacks. Among tremendous efforts in the defense-in-depth approach, it remains challenging to provide prompt detection and accurate location of attack entry points or paths. Therefore, the prevailing restoration framework may struggle to fully consider the cyber-physical interdependence, successfully isolate the compromised cyber and physical components, and safely recover the systems without the potential risks leading to secondary outages. This paper is motivated to develop a cyber-physical restoration framework for distribution grids to recover from cyber attacks by harnessing grid-edge IBRs. The framework is first built on the operational guidelines of IBRs considering the compromised cyber layer. Then, an ambiguity set is established to represent the uncertainty of attack scenarios and their possibility levels. Next, a distributionally robust optimization model is developed to provide the optimal load restoration strategy across all scenarios. The effectiveness of the proposed model is demonstrated through various use cases on the modified IEEE 13-node and 123-node test systems. Finally, simulation results demonstrate the effectiveness and advancement of developed post-attack restoration strategies.

Cybersecurity↗

DOE OSTI2024

OC6 project Phase IV: validation of numerical models for novel floating offshore wind support structures

Abstract. This paper provides a summary of the work done within Phase IV of the Offshore Code Comparison Collaboration, Continued with Correlation and unCertainty (OC6) project, under International Energy Agency Wind Technology Collaboration Programme Task 30. This phase focused on validating the loading on and motion of a novel floating offshore wind system. Numerical models of a 3.6 MW horizontal-axis wind turbine atop the TetraSpar floating support structure were compared using measurement data from a 1:43-Froude-scale test performed in the University of Maine's Alfond Wind–Wave (W2) Ocean Engineering Laboratory. Participants in the project ran a series of simulations, including system equilibrium, surge offsets, free-decay tests, wind-only conditions, wave-only conditions, and a combination of wind and wave conditions. Validation of the models was performed by comparing the aerodynamic loading, floating support structure motion, tower base loading, mooring line tensions, and keel line tensions. The results show a relatively good estimation of the aerodynamic loading and a reasonable estimation of the platform motion and tower base fore–aft bending moment. However, there is a significant dispersion in the dynamic loading for the upwind mooring line. Very good agreement was observed between most of the numerical models and the experiment for the keel line tensions.

17 WIND ENERGY↗

DOE OSTI2023

Exploring strongly correlated quantum spin systems with quantum computers

At inception, quantum annealing leveraged quantum mechanics for classical optimization tasks. However, as machine coherence increases, the realization of quantum spin systems has emerged as an even more fruitful application of this computational model. Alternatives to the standard gate model deserve exploration, to achieve useful quantum advantage via analog quantum computing. The recent demonstration of so-called coherent quantum annealing with 1,000s of qubits, further expands the potential for this hardware to explore quantum system dynamics where the effects of quantum fluctuations can be carefully controlled and observed directly. Implementing existing celebrated spin models—or in fact new and dedicated ones—into quantum annealers will lead to observation and detection of quantum phenomena not yet observed, or not visualized directly, in experimental physics laboratories. Rather than computing or simulating quantum systems, these quantum computers allow one to simply build quantum systems, and experiment on them in an uniquely controlled way, with characterization down to the constitutive degree of freedom. This provides an unprecedented opportunity for understanding the physics of quantum spin systems. Keywords: Theoretical physics currently abounds of interesting theoretical spin models to explore frustration, strongly correlated spins, spin liquids, fractionalized excitations, and topological matter. However enticing, such models are generally only weak proxies for the properties of actual materials. In quantum annealers these models could be realized and experimented upon. Moreover, many more realistic models of such materials could be realized in quantum annealers. Employed in this way, quantum annealers provide an extraordinary versatile platform to explore quantum effects that are hard to find, detect, and characterize in natural materials.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Evaluation of phase change thermal storage in a cascade heat pump

Here this study proposes a low-global warming potential cascade heat pump system with integrated phase change material (PCM) for combined space heating and cooling. PCM is embedded in the intermediate heat exchanger that couples an outdoor R290 refrigerant circuit and an indoor CO 2 circuit. We used a clustering method to develop seasonally representative load and ambient temperature profiles for residential buildings in Minneapolis, Minnesota. We simulated the system peak shaving performance on the selected representative days, assuming three different PCM options including ice (0 °C), tetradecane (5.6 °C), and a commercially available PCM, SP9 (10.5 °C). The baseline was the same cascade system without thermal storage. We investigated the effect of both thermal energy storage capacity (kWh th ) and PCM transition temperature on system performance. The results show that higher thermal energy storage capacity shaves more electric energy until it reaches a maximum value set by the load characteristics of the building. SP9, with the highest transition temperature, shaves the most electric energy, while ice shaves the least. Moreover, ice has the highest charging cost, especially in the cooling season when the outdoor circuit has to operate at an evaporating temperature lower than 0 °C to make ice. Our results show that SP9 presents the lowest levelized cost of storage, closely followed by ice. A lower off-peak electricity rate benefits ice more than SP9 or tetradecane because ice has the largest charging cost penalty.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

