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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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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optimization Model and Algorithm for Capacity Planning and Operation of Reliable and Carbon-neutral Power Systems with High Penetration of Renewable Generation

In this work, we propose a Generalized Disjunctive Programming (GDP) model that optimizes both long-term capacity planning (such as the number and size of dispatchable/renewable generators, batteries, and transmission lines) and hourly operation (such as on/off schedules of dispatchable generators, power output from each generator, and power flow) to maximize power system reliability while minimizing total cost and CO2 emissions.

Cho, Seolhee↗
DOE OSTI2026

Gradient-informed Hamiltonian Monte Carlo for multicomponent CALPHAD model optimization and uncertainty quantification

CALPHAD model parameter optimization is inherently challenging due to non-smooth objective functions, high-dimensional parameter spaces, and the need for uncertainty quantification (UQ). Traditional weighted nonlinear least squares approaches are computationally efficient but local, whereas black-box global optimizers and ensemble Markov Chain Monte Carlo (MCMC) methods provide broader exploration at substantial computational cost. The objective of this work is to combine the global exploration capability of gradient-informed Hamiltonian Monte Carlo – specifically the No-U-Turn Sampler (NUTS) – with local deterministic refinement using BFGS to efficiently optimize multicomponent CALPHAD models with minimal manual intervention. Analytic gradients are computed via the Jansson derivative framework. The methodology is demonstrated on the Cr—Fe binary system and extended to the Cr—Fe—Ni ternary system with 32 degrees of freedom. For Cr—Fe, NUTS achieves comparable or superior optimality relative to ensemble MCMC while requiring over an order-of-magnitude fewer likelihood evaluations. Parameter uncertainties are quantified through NUTS sampling and propagated to thermodynamic observables using local expansion, demonstrating a novel modular approach that combines binary and ternary parameter subsets without requiring global relaxation. These results establish gradient-informed exploration as a scalable strategy for multicomponent CALPHAD optimization and provide a practical route towards efficient higher-order database development with quantified uncertainty.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Distributionally Robust Bilevel Optimization Model for Distribution Network With Demand Response Under Uncertain Renewables Using Wasserstein Metrics

Here, we consider a distribution network integrating demand response (DR) participants in the presence of uncertain renewable suppliers and outdoor temperatures. A bilevel optimization model is proposed to capture the intricate dynamics between price-incentivized DR participants and distribution system operations, including energy procurement and active/reactive power flows. The model is formulated as a distributional robust bilevel optimization using Wasserstein metrics. We show favorable data-driven properties including out-of-sample guarantee and asymptotic consistency. Furthermore, we present a tractable mixed-integer linear programming reformulation and characterize the worst-case distribution. Computational experiments are conducted on a modified 33-bus system. Our findings underscore the efficacy of the pricing strategies derived from the proposed bilevel optimization model. These strategies not only effectively manage DR participants' behavior but also bring equity considerations among households with various characteristics to light. The results contribute to a deeper understanding of the interplay between distribution system operators and DR participants.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Enhancing the accuracy and generality of the Debye–Grüneisen Model: Optimizing the volume dependence for accurate predictions across varied compositions

In this work, we have introduced an optimized Debye-Grüneisen model that revolutionizes the determination of the Debye temperature and Grüneisen parameters. Unlike conventional methods, our model requires only the 0 K energy volume data for a material as input, eliminating the need to determine the bulk modulus and its pressure derivative, which often pose challenges due to numerical uncertainties. This unique feature sets our model apart from existing approaches and streamlines the process, enabling accurate predictions of thermal expansion behavior across various materials. To demonstrate its effectiveness, we showcase its excellent agreement with measured coefficients of thermal expansion (CTE) for the nickel-cobalt-chromium-aluminum-yttrium (Ni-Co-Cr-Al-Y) bond-coating system. Additionally, we apply our approach by conducting a high-throughput search for potential bond-coating materials among 90,000 compositions within the aluminum-cobalt-chromium-iron-nickel (Al-Co-Cr-Fe-Ni) system. From this extensive search, four compositions are synthesized, and the measured CTE values agree very well with theoretical predictions, hence validating our approach. In conclusion, the current optimized Debye-Grüneisen model combined with Density Functional Theory (DFT)-based thermodynamic database enables reliable and efficient high-throughput calculations of CTE of of a material without expensive phonon calculations.

