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DOE OSTI2021

Fuzzified PaCcET for Economic-Emission Scheduling of Microgrids

In this paper, a new approach is proposed to solve a multi-objective economic-emission scheduling problem in microgrids (MGs) by simultaneously minimizing the energy and emission costs of the MG with various distributed energy resources (DERs). The proposed approach is an extension of a computationally effective multiobjective optimization technique, Pareto concavity elimination transformation (PaCcET). The proposed approach, referred to as Fuzzified-PaCcET, employs a fuzzy logic controller to dynamically revise crossover and mutation rates in the original PaCcET leading to the faster convergence of the solution. The proposed approach finds the best Pareto front, also referred to as a Non-dominated set (NDS) of solutions, instead of finding a single optimal solution. In order to find the solutions on concave areas of the Pareto front, an iterative objective space transformation is performed in the PaCcET algorithm to allow a linear combination of objective functions (in the transformed objective space). The proposed Fuzzified-PaCcET-based scheduling is implemented on a MG with various dispatchable and non-dispatchable DERs to find the set of optimal solutions according to the total fuel cost of DERs, as well as the most optimum environmental cost. In order to extract the best compromise solution (BCS) among NDS of solutions, a fuzzy-based method is implemented. The comparison of the simulation results of the Fuzzified-PaCcET with that of PaCcET shows that Fuzzified-PaCcET can generate better solution with less computational burden.

Gautam, Mukesh↗

DOE OSTI2021

Fuzzified PaCcET for Economic-Emission Scheduling of Microgrids

42 ENGINEERING↗

DOE OSTI2024

Performance Demonstration of an Occupancy Sensor-enabled Integrated Solution for Commercial Buildings

Traditionally, a single-loop fixed-gain controller is applied to supply fan (SF) and cooling coil (CC) valve controls while a fixed-damper position control is applied to outdoor air (OA) damper control at air handling units (AHUs) in commercial buildings. With the increasing application of occupancy sensors, the information generated by occupancy sensors is applied to not only reduce the electricity loads from lighting and controllable plug loads, but also reset OA intake and minimum supply airflow setpoints. Meanwhile, these intermittent operation actions greatly elevate the dynamics of AHU systems, which may introduce unstable SF and CC valve operations and inaccurate OA flow control at AHUs and consequently degrade maximum energy efficiency gains. With virtual fan and valve flow meter technologies, two advanced controls, including cascade control and gain scheduling control, can be implemented on both the SF and CC valve, and an advanced control using a virtual OA flow meter can be implemented on OA damper integrated with occupancy sensors. The goal of this project is to demonstrate the savings, cost, and performance of an integrated solution that integrates the three advanced HVAC controls with occupancy sensors to allow accurate and stable AHU operations in real buildings. The project objectives are to: 1) develop and validate an advance SF control algorithm; 2) develop and validate an advanced CC valve control algorithm; 3) validate an algorithm to implement a virtual OA flow meter; and 4) demonstrate the savings, cost, and performance of the integrated solution in real buildings. The technical approaches are to: 1) select a test system at the University of Oklahoma; 2) develop and implement the algorithms of advanced SF and CC valve controls and validate the performance; 3) develop and implement the advanced OA control using a virtual OA flow meter and validate the performance; 4) demonstrate the savings, cost, and performance of the proposed integrated solution with and without three advanced HVAC controls; and 5) disseminate the project results through publications and presentations. For the SF control, both the gain scheduling and cascade controls can improve the fan energy performance by reducing the fan power during the transient period and the fan control performance at lower speeds by reducing fan speed variation. Moreover, the gain scheduling control provides a simple and low-cost solution and is recommended. The fan power savings can reach 30% in a transient period. For the CC valve control, the gain scheduling control can considerably reduce the supply air temperature oscillation range and frequency under both higher and lower load conditions and the control valve response is much more stable. As a result, the gain scheduling control is recommended. The projected pump energy consumption can be reduced by 68.5%. With the developed virtual OA flow meter, the OA can be accurately controlled at its setpoint, which is determined based on the actual number of occupants in the building provided by occupancy sensors. The RMSE of the proposed OA control is 15.9 L/s. The energy data shows that the fan power and CC cooling energy were significantly reduced. On the other hand, the energy savings majorly results from the occupancy sensors and the energy savings by the advanced HVAC controls is minimal because that the controllers in the test AHU were tuned with very slow response. An annual technical savings potential is estimated as 0.5 quads in the commercial sector.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Supporting ARPA-E Power Grid Optimization (Final Report)