NEAMS-Multiphysics MOOSE End Year Framework Activities FY20

The Multiphysics Object Oriented Simulation Environment (MOOSE) is a general finite element package meant for high performance solution of multiphysics problems in science and engineering. In this report, we present additions and enhancements to MOOSE funded by the Nuclear Engineering Advanced Modeling and Simulation (NEAMS) program. NEAMS-funded MOOSE framework library improvements include: expansion of support for multi-level multi-application restart; enhancement of coupling between native MOOSE applications and external libraries; addition of a sparse automatic differentiation (AD) container enabling non-local degree of freedom coupling; block-specific quadrature rules; further development of an eigenvalue executioner; faster setup of periodic boundary conditions; and creation of a mesh meta-data system streamlining simulation startup. Besides developing the framework library, NEAMS funds were used to overhaul a swath of important MOOSE infrastructure in order to substantially improve user experience. These critical infrastructure changes included adapting MOOSE to python 3, improving the test harness to catch race conditions, and most importantly transitioning MOOSE to use Conda, a globally known packaging system, that greatly eases software adoption.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Scaled melter testing of alternative reductants for Low-Activity Waste vitrification: Melter feed properties and processing behavior

This study examines the use of boron nitride (BN) and coke dust as alternative reductants for low-activity waste vitrification in scaled melter systems, intended to enhance operational flexibility at the Hanford Waste Treatment and Immobilization Plant. The baseline reductant, sucrose, while widely considered advantageous for glass production rates, produces challenging off gas emissions during processing. Early crucible-scale testing indicated that BN and coke effectively control foaming and glass redox, while significantly reducing acetonitrile emissions. Both real tank waste and simulant waste melter feeds were tested with BN and coke in this study. Rheological properties for melter feeds with both reductants were within operational limits, although the particle size of coke should be controlled and sufficient agitation is necessary to ensure smooth operations. While promising for handling and reduction of emissions, both simulant melter feeds demonstrated lower average glass production rates in the simulant melter system compared with sucrose. In the radioactive system, the rates were more comparable to previously measured low activity waste feeds on the order of 1285 kg m 2 day −1 for BN and 1671 kg m −2 day −1 for coke. Further scale-up testing is required to interpret the processing rates in the context of the full scale melter systems and evaluate the cost-benefit impact of these reductants on efficiency and sustainability.

Rigby, Jessica C. [Pacific Northwest National Labo↗

DOE OSTI2021

Scheduling strategies for the ESPRESSO follow-up of TESS targets

ABSTRACT Radial-velocity follow-up of stars harbouring transiting planets detected by TESS is expected to require very large amounts of expensive telescope time in the next few years. Therefore, scheduling strategies should be implemented to maximize the amount of information gathered about the target planetary systems. We consider myopic and non-myopic versions of a novel uniform-in-phase scheduler, as well as a random scheduler, and compare these scheduling strategies with respect to the bias, accuracy and precision achieved in recovering the mass and orbital parameters of transiting and non-transiting planets. This comparison is carried out based on realistic simulations of radial-velocity follow-up with ESPRESSO of a sample of 50 TESS target stars, with simulated planetary systems containing at least one transiting planet with a radius below 4R⊕. Radial-velocity data sets were generated under reasonable assumptions about their noise component, including that resulting from stellar activity, and analysed using a fully Bayesian methodology. We find the random scheduler leads to a more biased, less accurate, and less precise, estimation of the mass of the transiting exoplanets. No significant differences are found between the results of the myopic and non-myopic implementations of the uniform-in-phase scheduler. With only about 22 radial velocity measurements per data set, our novel uniform-in-phase scheduler enables an unbiased (at the level of 1 per cent) measurement of the masses of the transiting planets, while keeping the average relative accuracy and precision around 16 per cent and 23 per cent, respectively. The number of non-transiting planets detected is similar for all the scheduling strategies considered, as well as the bias, accuracy and precision with which their masses and orbital parameters are recovered.