Bond coating materials↗
DOE OSTI2024

A tri-level optimization model for interdependent infrastructure network resilience against compound hazard events

Resilient operation of interdependent infrastructures against compound hazard events is essential for maintaining societal well-being. To address consequence assessment challenges in this problem space, we propose a novel policy-guided tri-level optimization model applied to a proof-of-concept case study with fuel distribution and transportation networks – encompassing one realistic network; one fictitious, yet realistic network; as well as networks drawn from three synthetic distributions. Mathematically, our approach takes the form of a defender-attacker-defender (DAD) model—a multi-agent tri-level optimization, comprised of a defender, attacker, and an operator acting in sequence. Here, in this study, our notional operator may choose proxy actions to operate an interdependent system comprised of fuel terminals and gas stations (functioning as supplies) and a transportation network with traffic flow (functioning as demand) to minimize unmet demand at gas stations. A notional attacker aims to hypothetically disrupt normal operations by reducing supply at the supply terminals, and the notional defender aims to identify best proxy defense policy options which include hardening supply terminals or allowing alternative distribution methods such as trucking reserve supplies. We solve our DAD formulation at a metropolitan scale and present practical defense policy insights against hypothetical compound hazards. We demonstrate the generalizability of our framework by presenting results for a realistic network; a fictitious, yet realistic network; as well as for three networks drawn from synthetic distributions. Additionally, we demonstrate the scalability of the framework by investigating runtime performance as a function of the network size. Steps for future research are also discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

A high fidelity and user-friendly equation-oriented optimization model for carbon capture using a novel water-lean solvent

Research Triangle Institute (RTI) International and SLB have developed a novel water-lean solvent technology for carbon capture, demonstrating low specific reboiler duty (SRD) values at capture rates exceeding 90%. At the Technology Centre Mongstad (TCM) pilot plant, the technology achieved an SRD of 2.55 GJ/t-CO2 at 95% capture, utilizing an intercooler and a 5°C temperature approach in the lean/rich solvent cross exchanger. To meet varying carbon capture targets for Front End Engineering and Design (FEED) studies and to enable real-time optimization and advanced process control, an efficient optimization model is required. This model needs to minimize energy demand for a given capture rate and determine optimal operating parameters in response to fluctuating flue gas conditions. While an existing Aspen Plus simulation model, developed by RTI and SLB, accurately matches TCM plant data, its sequential modular (SM) strategy is too slow for real-time applications due to recycle streams and tight heat integration inherent in solvent-based carbon capture processes. Although an equation-oriented (EO) modeling strategy is more suitable for optimizing these processes, its adoption has been limited by several factors: feature limitations in Aspen Plus EO mode (e.g., lack of balance block support), a less user-friendly interface for variable identification and loop solving, complex troubleshooting of convergence issues, and the necessity for accurate initial values.

carbon capture↗
DOE OSTI2025

Optimization of an aerostructural machining process using physics-guided Bayesian stability modelling

Existing algorithms for predicting milling chatter have not been widely adopted in industry since they require specialized instruments to measure the stability inputs. This study describes how the machining process for a meter-scale aluminum aerostructure was optimized using a physics-guided Bayesian stability model. The study was performed in collaboration with an industrial partner on production machines to evaluate the practicality of the proposed method under real-world conditions. For each cutting tool, the Bayesian approach automatically selected a small number of cutting tests, which were monitored using a microphone to observe the chatter frequency. The algorithm learned the system dynamics, cutting forces, and stability map from these test results. A novel algorithm for predicting tool bending stress was incorporated into the test selection algorithm to avoid tool breakage. On average, each set of optimized cutting parameters required less than six tests to identify and were 97% more productive than baseline parameters from the cutting tool manufacturer. The machining program was then further optimized using commercial feedrate scheduling software to remove cutting force spikes and reduce air cutting time. Five components were machined using the optimized process. These results demonstrate the potential for physics-guided Bayesian models to improve productivity in industrial settings.

