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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Modeling of Reactor Design and Optimization for Scale-Up of the Catalyxx Process for Ethanol Conversion to Higher Alcohol Biofuels

This report summarizes the results of a collaborative efforts between Oak Ridge National Laboratory (ORNL) and Catalyxx Inc. to investigate scale-up of Catalyxx’s Ethanol upgrading to higher alcohols process. The study was funded by the U.S. Department of Energy (DOE) Bioenergy Technologies Office (BETO) under CRADA (Cooperative Research and Development Agreement) No: NFE-20-08396. The project is part of the Direct Funding Opportunity (DFO) for Computational Science to Enable Bioenergy program which utilized computational toolsets developed by the Consortium for Computational Physics and Chemistry, a multi-laboratory consortium in BETO. The report here summarizes a packed-bed reactor modeling effort spanning the range from lab to industrial scale (from 4 gram to 5-ton catalyst beds), and examining reactor design, process optimization strategies, and suggested design and operating conditions for Catalyxx’s ethanol upgrading plants. The results in this report have been shared in monthly steering meetings and presentations are available in the shared data house owned by Catalyxx. The modeling effort helped to define optimum operation conditions for maximum alcohol selectivity and yield: i.e., temperature control scenarios ranging from adiabatic to isothermal, feed rate, pressure, and inlet H 2 /Ethanol ratio. The modeling results were verified at lab-(4 gram) and pre-pilot (4 kg) scales and has been used to evaluate a 5-ton packed-bed reactor and identify operating conditions to maximize the butanol yield. Special focus was given to understanding mass-transfer effects in the pre-pilot and pilot-scale reactors, over the domain of flow rate, pressure, feed composition, pellet size, shape, porosity, bed voidage, and reactor dimensions (i.e., length/diameter). Modeling was also used to evaluate innovative reactor design concepts such as water removal to improve alcohol selectivity and yield, and a reactor with an additional side inlet to facilitate quenching. These concepts were thoroughly explored, and potential benefits were disclosed. The results in this report are summarized and described qualitatively to protect the IP rights of Catalyxx. The details have been shared with the Catalyxx team in the regular steering meetings. At the end of the project, Catalyxx Inc. announced a successful demonstration of pilot scale operation in Seville, Spain.

02 PETROLEUM↗
DOE OSTI2023

Sustainable bioleaching of lithium-ion batteries for critical metal recovery: Process optimization through design of experiments and thermodynamic modeling

Recycling spent lithium-ion batteries (LIBs) could alleviate supply risks for critical metals and be less harmful to the environment compared to new production of metals from mining. Developing a cost-effective LIB bioleaching process could be a promising alternative to traditional energy-intensive recycling technologies. Here, this study aimed to optimize bioleaching conditions for maximum economic competitiveness through design of experiments using iterative response surface methodology (RSM), assisted by thermodynamic modeling. The optimal condition was identified as 2.5% pulp density in 75 mM gluconic acid biolixiviant at 55°C for 30 h which could recover 57%–84% of nickel, 71%–86% of cobalt, and 100% of lithium and manganese, yielding a 17%–26% net profit margin. The recommended pulp density and acid concentrations, together with the observed metal solubilization, were supported by thermodynamic modeling predictions. Our study demonstrated that combining RSM with thermodynamic simulations could be a powerful tool for optimizing bioleaching conditions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Optimal planning of the joint placement of photovoltaic panels and green roofs under climate change uncertainty

Photovoltaic (PV) panels directly convert sunlight into electricity; but, sunlight also heats the panels, negatively impacting their efficiency. Green roofs are vegetative layers grown on rooftops, mainly to provide added insulation on the roof to save energy. Green roofs also cool near-surface air temperature. Hence, the joint installation of PV panels and green roofs may potentially lead to higher efficiency of PV panels in certain climates. We develop a two-stage stochastic programming model to optimally place PV panels and green roofs under climate change uncertainty to maximize the overall profit from energy generated and saved. We calibrate the model using the literature, industry reports, and the data from different, at times conflicting, climate projections. We then conduct a case study for a mid-size city in the U.S., perform extensive sensitivity and robustness analyses and provide insights.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Preliminary study of auto-differentiation algorithm in beam dynamics with stochastic process

Modern particle accelerator optimization requires sophisticated computational methods to address the inherently stochastic nature of beam dynamics. This research develops a framework applying AD to SDEs that specifically addresses beam dynamics challenges in particle accelerators, focusing on accurately modeling and optimizing beam behavior in regimes dominated by stochastic processes. By incorporating key physical phenomena such as synchrotron radiation, wakefield effects, and quantum excitation, the framework aims to provide auto differentiation on the figure of merit of the phase space evolution and beam dynamics. The methodology will enable effective optimization method in a dynamic system with stochastic process.