Pacific Northwest National Laboratory (PNNL), Arizona State University (ASU), Georgia Institute of Technology (Georgia Tech), Los Alamos National Laboratory (LANL), National Renewable Energy Laboratory (NREL), Texas A&M University (TAMU), The University of Texas at Austin (UT), and the University of Wisconsin-Madison (UW-M) supported the ARPA-E Grid Optimization (GO) Competition by providing a common problem formulation, data format, datasets, evaluation mechanism, scoring, rules, and results that resulted in the awarding of $\$9.24$ million dollars to teams from academia, industry, and national labs for solving three sets of increasingly difficult non-linear, security- constrained AC Optimal Powerflow (AC-OPF) optimization problems in order to increase the efficiency of the US Electric Grid. It is estimated that a 1% increase in efficiency can save $\$1$ billion. Current industry practices typically use a linear DC model (DC-OPF) in order solve the OPF problem within the time constraints of the operation schedule. The GO Competition challenges the best power engineers, mathematicians, and computer scientists to make possible operational decisions based on accurate physical models. To accomplish this, the GO Competition created a series of Challenges and funded teams to produce the best solver. Challenge 1 was to solve the security constrained Alternating Current Optimal Power Flow (ACOPF) problem. Challenge 2 extended that to by adding adjustable transformer tap ratios, phase shifting transformers, switchable shunts, price-responsive demand, ramp rate constrained generators and loads, and fast-start unit commitment (UC). Furthermore, Challenge 2 was a maximization problem while Challenge 1 was a minimization problem. While Challenge 3 was being developed, the entrants were invited to find better solutions to the Challenge 2 synthetic datasets with no restrictions on time, hardware, or algorithms. The Challenge 2 solutions turned out to be very good. Challenge 3 expanded the Challenge 2 problem further by using multiperiod dynamic markets, including advisory models for extreme weather events, day-ahead markets, and the real-time markets with an extended look-ahead. These problems included active bid-in demand and topology optimization. Together the Challenges used nearly 30 million CPU hours. Since each team was working on the same problem, using the same data, and running on the same hardware, fair comparisons could be drawn as to the best solver. The datasets were varied enough, however, that the best solver for one dataset was not necessarily the best at another, so cumulative scores were used. The process was managed by the PNNL maintained website https://GOCompetition.energy.gov, where Entrants could find information about the problem, the data, the rules, submit their solver for evaluation, and see the scores of all the competing teams on a Leaderboard. Interest was world-wide but only American teams were eligible for prizes. The Competition has produced 34 journal articles 115 papers and been cited over 500 times in the literature, including 12 dissertations (4 from foreign countries; Columbia (2), Germany, and Italy) and 3 from the DOE ExaScale project. Software developed by Pearl Street Technologies for Challenges 1 and 2 is now deployed by Southwest Power Pool (SPP) and Midcontinent Independent Service Operator (MISO). Other teams have received inquiries from venture capitalists. Google DeepMind has thanked the Competition for making the datasets developed for the Competition public. They are using it to train machine learning models. The larger datasets have billions of unknowns to be solved for, but only a small percent matter in the final solution. Knowing what unknowns are important can dramatically speedup the solution.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

