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DOE OSTI2026

Adaptive Sampling Trust Region Method for Bi-fidelity Simulation Optimization [SWR-25-166]

Adaptive Sampling Trust Region Method for Bi-fidelity Simulation Optimization aims to demonstrate the effect of adaptive sampling-based bi-fidelity stochastic trust region method (ASTRO-BFDF). ASTRO-BFDF, derived from a derivative-free adaptive sampling trust-region optimization (ASTRO-DF) (Shashaani et al. 2018, Ha and Shashaani 2023), intended to efficiently solve the bi-fidelity simulation optimization.

Mueller, Juliane [National Laboratory of the Rocki↗

DOE OSTI2023

Chapter 6: Surrogate Model Guided Optimization Algorithms and Their Potential Use in Autonomous Experimentation

This chapter reviews the basics of derivative-free optimization methods based on surrogate models and outlines how these methods can straightforwardly be applied to autonomously steering experimentation. It summarizes general solution approaches that use surrogate models and active learning. Surrogate modeling is often combined with active learning strategies, where in each iteration of the optimization algorithm, the surrogate model is used to identify which new inputs should be evaluated next and given the new input-output pair, the surrogate model is updated. Regardless of feasibility, the surrogate models for the constraints are updated in each iteration of the optimization algorithm, while the surrogate model for the objective function is only updated when a feasible point has been found. Similarly to the case of computationally cheap constraints, the surrogate models of the constraints should be incorporated into the definition of the auxiliary optimization problem that is solved to select new sample points.

active learning↗

DOE OSTI2022

Isotherm Modeling and Techno-Economic Analysis of Contactor Technologies for New Tetraamine-Appended MOF for NGCC Applications

Recently, a family of tetraamine-functionalized metal-organic frameworks (MOF) has been reported as promising sorbent materials for capturing CO2 from flue gas conditions relevant to natural gas combined cycle (NGCC) applications. The main advantages of these materials are their two-step cooperative CO2 adsorption, which gives rise to unusual two step-shaped CO2 adsorption profiles and their high thermal stability. This work presents the modelling of the two-transition isotherm of the tetraamine-appended MOF, N,N'-bis(3-aminopropyl)-1,4-diaminobutane (3-4-3)-appended Mg2(dobpdc), and the techno-economic analysis (TEA) of carbon capture processes utilizing this sorbent. Due to the unusual isotherm shapes of the experimental CO2 adsorption data for tetraamine-appended Mg2(dobpdc) and the strong nonlinearity of CO2 loading with respect to temperature and pressure, we tested two different models which use logistic functions for representing the different isotherm behaviors in the different pressure ranges. The first model uses the quadratic isotherm model in the low-pressure region, the Langmuir isotherm model in the middle pressure range, and the dual site Langmuir isotherm model in the high-pressure range. To model the transition between regions we used the arctangent functions independent of temperature and the thermal effect was accounted by using the Clausius-Clapeyron relation]. The second model is an extension of the weighted dual-site Langmuir isotherm model presented by Hughes et al.. In this extended model, the dual-site Langmuir isotherm is employed in the three transition regions, using temperature-dependent logistic functions to activate or deactivate the isotherm model in the low, middle, and high-pressure ranges. Both models fit the experimental data quite well with root mean squared errors (RMSE’s) of 0.41 and 0.17 for model 1 and model 2, respectively. Since model 2 resulted in a lower RMSE, it was leveraged for the development of the gas/solid contactor models used by the TEA. Specifically, two different contactor models, an axial-flow fixed bed and moving bed contactor, were developed as part of this work. These models are dynamic, pressure-driven, and consist of mass, energy, and momentum conservation equations. A kinetic model was also developed by performing parameter estimation using experimental fixed bed breakthrough data. These models are then used to simulate CO2 capture processes from the flue gas generated from a ~600 gross MW NGCC power plant. A cost model was developed which considers the capital cost of the reactors and the significant operating costs such as steam and electricity. Using NETL’s Framework for the Optimization and Quantification of Uncertainty of Uncertainty and Surrogates tool (FOQUS), which has the capability of linking models built using numerous modelling platforms with derivative-free optimization solvers, a techno-economic optimization of the carbon capture processes was performed which minimizes the cost of capture.

Caballero, Daison↗

DOE OSTI2024

Techno-Economic Optimization of Fixed Bed and Moving Bed Contactors for CO2 Capture from NGCC Plants Using a Functionalized Metal-Organic Framework

Amine-appended metal–organic frameworks (MOFs) have strong potential for post-combustion CO2 capture from NGCC plants. In this work, a specific tetramine-appended MOF, Mg2(dobpdc)(3-4-3) (dobpdc4− = 4,4′-dioxidobiphenyl-3,3′dicarboxylate; 3-4-3 = N,N′bis(3-aminopropyl)-1,4-diaminobutane), is evaluated due to its superior performance compared to other candidate diamine-appended and tetraamine-appended MOFs. Techno-economic optimization is performed to minimize the cost of capture by using the Framework for Optimization, Quantification of Uncertainty, and Surrogates (FOQUS), which is capable of optimizing systems by using derivative-free optimization solvers where process models are built using numerous modeling platforms. The technical and economic performances of both fixed bed and moving bed processes are compared with state-of-the-art amine-based solvent systems.

