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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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185 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

An energy storage dispatch optimization for demand-side management in industrial facilities

An energy storage (ES) dispatch optimization was implemented to test lithium-ion battery ES, supercapacitor ES, and compressed air ES on two different industrial facilities – one intermittent process facility and one continuous process facility. The model first shows the capability of optimizing the size of a single technology on a single industrial facility to maximize the return on investment. Then, for the same profile, the model identifies significant differences in the optimal size for different technologies based on their performance parameters. Third, the model identifies differences in the optimal size for each technology based on the facilities profile. Here the results show compressed air ES yields the highest return on investment for both facilities and provides insight for future development of ES systems.

25 ENERGY STORAGE↗
DOE OSTI2019

Decentralized wind uncertainty management: Alternating direction method of multipliers based distributionally-robust chance constrained optimal power flow

How to manage wind power uncertainty in system operation is an urgent and important issue, especially under substantially increasing penetration levels of wind generation in electric power systems. With increasing numbers of wind power plants (WPPs) integrated into power systems, their variability and uncertain power outputs become a challenge to maintaining system reliability. Traditional stochastic optimization-based models face the curse of dimensionality when the number of WPPs increases. This paper proposes a novel decentralized wind power uncertainty management model. In this model, conventional generators optimize their power capacity output and their participation to mitigate wind power uncertainty locally with only limited information exchange with the system operators. First, a distributionally-robust chance-constrained optimal power flow (DRCC-OPF) model is deployed to schedule the generation and reserve considering the wind power forecast uncertainty. Then, the alternating direction method of multipliers (ADMM) is used to reformulate the DRCC-OPF model into the distributed optimization model for each conventional generator and WPP. The tests on a small PJM 5-bus system and the IEEE 118-bus system demonstrate that the proposed decentralized model can increase the operation reliability without sacrificing system operating cost, especially when the wind power penetration levels are high. Using the proposed model, the optimal solutions can be obtained within one minute, for all studied cases, which verifies the computation efficiency of the proposed decentralized model. Furthermore, considering a large number of WPPs integrated into the system, the proposed decentralized method obtains a lower operating cost within one minute which demonstrates its efficiency to deal with high dimension of uncertainties.

17 WIND ENERGY↗
NASA NTRS2016

An Integrated Gate Turnaround Management Concept Leveraging Big Data Analytics for NAS Performance Improvements

"Gate Turnaround" plays a key role in the National Air Space (NAS) gate-to-gate performance by receiving aircraft when they reach their destination airport, and delivering aircraft into the NAS upon departing from the gate and subsequent takeoff. The time spent at the gate in meeting the planned departure time is influenced by many factors and often with considerable uncertainties. Uncertainties such as weather, early or late arrivals, disembarking and boarding passengers, unloading/reloading cargo, aircraft logistics/maintenance services and ground handling, traffic in ramp and movement areas for taxi-in and taxi-out, and departure queue management for takeoff are likely encountered on the daily basis. The Integrated Gate Turnaround Management (IGTM) concept is leveraging relevant historical data to support optimization of the gate operations, which include arrival, at the gate, departure based on constraints (e.g., available gates at the arrival, ground crew and equipment for the gate turnaround, and over capacity demand upon departure), and collaborative decision-making. The IGTM concept provides effective information services and decision tools to the stakeholders, such as airline dispatchers, gate agents, airport operators, ramp controllers, and air traffic control (ATC) traffic managers and ground controllers to mitigate uncertainties arising from both nominal and off-nominal airport gate operations. IGTM will provide NAS stakeholders customized decision making tools through a User Interface (UI) by leveraging historical data (Big Data), net-enabled Air Traffic Management (ATM) live data, and analytics according to dependencies among NAS parameters for the stakeholders to manage and optimize the NAS performance in the gate turnaround domain. The application will give stakeholders predictable results based on the past and current NAS performance according to selected decision trees through the UI. The predictable results are generated based on analysis of the unique airport attributes (e.g., runway, taxiway, terminal, and gate configurations and tenants), and combined statistics from past data and live data based on a specific set of ATM concept-of-operations (ConOps) and operational parameters via systems analysis using an analytic network learning model. The IGTM tool will then bound the uncertainties that arise from nominal and off-nominal operational conditions with direct assessment of the gate turnaround status and the impact of a certain operational decision on the NAS performance, and provide a set of recommended actions to optimize the NAS performance by allowing stakeholders to take mitigation actions to reduce uncertainty and time deviation of planned operational events. An IGTM prototype was developed at NASA Ames Simulation Laboratories (SimLabs) to demonstrate the benefits and applicability of the concept. A data network, using the System Wide Information Management (SWIM)-like messaging application using the ActiveMQ message service, was connected to the simulated data warehouse, scheduled flight plans, a fast-time airport simulator, and a graphic UI. A fast-time simulation was integrated with the data warehouse or Big Data/Analytics (BAI), scheduled flight plans from Aeronautical Operational Control AOC, IGTM Controller, and a UI via a SWIM-like data messaging network using the ActiveMQ message service, illustrated in Figure 1, to demonstrate selected use-cases showing the benefits of the IGTM concept on the NAS performance.

Efficent ATM systems↗
DOE OSTI2023

Dispatch analysis of flexible power operation with multi-unit small modular reactors

The relevance of nuclear power plant flexible power operation (FPO) is rising due to increased penetration of variable renewables. Small Modular Reactors (SMRs) such as NuScale are envisaged to have multiple units on one site. This provides opportunities for coordinating FPO between units, but also introduces challenges as common services (e.g., refueling equipment) must be shared between units and fuel loadings may be standardized. It is therefore important to quantify whether FPO with SMRs is economically beneficial. Here, this paper quantifies the economics of FPO on different timescales to analyze refueling outages of such multi-unit SMRs. A 24-h price-taker profit maximization of SMR operation is first solved considering revenues from wholesale power and ancillary service (AS) markets. The results are then used to find the most profitable operation strategy over several years for multiple units at the site accounting for the physics and materials limits on NPP operation, including refueling outages. Results show a small but appreciable participation of nuclear into AS, contributing 4% of revenues. Due to the longer fuel cycle, over a decade of operation the units’ refueling outages drifted by 3 months, ultimately leading to refueling during summer.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
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↗