SCUC-DER Integration Report: Integrating Distributed Energy Resources (DER) Using Advanced Unit Commitment Models and DER Aggregation Methodologies

Distributed energy resources (DERs) are continuing to grow due to regulatory, policy, and market shifts, and it needs to be ensured that small DERs are given a level playing field with traditional resources. Legacy market processes such as unit-commitment problems were designed for a power grid consisting largely of centralized power plants. In contrast, DERs consist of many small devices with distinct operating characteristics that may or may not be connected at the transmission interconnection points, limiting their visibility to the independent system operators (ISOs) who operate wholesale electricity markets. This report details the development and initial results from a simulation platform that integrates state-of-the-art security-constrained unit commitment software, detailed feeder models, and a DER aggregator model to quantify potential DER integration issues. Quantitative results to date illustrate potential infeasible scheduling solutions from SCUC when the DERA includes aggregations of energy-limited energy storage resources. Likewise, if aggregations are not penalized for dispatch deviations, they may have incentives to deviate from the SCUC-determined resource schedules. Assumptions about the amount of aggregated demand response resources (DRRs) and the ability of DERAs to follow profit incentives have an important impact – DRRs have significant flexibility and can typically feasibly meet their SCUC schedule, but on the other hand, their profit incentives can cause unscheduled increases in load before and after DRR dispatch. Computation time results on the SCUC solver and simulation platform only show a modest increase in SCUC solution time as the number of DERAs is increased, but results to date only reflect the RTS-GMLC test system; results may show more significant solver slowdown in larger transmission systems. The largest contribution to simulation time is attributed to the DERA offer generation method, which is suggested for future improvements.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

A Framework to Analyze the Requirements of a Multiport Megawatt-Level Charging Station for Heavy-Duty Electric Vehicles

Widespread adoption of heavy-duty (HD) electric vehicles (EVs) will soon necessitate the use of megawatt (MW)-scale charging stations to charge high-capacity HD EV battery packs. Such a station design needs to anticipate possible station traffic, average and peak power demand, and charging/wait time targets to improve throughput and maximize revenue-generating operations. High-power direct current charging is an attractive candidate for MW-scale charging stations at the time of this study, but there are no precedents for such a station design for HD vehicles. We present a modeling and data analysis framework to elucidate the dependencies of a MW-scale station operation on vehicle traffic data and station design parameters and how that impacts vehicle electrification. This framework integrates an agent-based charging station model with vehicle schedules obtained through real-world vehicle telemetry data analysis to explore the station design and operation space. A case study applies this framework to a Class 8 vehicle telemetry dataset and uses Monte Carlo simulations to explore various design considerations for MW-scale charging stations and EV battery technologies. The results show a direct correlation between optimal charging station placement and major traffic corridors such as cities with ports, e.g., Los Angeles and Oakland. Corresponding parametric sweeps reveal that while good quality of service can be achieved with a mix of 1.2-megawatt and 100-kilowatt chargers, the resultant fast charging time of 35–40 min will need higher charging power to reach parity with refueling times.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

A novel method for co-optimizing battery sizing and charging strategy of battery electric bus fleets: An application to the city of Paris

Battery-electric buses (BEBs) are a promising technology for replacing diesel buses and reducing their environmental burden. However, their charging process can take several hours, depending on the charging technique and strategy, making them susceptible to schedule disruptions. Furthermore, the selection of the charging strategy and battery size can increase the total capital investment and operational expenses of a BEB fleet, which is a major obstacle to its adoption. Therefore, to minimize the total cost of ownership (TCO) and prevent schedule disruptions, it is essential to establish a well-defined approach to determine an appropriate battery size and charging strategy for BEB fleets. This paper presents a method for reducing the TCO of BEB by determining the optimal battery size and charging strategy for each bus while satisfying operating constraints. The method involves a two-step optimization algorithm that uses Dynamic Programming and Genetic Algorithm. Further, the study applies this approach to the bus fleet serving line 21 in Paris and generates the optimal battery sizing, charging strategy, and required charging infrastructure. The results indicate that 100 kWh batteries offer the best trade-off between capital and operational expenditure for the fleet deployment if used with 65–85 kW chargers at bus terminals.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Hierarchical Power Flow Control in Smart Grids: Enhancing Rotor Angle and Frequency Stability with Demand-Side Flexibility