Accelerator Physics↗
DOE OSTI2023

Optimization under uncertainty of a hybrid waste tire and natural gas feedstock flexible polygeneration system using a decomposition algorithm

Market uncertainties motivate the development of flexible polygeneration systems that are able to adjust operating conditions to favor production of the most profitable product portfolio. However, this operational flexibility comes at the cost of higher capital expenditure. A scenario-based two-stage stochastic nonconvex Mixed-Integer Nonlinear Programming (MINLP) approach lends itself naturally to optimizing these trade-offs. This work studies the optimal design and operation under uncertainty of a hybrid feedstock flexible polygeneration system producing electricity, methanol, dimethyl ether, olefins or liquefied (synthetic) natural gas. A recently developed C++ based software framework (named GOSSIP) is used for modeling the optimization problem as well as its efficient solution using the Nonconvex Generalized Benders Decomposition (NGBD) algorithm. Two different cases are studied: The first uses estimates of the means and variances of the uncertain parameters from historical data, whereas the second assesses the impact of increased uncertain parameter volatility. The value of implementing flexible designs characterized by the value of the stochastic solution (VSS) is in the range of 260–405 M$ for a scale of approximately 893 MW of thermal input. Increased price volatility around the same mean results in higher expected net present value and VSS as operational flexibility allows for asymmetric exploitation of price peaks.

42 ENGINEERING↗
DOE OSTI2021

Sensor enabled data-driven predictive analytics for modeling and control with high penetration of DERs in distribution systems

The electric power grid is undergoing a tremendous transformation due to the increasing penetration of renewable energy resources beginning with wind and more recently with the distributed energy resources (DERs) such as solar and battery storage. DERs have dramatically changed the role of the distribution systems in the overall power grid, and they are expected to contribute a significant portion of power generation in the future. If current trends for DERs continue, system operation and control will need to change dramatically for improved grid reliability and resiliency. As renewable resources increase in penetration, new and challenging operational, planning, and design problems are expected to emerge. Some of the key challenges that arise in the planning and operation of the future grid are: 1) Quantifying the impact of high DER penetration in distribution systems on bulk grid behavior over multiple time scales. 2) Identifying whether a particular DER configuration/settings have a large impact on the overall grid behavior. These challenges can be addressed in an offline manner using detailed T&D grid models and they can also be addressed in an online manner using sensor measurements. In particular, the advancement and planned growth in sensor technology in power grid over various voltage levels provide us with a unique opportunity to tackle these challenges from a data analytic perspective without needing detailed T&D grid models. A few questions that naturally arise when addressing the challenges from DERs using sensor data are: 1) How can we use limited sensor measurements to monitor & control voltage stability and small signal stability of the bulk system? 2) How can we ensure that the developed data analytic methods are robust to data availability and quality issues? 3) How can we compute the developed analytics in a scalable manner using streaming measurements? In this project, we addressed the aforementioned challenges arising from DERs and answered the questions raised above on how to effectively use the sensor measurements to enhance the reliability and performance of the electric grid. Thus, the overarching goal of this project is to develop effective reduced/representative system models from data that make the computational complexity sufficiently manageable so as to be useful to simulate, analyze, and even control complex non-linear power systems dynamics with large penetrations of DERs. In order to achieve the objective, the project team established a four-fold technical approach 1) Formulated a combined transmission-distribution co-simulation framework for data generation and validation, 2) Derived reduced/representative models of power systems based on data-driven methods for efficient computation and appropriate representation of system behavior, 3) Developed data driven characterization of power system behavior based on transfer operator theory, machine learning and optimization for model estimation, 4) Incorporated a scalable data management and processing architecture using distributed Kafka streaming applications that coordinate input data streams to the developed data analytics. The key accomplishments of the project are: 1) Development of a scalable multi-timescale T&D co-simulation framework (both for steady state and for dynamic co-simulation) using commercial solvers (PSSE and GridLAB-D). The steady-state T&D co-simulation interface is shared with our industry partner (PJM). 2) A structured reduced order dynamic model of distribution systems that can represent partial motor stalling along with a systematic procedure to derive the model parameters. 3) A PMU based online method to monitor, localize and mitigate fault-induced delayed voltage recovery using DER reactive support and load control in distribution systems. 4) Development of linear operator based robust methodologies for dynamic state estimation, uncertainty quantification, system identification and trajectory prediction for power system dynamics. 5) An adaptive damping control for utilizing wind energy resources to provide oscillation damping and system stability. 6) Implementation of Kafka-based framework for efficient processing of streaming data using Linux-based local virtual environment.

DER integration↗
DOE OSTI2020

Fire Risk Investigation in 3D (FRI3D) Software and Process for Integrated Fire Modeling

Modeling and implementing fire safety for nuclear power plants is a costly activity. Because of the complexity of fire phenomena and multiple operational procedures, it is difficult to computationally provide assurance that mitigation methods are adequate for critical areas using current analysis methods in a cost-effective manner. The nuclear industry needs efficient methods to provide more accurate modeling and optimize mitigation methods to improve nuclear power plant understanding for fire scenarios. This report describes the work done over the last two year on the Fire Risk Investigation in 3D (FRI3D) software. This software simplifies the modeling process by importing existing plant models and data, incorporating a 3D modeling environment and coupling with the fire simulation software CFAST. This eliminates the manual labor and errors associated with much of the fire modeling process. The report lays out the status and path of FRID software for the Risk Informed Safety Analysis pathway of the Light Water Reactor Sustainability project at Idaho National Laboratory and industry collaborators to best help reduce costs and improve realism in fire probabilistic risk analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