Hughes, Ryan↗

DOE OSTI2025

Evaluating pulse-shaping capabilities of next-generation pulsed power architectures

This project evaluated the pulse shaping capabilities of next-generation pulsed power (NGPP) architectures. NGPP architectures share several common attributes including multiple independent pulse-generation lines, a radial water-insulated impedance transformer, and a central vacuum insulated load region. A multi-module circuit model was developed, incorporating independent pulse-generation lines and a 2-D transmission line mesh of the radial impedance transformer to assess the effects of azimuthal asymmetry in pulse-shaped experiments. Circuit model simulations demonstrated that NGPP architectures are able to produce the the desired current pulse shapes for exemplar NGPP experiments. Additionally, the project explored automated methods for experiment design, including derivative -ree optimization and machine learning. Pulse-shaped experiments require designers to determine machine parameters that reliably produce the desired current pulse at the load, a process that typically relies on expert knowledge and iterative adjustments using the Z circuit model. Given the increased complexity of NGPP systems, this manual approach may be impractical. While the evaluated methods do not eliminate the need for manual iteration, they can reduce the time required for experiment design. Derivative-free optimization automates much of the trial-and-error process, providing a close starting point for manual adjustments or making small modifications to near-final designs. Meanwhile, deep neural network methods can generate a good qualitative match to the desired current pulse in under one second without requiring circuit model simulations.

42 ENGINEERING↗

DOE OSTI2020

Koopman-Based Approach to Nonintrusive Reduced Order Modeling: Application to Aerodynamic Shape Optimization and Uncertainty Propagation

A methodology for nonintrusive projection-based nonlinear model reduction originally presented by Renganathan et al. is further extended here toward parametric systems with a focus on application to aerospace design. Specifically, the method is extended to address static systems with parametric geometry (that deforms the mesh) in addition to parametric freestream boundary conditions. The main idea is to first perform a transformation on the governing equations such that it is lifted to a higher-dimensional but linear underdetermined system. This enables one to extract the system matrices easily as compared to that of the original nonlinear system. The underdetermined system is closed with a set of model-dependent nonlinear constraints upon which the model reduction is finally performed. The methodology is validated on the subsonic and transonic inviscid flows past the NACA0012 and the RAE2822 airfoils with parametrized shapes. The utility of the approach is further demonstrated by applying it to two common problems in aerospace design, namely, derivative-free global optimization and parametric uncertainty quantification with Monte Carlo sampling. Overall, the methodology is shown to achieve accuracy up to 5% and computational speedup of two to three orders of magnitude relative to the full order model. Comparison against another nonintrusive model reduction method revealed that the proposed approach is more robust, accurate, and retains the consistency between the state variables.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

A simplified, efficient approach to hybrid wind and solar plant site optimization

Abstract. Wind plant layout optimization is a difficult, complex problem with a large number of variables and many local minima. Layout optimization only becomes more difficult with the addition of solar generation. In this paper, we propose a parameterized approach to wind and solar hybrid power plant layout optimization that greatly reduces problem dimensionality while guaranteeing that the generated layouts have a desirable regular structure. Thus far, hybrid power plant optimization research has focused on system sizing. We go beyond sizing and present a practical approach to optimizing the physical layout of a wind–solar hybrid power plant. We argue that the evolution strategy class of derivative-free optimization methods is well-suited to the parameterized hybrid layout problem, and we demonstrate how hard layout constraints (e.g., placement restrictions) can be transformed into soft constraints that are amenable to optimization using evolution strategies. Next, we present experimental results on four test sites, demonstrating the viability, reliability, and effectiveness of the parameterized evolution strategy approach for generating optimized hybrid plant layouts. Completing the tool kit for parameterized layout generation, we include a brief tutorial describing how the parameterized evolutionary approach can be inspected, understood, and debugged when applied to hybrid plant layouts.

14 SOLAR ENERGY↗

NASA NTRS1997

Numerical Optimization Using Computer Experiments

Engineering design optimization often gives rise to problems in which expensive objective functions are minimized by derivative-free methods. We propose a method for solving such problems that synthesizes ideas from the numerical optimization and computer experiment literatures. Our approach relies on kriging known function values to construct a sequence of surrogate models of the objective function that are used to guide a grid search for a minimizer. Results from numerical experiments on a standard test problem are presented.