Cornelius, Aaron [UT Knoxville]↗
DOE OSTI2025

Computational Analysis and Optimized Modeling of Geomagnetically Induced Currents in Power Transformers

In this project we aim to better understand the effect of geomagnetically induced currents (GIC) on power transformers. Expanding upon our previous work focused on producing a methodology for accuracy-enhanced computation of GIC signatures (i.e., time-domain current magnitude variation for the event duration) from a combination of physics-based and data-driven computational tools, we propose the use of these GIC signatures as inputs for a physically-detailed and optimized model of the power transformer to investigate how GIC determination and transformer modeling influence the evaluation of GIC effects on the transformer operation, as well as in its interaction with the power grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Integrated Technology for Cost-Effective CO2 Capture and Formic Acid Production: Modeling, Optimization, and Economic Analysis

A novel reactive technology is being investigated that electrochemically converts CO2 into valuable chemicals, particularly formic acid. This work focuses on identifying the optimal design and operation of an integrated membrane-based CO2 capture unit with the electrochemical conversion process. In this setup, the CO2 in the flue gas permeates through a CO2-selective membrane and enters an electrolyzer to produce formic acid, creating an integrated reaction module. To refine the chemical product, gas products from the electrolyzer are directed to a pressure swing adsorption unit, while the liquid product undergoes refinement to achieve commercial-grade formic acid using reactive distillation. A membrane CO2 capture model and an electrochemical conversion model have been developed using the IDAES Integrated Platform (Institute for the Design of Advanced Energy System), facilitating rigorous flowsheet modeling and process design and optimization.

Wang, Maojian↗
DOE OSTI2026

Numerical Modeling & Optimization of the iProTech Pitching Inertial Pump (PIP) Wave Energy Converter (WEC) (CRADA Final Report)

This project represents a continuation of the collaboration between iProTech and NLR to simulate, optimize and design the iProTech Pitching Inertial Pump (PIP) device. The objectives of this TEAMER project are twofold: 1. Refining the physical characteristics of the existing iProTech PIP WEC-Sim model to enhance the model’s fidelity and include controllable components. Key model enhancements target the inclusion of Coulomb friction, the introduction of a controllable bypass valve, and the replacement of traditional check valves with advanced motorized ones. 2. Exploring traditional and advanced control algorithms. From traditional methods like latching control to cutting-edge reinforcement learning (RL) algorithms, the goal is to ensure the PIP device's adaptability and optimal performance across a range of ocean conditions. NLR is tasked with augmenting the WEC-Sim model and implementing the control algorithms, culminating in performance comparison analyses. iProTech will update their existing 3D models, advise on model improvements, and determine crucial system metrics. WEC-Sim, developed in MATLAB/SIMULINK with Simscape Multibody, is the main piece of software that will be used in this project. Coupled with the MATLAB RL Toolbox, it offers a robust platform for in-depth simulation and optimization of the iProTech PIP device. Building on previous work to explore the PIP design space and optimize its geometry, mass distribution, center of gravity and other key parameters, this project aims to refine iProTech’s existing numerical models and develop effective control algorithms that can seamlessly integrate into their future hardware testing campaigns.

16 TIDAL AND WAVE POWER↗
DOE OSTI2024

Modeling, Optimization, and Design of Experiments of a Rotary Packed Bed Contactor for NGCC–Based CO2 Capture Using Solid Sorbents

This presentation will be given at the 2024 AICHE annual meeting on October 30th. This presentation focuses on modeling a rotary packed bed contactor for CO2 capture. The RPB is an alternative contactor to fixed beds and optimization is performed to minimize the energy requirement. A design of experiments case study of the RPB is also performed.