Large-scale integration of renewables in power systems gives rise to new challenges for keeping synchronization and frequency stability in volatile and uncertain power flow states. To ensure the safety of operation, the system must maintain adequate disturbance rejection capability at the time scales of both rotor angle and system frequency dynamics. This calls for flexibility to be exploited on both the generation and demand sides, compensating volatility and ensuring stability at the two separate time scales. This article proposes a hierarchical power flow control architecture that involves both transmission and distribution networks as well as individual buildings to enhance both small-signal rotor angle stability and frequency stability of the transmission network. The proposed architecture consists of a transmission-level optimizer enhancing system damping ratios, a distribution-level controller following transmission commands and providing frequency support, and a building-level scheduler accounting for quality of service and following the distribution-level targets. Furthermore, we validate the feasibility and performance of the whole control architecture through real-time hardware-in-loop tests involving real-world transmission and distribution network models along with real devices at the Stone Edge Farm Microgrid.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

A Spatiotemporal Prediction Model for Regional Scheduling of Shared Bicycles Based on the INLA Method

Dock-less bicycle-sharing programs have been widely accepted as an efficient mode to benefit health and reduce congestions. And modeling and prediction has always been a core proposition in the field of transportation. Most of the existing demand prediction models for shared bikes take regions as research objects; therefore, a POI-based method can be a beneficial complement to existing research, including zone-level, OD-level, and station-level techniques. Point of interest (POI) is the location description of spatial entities, which can reflect the cycling route characteristics for both commuting and noncommuting trips to a certain extent, and is also the main generating point and attraction point of shared-bike travel flow. In this study, we make an effort to model a POI-level cycling demand with a Bayesian hierarchical method. The proposed model combines the integrated nested Laplace approximation (INLA) and random partial differential equation (SPDE) to cope with the huge computation in the modeling process. In particular, we have adopted the dock-less bicycle-sharing rental records of Mobike as a case study to validate our method; the study area was one of the fastest growing urban districts in Shanghai in August 2016. The operation results show that the method can help better understand, measure, and characterize spatiotemporal patterns of bike-share ridership at the POI level and quantify the impact of the spatiotemporal effect on bicycle-sharing use.

Yu, Zhuoran↗

DOE OSTI2025

A bilevel multistage stochastic self-scheduling model with indivisibilities for trading in the continuous intraday electricity market

In this paper, we study the profit maximization problem of a virtual power plant trading in the continuous intraday electricity market. Our virtual power plant model is compatible with renewable, and thermal assets, covering a range of virtual power plants currently participating in energy markets. We model the trading problem as a bilevel multistage stochastic program. The upper level of the problem accounts for the profit maximization of the virtual power plant with explicit modeling of the technical constraints of the operational status of the thermal power plant including minimum start-up and shut-down times, ramp-up and ramp-down rates, and minimum generation level. The upper level also decides which continuous and indivisible (fill-or-kill) orders are submitted to the market. The lower-level problem accounts for the clearing of the continuous intraday market, i.e., matching of buy and sell orders. Because of the presence of fill-or-kill orders, the lower-level problem is mixed-integer, which prevents its direct conversion to a single-level problem using duality. In order to solve this challenging problem, we develop a convex-hull extended formulation for the lower-level problem, apply duality theory to obtain a single-level stochastic equivalent formulation, and employ McCormick envelopes to turn the problem into a multistage stochastic mixed-integer linear problem, which we solve using the stochastic dual dynamic integer programming algorithm. We conduct numerical experiments and analyze the optimal trading behavior of a virtual power plant trading in an ideal continuous market without arbitrage.