Cabona, L.↗

DOE OSTI2026

NLR Core Modeling & Decision Support Capabilities: FASTSim, RouteE, T3CO & OpenPATH

This project is part of the program area to develop and improve core capabilities for the Energy-Efficient Mobility Systems (EEMS) program that enable research, development and deployment of advanced mobility solutions and enhance the EEMS Program's ability to address system-level transportation challenges. Advancements to the Future Automotive Systems Technology Simulator (FASTSim), Route Energy Prediction Model (RouteE), Transportation Technology Total Cost of Ownership (T3CO) and Open Platform for Agile Trip Heuristics (OpenPATH) core capabilities under this project supports the overall EEMS Program goals to effectively evaluate energy and mobility impacts of future transportation technologies and services, and to identify the most promising pathways to reduce transportation costs and environmental harms, and to improve mobility access. This presentation was prepared for the 2026 Annual Merit Review of this project.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Distribution of Infiltration in the 216-U-10 and 216-B-3 Pond Systems 1944-1997

A modeling system to simulate fate and transport of contaminant plumes in groundwater beneath the Central Plateau to support the Cumulative Impact Evaluation (CIE) and Composite Analysis (CA) is being developed. The CIE will evaluate the cumulative effect of multiple Central Plateau radiological and chemical sources on groundwater quality (DOE/RL-2018-69, Cumulative Impact Evaluation Technical Approach Document ). This will enable cleanup decisions to be evaluated in the context of all Central Plateau waste sites and existing groundwater conditions. The CA evaluates the cumulative effect of all sources of radioactive materials on radiological dose to future members of the public (DOE/RL-2018-60, Annual Status Report (FY 2018): Composite Analysis of Low Level Waste Disposal in the Central Plateau of the Hanford Site ). Fate and transport modeling will be used to forecast future groundwater concentrations for both the CIE and CA. The CIE/CA subsurface modeling system is divided into source (inventory), vadose zone, and saturated zone facets. Source inventory is a necessary input to the vadose zone facet, and releases from the vadose zone to groundwater are inputs to the saturated zone facet. The vadose zone facet simulates historical and future releases from the vadose zone to groundwater for both liquid waste and solid waste disposal sites. Effluent release volumes and radionuclide inventory estimates for liquid waste sites are contained in ECFHANFORD- 17-0079, Hanford Soil Inventory Model (SIM-v2) Calculated Radionuclide Inventory of Direct Liquid Discharges to Soil in the Hanford Site’s 200 Areas , herein referred to as SIM-v2. The liquid waste sites in SIM-v2 include the 216-B-3 Pond near 200 East Area and the 216-U-10 Pond in 200 West Area. The 216-B-3 Pond system consisted of a main pond and 3 expansion lobes that were operational during overlapping time periods. It also included influent ditches, but these are not listed as liquid waste sources in SIM-v2 and are not included in the CIE/CA modeling. The total effluent volume released to the pond system was measured, but the partitioning of this volume to the various expansion lobes was not determined and is not accounted for in SIM-v2. Regarding the 216-U-10 Pond, it received water from several influent ditches. The pond and the influent ditches are listed as liquid waste sites in SIM-v2 and are included as sources in the CIE/CA modeling. Because water in the ditches flowed into the pond, only a portion of the effluent volumes and contaminant inventories assigned to the ditches in SIM-v2 infiltrated from the ditches. Thus, partitioning of infiltration and contaminant inventories between the ditches and the pond is not fully accounted for in SIM-v2. Further, some of the water in the 216-U-10 Pond entered overflow ditches and the amount of this overflow was not recorded and is not accounted for in SIM-v2. Thus, the purpose of this Environmental Calculation File (ECF) is to partition the infiltration of wastewater and contaminant inventory between the main pond and each expansion lobe of the 216-B-3 Pond system, and to partition the infiltration of wastewater and contaminant inventory between the ditches and pond of the 216-U-10 Pond system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Deep Reinforcement Learning Based Volt-VAR Optimization in Smart Distribution Systems

This paper develops a model-free volt-VAR optimization (VVO) algorithm via multi-agent deep reinforcement learning (DRL) in unbalanced distribution systems. This method is novel since we cast the VVO problem in distribution networks to an intelligent deep Q-network (DQN) framework, which avoids solving a specific optimization model directly when facing time-varying operating conditions in the systems. We consider statuses/ratios of switchable capacitors, voltage regulators, and smart inverters installed at distributed generators as the action variables of the agents. A delicately designed reward function guides these agents to interact with the distribution system, in the direction of reinforcing voltage regulation and power loss reduction simultaneously. The forward-backward sweep method for radial three-phase distribution systems provides accurate power flow results within a few iterations to the DRL environment. The proposed method realizes the dual goals for VVO. We test this algorithm on the unbalanced IEEE 13-bus and 123-bus systems. Numerical simulations validate the excellent performance of this method in voltage regulation and power loss reduction.

41 EE - Solar Energy Technologies Office (EE-4S)↗