Hughes, Ryan↗
DOE OSTI2024

A multi-objective optimization model for cropland design considering profit, biodiversity, and ecosystem services

More sustainable agricultural methods are needed to alleviate the decreases in biodiversity and ecosystem services that have occurred because of industrial agriculture. One such method is the inclusion of alternative crops into croplands that can support biodiversity, reduce erosion and chemical runoff, and sequester carbon in the soil. However, the question of where such crops should be planted to balance competing economic and environmental objectives remains open. To this end, we develop a mixed-integer quadratically constrained program to optimize the layout of a cropland considering economic, biodiversity, greenhouse gas emissions, and water quality objectives. We include spatially varying fertilization as a decision variable in addition to crop establishment location. We further include the effect of core area and edges between different crops on biodiversity. To demonstrate the applicability of the model, we apply it to an example field, showing how the optimal cropland design changes as a decision-maker prioritizes different objectives and as edges have different impacts on biodiversity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Rapid measurement of soluble xylo-oligomers using near-infrared spectroscopy (NIRS) and multivariate statistics: calibration model development and practical approaches to model optimization

Rapid monitoring of biomass conversion processes using techniques such as near-infrared (NIR) spectroscopy can be substantially quicker and less labor-, resource-, and energy-intensive than conventional measurement techniques such as gas or liquid chromatography (GC or LC) due to the lack of solvents and preparation methods, as well as removing the need to transfer samples to an external lab for analytical evaluation. The purpose of this study was to determine the feasibility of rapid monitoring of a biomass conversion process using NIR spectroscopy combined with multivariate statistical modeling, and to examine the impact of (1) subsetting the samples in the original dataset by process location and (2) reducing the spectral range used in the calibration model on model performance. We develop multivariate calibration models for the concentrations of soluble xylo-oligosaccharides (XOS), monomeric xylose, and total solids at multiple points in a biomass conversion process which produces and then purifies XOS compounds from sugar cane bagasse. A single model using samples from multiple locations in the process stream showed acceptable performance as measured by standard statistical measures. However, compared to the single model, we show that separate models built by segregating the calibration samples according to process location show improved performance. We also show that combining an understanding of the sample spectra with simple multivariate analysis tools can result in a calibration model with a substantially smaller spectral range that provides essentially equal performance to the full-range model. We demonstrate that real-time monitoring of soluble xylo-oligosaccharides (XOS), monomeric xylose, and total solids concentration at multiple points in a process stream using NIR spectroscopy coupled with multivariate statistics is feasible. Segregation of sample populations by process location improves model performance. Models using a reduced spectral range containing the most relevant spectral signatures show very similar performance to the full-range model, reinforcing the importance of performing robust exploratory data analysis before beginning multivariate modeling.

09 BIOMASS FUELS↗
DOE OSTI2026

Toward real-time optimization through model reduction and model discrepancy sensitivities

Optimization problems arise in a range of scenarios, from optimal control to model parameter estimation. In many applications, such as the development of digital twins, it is essential to solve these optimization problems within wall-clock-time limitations. However, this is often unattainable for complex systems, such as those modeled by nonlinear partial differential equations. One strategy for mitigating this issue is to construct a reduced-order model (ROM) that enables more rapid optimization. In particular, the use of nonintrusive ROMs—those that do not require access to the full-order model at evaluation time—is popular because they facilitate the computation of optimization solutions within the wall-clock time requirements. However, the optimization solution will be unreliable if the iterates move outside the ROM training data. This article proposes the use of hyper-differential sensitivity analysis with respect to model discrepancy (HDSA-MD) as a computationally efficient tool to augment ROM-constrained optimization and improve its reliability. The proposed approach consists of two phases: (i) an offline phase where several full-order model evaluations are computed to train the ROM, and (ii) an online phase where a ROM-constrained optimization problem is solved, a limited number of full-order model evaluations are computed, and HDSA-MD is used to enhance the optimization solution. Numerical results are demonstrated for two examples, atmospheric contaminant control and wildfire ignition location estimation, in which a ROM is trained offline using inaccurate atmospheric data. In conclusion, the HDSA-MD update yields a significant improvement in the ROM-constrained optimization solution using only one full-order model evaluation online with corrected atmospheric data.

PDE-constrained optimization↗