Bilevel multistage stochastic programming problem↗

DOE OSTI2025

A survey on degradation modeling, prognosis, and prognostics-driven maintenance in wind energy systems

Wind energy generation proliferated over the past decades, introducing unique challenges and opportunities for failure prediction, operation and maintenance. Decision-makers are continuously looking into new methods to infer failure mechanisms and behaviors of wind turbine components to detect and intervene in the failures before they happen. Evidently, degradation modeling and prognosis become engaging topics for researchers and practitioners to prevent catastrophic failures. Prognostics-driven approaches predict the time of failure for the components (e.g., predicting remaining useful life), which provides significant insights for scheduling of operations and maintenance activities. Integrating these prognostics-driven insights into wind farm operations and maintenance presents a substantial challenge, demanding careful consideration of numerous factors such as accessibility, crew routing, and spare part logistics. This study provides state-of-the-art review for degradation modeling, prognosis, and prognostics-driven maintenance techniques for wind energy systems. The discussed techniques align with the United Nations' sustainable development goals, in particular Goal 7 (Affordable and Clean Energy), by enhancing effectiveness and sustainability of wind energy operations. This work also showcases open research questions related to degradation modeling, prognosis, and prognostics-driven maintenance.

Altinpulluk, Nur Banu↗

DOE OSTI2020

Preliminary Plan for Evaluation of Reactor Pressure Vessel Surveillance Materials from Palisades Nuclear Generating Station

The Palisades Nuclear Generating Station (PNGS), located in Michigan, is owned and operated by Entergy. It is a Combustion Engineering 2-loop pressurized water reactor (PWR) producing 805 MWe (2,565 MWth). The PNGS was built between 1967 and 1970, with approval to operate at full power in 1973; the plant’s original license was due to expire on March 24, 2011. An application for 20-year extension was filed in 2005 with the Nuclear Regulatory Commission and was granted on January 18, 2007. Although the plant was scheduled for decommissioning by 2031, Entergy currently plans to close the PNGS in 2022. The PNGS included in its reactor pressure vessel (RPV) surveillance program a capsule, designated A-60, containing specimens of one of the vessel plates and a weld metal with nickel content of about 1.36 wt% and copper content of about 0.20 wt%. This capsule was irradiated to a fluence of 1.8 x 10 20 n/cm 2 . The capsule was removed from its surveillance position in 1995 and has been resident in the spent fuel pool since that time. The material is also of special interest because of its very high nickel content and because of the potential for development of NiMnSi (nickel-manganese-silicon) precipitates, dubbed “late blooming phases.” The surveillance program also includes a capsule, designated T-150, dedicated specifically for thermal aging, which would provide results for at least 33 effective full power years, which is beyond the current thermal-aging database for such materials. Given that license extensions to 60 years of operation have been approved by the US Nuclear Regulatory Commission for most of the currently operating light water reactors in the United States, and that the first extension to 80 years was recently approved, there exists the probability that some RPVs will reach and possibly exceed a fast neutron fluence (> 1 MeV) of 1 x 10 20 n/cm 2 . This is a fluence regime with no US surveillance data and very little test reactor data, except for the Light Water Reactor Sustainability Program–sponsored University of California Santa Barbara Advanced Test Reactor (ATR) ATR-2 project. Thus, the materials in the A-60 capsule represent a valuable resource for directly exploring the effects of commercial surveillance irradiation on a typical plate and a high-nickel weld with similar materials irradiated in the ATR-2 test reactor project. This report provides background information for the surveillance program, previous results of surveillance materials testing, the preliminary plan for capsule retrieval and disassembly, and the plan for testing and microstructural examination of the mechanical test specimens of these unique materials to assess the features induced by very high irradiation fluence or very long thermal aging time