Trosset, Michael W.↗

NASA NTRS2020

Tuning a variational autoencoder for data accountability problem in the Mars Science Laboratory ground data system

The Mars Curiosity rover is frequently sending back engineering and science data that goes through a pipeline of systems before reaching its final destination at the mission operations center making it prone to volume loss and data corruption. A ground data system analysis (GDSA) team is charged with the monitoring of this flow of information and the detection of anomalies in that data in order to request a re-transmission when necessary. This work presents ∆-MADS, a derivative-free optimization method applied for tuning the architecture and hyperparameters of a variational autoencoder trained to detect the data with missing patches in order to assist the GDSA team in their mission.

Lakhmiri, Dounia↗

DOE OSTI2023

Performance and Cost Potential for Direct-Fired Supercritical CO2 Natural Gas Power Plants

Direct-fired supercritical CO2 (sCO2) power cycles are being explored as an attractive alternative to natural gas combined cycle (NGCC) plants with carbon capture and storage (CCS). Therefore, understanding their performance and cost potential is important for the commercialization of the technology. This study presents the techno-economic optimization results of natural gas-fired, utility-scale power plants based on the direct sCO2 power cycle, which are lacking in public literature. To identify the optimum plant configuration, the study considered multiple cases with varying levels of thermal integration with the plant air separation unit (ASU). Several design variables for each power cycle configuration were identified and optimized to minimize the levelized cost of electricity (LCOE) for each case. The optimization design variables include the sCO2 cooler outlet temperatures, recuperator approach temperatures, and pressure drops. High fidelity models for recuperators, coolers, and turbines were developed and used to capture the impact of design variables on plant efficiency and capital costs. The optimization was conducted using a combination of manual sensitivity analyses and automated derivative-free optimization algorithms available under NETL’s Framework for Optimization and Quantification of Uncertainty and Sensitivity platform. The optimized direct sCO2 power plants offered similar or slightly higher plant efficiencies than the reference NGCC plants based on the F-class gas turbine with CCS. The LCOE of the optimized direct sCO2 plants is 13 to 17% higher than the reference NGCC plants with CCS due to high capital costs associated with the ASU and sCO2 power block, though there is significant room for improvement due to the high uncertainty in component capital costs for these new plants. Recuperators make up over 50% of the sCO2 power block costs. Consequently, any research and development efforts to reduce the recuperator capital costs will benefit the technology’s commercialization. The study also presents preliminary results showing the impact of co-firing landfill gas and natural gas on plant efficiency, LCOE, and CO2 emissions.

Pidaparti, Sandeep↗

DOE OSTI2023

Performance and Cost Potential for Direct-Fired Supercritical CO2 Natural Gas Power Plants

Pidaparti, Sandeep↗

DOE OSTI2022

Long-term missing value imputation for time series data using deep neural networks

We present an approach that uses a deep learning model, in particular, a MultiLayer Perceptron, for estimating the missing values of a variable in multivariate time series data. We focus on filling a long continuous gap (e.g., multiple months of missing daily observations) rather than on individual randomly missing observations. Our proposed gap filling algorithm uses an automated method for determining the optimal MLP model architecture, thus allowing for optimal prediction performance for the given time series. We tested our approach by filling gaps of various lengths (three months to three years) in three environmental datasets with different time series characteristics, namely daily groundwater levels, daily soil moisture, and hourly Net Ecosystem Exchange. We compared the accuracy of the gap-filled values obtained with our approach to the widely used R-based time series gap filling methods ImputeTS and mtsdi. The results indicate that using an MLP for filling a large gap leads to better results, especially when the data behave nonlinearly. Thus, our approach enables the use of datasets that have a large gap in one variable, which is common in many long-term environmental monitoring observations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

A method for convex black-box integer global optimization

Here we study the problem of minimizing a convex function on a nonempty, finite subset of the integer lattice when the function cannot be evaluated at noninteger points. We propose a new underestimator that does not require access to (sub)gradients of the objective; such information is unavailable when the objective is a blackbox function. Rather, our underestimator uses secant linear functions that interpolate the objective function at previously evaluated points. These linear mappings are shown to underestimate the objective in disconnected portions of the domain. Therefore, the union of these conditional cuts provides a nonconvex underestimator of the objective. We propose an algorithm that alternates between updating the underestimator and evaluating the objective function. We prove that the algorithm converges to a global minimum of the objective function on the feasible set. We present two approaches for representing the underestimator and compare their computational effectiveness. We also compare implementations of our algorithm with existing methods for minimizing functions on a subset of the integer lattice. We discuss the difficulty of this problem class and provide insights into why a computational proof of optimality is challenging even for moderate problem sizes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Enabling Scale-Up Through Multi-Fidelity Adaptive Computing

We present ideas from our ongoing work in adaptive computing - an optimization framework that allows us to strategically deploy various fidelity level experiments and simulations to guide decision making. The framework aims to enable uncertainty quantified scale-up of simulations and experiments, which causes increased complexity. A key feature of the framework is the integration of user-specified local model trustworthiness estimates. Adaptive sampling strategies allow us to optimally exploit the multiple fidelity level information and trustworthiness measures to arrive at the best decisions within a highly limited budget of objective function evaluations.

adaptive sampling↗