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Fuel Flow Modeling under Thermal Fluidics Considerations within Operational Domains of Molten Salt Reactors

Molten Salt Reactors (MSRs) offer significant versatility supported by their design flexibility and safety advantages due to high temperatures, design customization capabilities, strong negative reactivity feedback effects, and salt chemistry characteristics. Different control schedules and different mass flow rates in the MSR primary systems impact neutronics and thermal hydraulics coupling. The result is two-fold. First, it leads to adaptability in various applications when the customization of a MSR unit is desired. Second, it calls for the quantification of dynamics and safety characteristics to assess the operational domain and make sure reactor stability and inherent safety characteristics are maintained. This paper provides an in-depth transient analysis of the operational implications of MSRs having heat-generating fuel and heat-transporting salt mixed forming liquid fuel salts contained within primary systems. A coupling model was developed to simulate fuel flow in molten salt reactors. A zero-dimensional reactor kinetics model was used with a one-dimensional heat transfer model in the reactor core. The temperature reactivity feedbacks of the fuel salt resulting from the thermal-hydraulics model were used in the reactor kinetics model to complete the coupled code. The model was applied to simulate the Molten Salt Breeder Reactor (MSBR) response at steady state and transients. The developed model was shown to be a suitable tool for the dynamic analysis of molten salt reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

SNoGloDe: A Structured Nonlinear Global Decomposition Solver

Large-scale optimization problems often require decomposition strategies and customized algorithms to achieve optimal solutions within a reasonable time. Building on the work of Cao and Zavala (2019) for solving nonlinear two-stage stochastic programs to global optimality, we implement and extend their approach. We generalize to optimization problems reformulated with a block-angular constraint structure (e.g., temporal decomposition). Our framework, written in Python using Pyomo, is highly customizable and enables parallel execution of the decomposition. SNoGloDe allows tailored branching strategies, lower bounding problems, and candidate generators to leverage problem-specific knowledge. To demonstrate effectiveness, we compare SNoGloDe’s performance with Gurobi on a temporally decomposed produced water case study.

algorithms↗

DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

DOE OSTI2023

Thermo-Hydrological Modeling of Thermal Energy Storage in a Depleted Oil Reservoir

Thermal energy storage in oil and gas reservoirs leverages the existing surface and subsurface infrastructure, which can pave the way for economic production of geothermal energy. Existing studies on geothermal energy storage are focused mostly on the use of aquifers with more homogeneous rock and fluid properties. Coupling of heat and fluid flow in a multiphase-multicomponent system, such as an oil reservoir, is imperative especially if existing oil field assets need to be repurposed as required for a sustainable energy transition. The objective is to model the subsurface thermo-hydrological processes associated with reservoir performance and operational sustainability. The model evaluates formation pressure and temperature within the reservoir and at the injection/production wells during multiple charge and discharge cycles. Hot water (approximately 200 degrees C) heated by Concentrating Solar Power (CSP) at high pressure is injected into the existing oil reservoir for storage and produced as thermal energy for power generation, which will be accompanied by enhanced oil recovery. To demonstrate the coupled fluid and heat flow during the injection/production cycle in the subsurface reservoir, TOUGH3 (developed by Berkeley Lab) is used to simulate the thermo-hydrological (TH) processes in a multiphase, multicomponent system. Two well geometries are considered within the reservoir grid: 1) a single-well huff-n-puff system (same well is used for injection and production), and 2) an isolated injection-production well doublet. Seasonal charge and discharge cycling are implemented based on the scheduling specified in the model input file. The model reports pressure, temperature, enthalpy, liquid fluxes, heat fluxes, pore velocities, and changes in porosity & permeability due to temperature and pressure variations during the cyclic Reservoir Thermal Energy Storage (RTES) operations. The results from the simulations can be used to optimize the operational parameters (such as well spacing and injection/production rates) and round-trip efficiency for surface power-plants coupled with thermal energy storage over time. They can also serve as important inputs for levelized cost of storage estimations. The research will help to design and integrate surface renewable energy sources, such as concentrating solar power (CSP), with RTES to help balance out power supply and demand on the grid.

CSP↗

DOE OSTI2020

Can We Fix It Automatically? Development of Fault Auto-Correction Algorithms for HVAC and Lighting Systems

A fault detection and diagnostics (FDD) tool is a type of energy management and information system designed to continuously identify the presence of faults and efficiency improvement opportunities through a one-way interface to the building automation system and application of automated analytics. Building owners and operators at the leading edge of technology adoption are using FDD tools to enable average whole-building portfolio savings of 8 percent. Although FDD tools can inform building operators of operational faults, currently a manual action is always required to correct faults and generate the associated energy savings. A subset of faults, however, such as biased sensors and manual override, can be addressed automatically, removing the need for operations and maintenance staff intervention. Automating this fault “correction” can significantly increase the savings generated by FDD tools and reduce the reliance on human intervention. Doing so is expected to advance the usability, as well as the technical and economic performance, of FDD technologies. In this paper, we present the development of 10 innovative fault auto-correction algorithms for HVAC and lighting systems. When the auto-correction routine is triggered, it will overwrite the control setpoints or other variables (via BACnet or other protocol) to implement the intended changes. These algorithms are able to automatically correct the faults or improve the operation associated with an incorrectly programmed schedule, override manual control, sensor bias, control hunting, rogue zone, and less aggressive setpoints/setpoints setback. The paper will also discuss the implementation of the auto-correction algorithms in FDD software products.

Lin, Guanjing↗

DOE OSTI2025

Hydrogen and Electric Charging Infrastructure for Heavy-Duty Trucks: A Nationally Scalable Megaregion Assessment

Decarbonizing regional and long-haul freight is challenging due to the limitations of battery-electric commercial vehicles and infrastructure constraints. Hydrogen fuel cell medium- and heavy-duty vehicles (MHDVs) offer a viable alternative, aligning with the decarbonization goals of the Department of Energy and commercial entities. Historically, alternative fuels like compressed natural gas and liquefied propane gas have faced slow adoption due to barriers like infrastructure availability. To avoid similar issues, effective planning and deploying zero-emission hydrogen fueling infrastructure is crucial. This research develops deployment plans for affordable, accessible, and sustainable hydrogen refueling stations, supporting stakeholders in the decarbonized commercial vehicle freight system. It aims to benefit underserved and rural energy-stressed communities by improving air quality, reducing noise pollution, and enhancing energy resiliency. This research also provides a blueprint for replacing diesel in over-the-road Class 8 freight truck applications with hydrogen fueling solutions. The study focuses on the Texas Triangle Megaregion (I-45, I-35, and I-10), the I-10 corridor between San Antonio, TX, and Los Angeles, CA, and the I-5/CA-99 corridors between Los Angeles, CA, and San Francisco, CA. This area represents a significant portion of U.S. heavy-duty freight movement, carrying ~8.5% of the national freight volume. Using the OR-AGENT (Optimal Regional Architecture Generation for Efficient National Transport) modeling framework, the study conducts an advanced assessment of commercial vehicles, road and freight networks, and energy systems. The framework integrates data on freight mobility, traffic, weather, and energy pathways to deliver a region-specific, optimized vehicles powertrain architectures, infrastructure deployment solutions, operational logistics, and energy pathways. By considering all vehicle origin-destination pairs utilizing these corridors and all feasible fueling station location options, the framework's genetic algorithm identifies the minimum number and optimal locations of hydrogen refueling stations, ensuring no vehicle is stranded. It also determines fuel schedules and quantities at each station. A roadmap for station deployment based on multiple adoption trajectories ensures a strategic rollout of hydrogen refueling infrastructure.

Sujan, Vivek [ORNL] (ORCID:0000000269882342)↗