MOOSE ProbML: Parallelized probabilistic machine learning and uncertainty quantification for computational energy applications

Here, this paper presents the development and demonstration of massively parallel probabilistic machine learning (ML) and uncertainty quantification (UQ) capabilities within the Multiphysics Object-Oriented Simulation Environment (MOOSE), an open-source computational platform for parallel finite element and finite volume analyses. In addressing the computational expense and uncertainties inherent in complex multiphysics simulations, this paper integrates Gaussian process (GP) variants, active learning, Bayesian inverse UQ, adaptive forward UQ, Bayesian optimization, evolutionary optimization, and Markov chain Monte Carlo (MCMC) within MOOSE. It also elaborates on the interaction among key MOOSE systems — Sampler, MultiApp, Reporter, and Surrogate — in enabling these capabilities. The modularity offered by these systems enables development of a multitude of probabilistic ML and UQ algorithms in MOOSE. Example code demonstrations include parallel active learning and parallel Bayesian inference via active learning. The impact of these developments is illustrated through five applications relevant to computational energy applications: UQ of nuclear fuel fission product release, using parallel active learning Bayesian inference; very rare events analysis in nuclear microreactors using active learning; advanced manufacturing process modeling using multi-output GPs (MOGPs) and dimensionality reduction; fluid flow using deep GPs (DGPs); and tritium transport model parameter optimization for fusion energy, using batch Bayesian optimization. These capabilities are part of the MOOSE framework.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

On the optimal sizing of power take-off systems for wave energy converters

The power take-off (PTO) system in a wave energy converter (WEC) is the means by which the energy in an ocean wave is converted into useful energy. There has been a general lack of technology convergence in the wave energy industry and PTO design has been largely device-specific with the design process determined by the WEC developer. An optimized PTO design can significantly affect the efficiency, reliability, performance, and overall cost and viability of a device. There remains a need in the marine energy industry for best practices and efficient design processes to be identified as it could greatly benefit developers and researchers in designing an optimal WEC PTO. This research utilizes the open-source Matlab-Simulink based software, WEC-Sim, which was developed by the National Renewable Energy Laboratory, and the Eagle, a high-performance computing system, to model and optimize two WECs of different archetypes and then investigates if any trends exist that can be exploited for greater efficiency in optimal PTO design. The results from this research indicate that there may be an optimal sizing for WEC PTOs for both power and PTO force rating and that substantial reductions can be made in the cost of a device without significant loss in the energy produced. Furthermore this optimal sizing may be independent of WEC type and deployment location. With an optimal, or near optimal, approach to WEC PTO sizing demonstrated, a methodology is proposed to address the challenge of nameplate ratings in the wave energy industry.

13 HYDRO ENERGY↗
NASA NTRS1991

An experimental study of nonlinear dynamic system identification

A technique based on the Minimum Model Error optimal estimation approach is employed for robust identification of a nonlinear dynamic system. A simple harmonic oscillator with quadratic position feedback was simulated on an analog computer. With the aid of analog measurements and an assumed linear model, the Minimum Model Error Algorithm accurately identifies the quadratic nonlinearity. The tests demonstrate that the method is robust with respect to prior ignorance of the nonlinear system model and with respect to measurement record length, regardless of initial conditions.

Stry, Greselda I.↗
DOE OSTI2022

Predictive modeling of a subcritical pulverized-coal power plant for optimization: Parameter estimation, validation, and application

As renewable power generation deployment increases, fossil fuel plants are increasingly required to operate more flexibly. Many coal-fired power plants were originally designed to operate at base load and do not operate optimally at partial load. Predictive first-principles plant-wide models can be employed to identify opportunities for flexibility improvements and diagnose low-load operating issues. This paper describes the application of the Institute for the Design of Advanced Energy Systems Integrated Platform (IDAES) to model and optimize flexible power plant operations. The key benefits of using IDAES are that it provides an open-source, fully equation-oriented modeling framework for efficient modular model construction, reuse, and customization, together with a mathematical optimization framework leveraging powerful, state-of-the-art solvers. The process systems engineering workflow from predictive process simulation to parameter estimation, model validation, and plant optimization is applicable to a variety of existing and next-generation energy systems as well as other chemical and environmental processes. Here, to demonstrate this capability, a physics-based, steady-state model was developed to improve full- and part-load performance of the Escalante Generating Station, a 245 MWe (net) subcritical pulverized coal-fired power plant owned and operated by Tri-State Generation and Transmission Association. Specifically, sixty-nine model parameters were simultaneously estimated from several months of operating data enabling prediction of flow rates, temperatures, pressures, and steam quality throughout the plant. The validated model was leveraged by Escalante to reduce the minimum operating load from 90 MW to 50 MW by diagnosing a low-load water-hammer issue, enabling coal usage and emissions reductions during periods of low power demand. Additionally, opportunities for heat rate reduction (i.e., efficiency improvement) through a steeper sliding-pressure approach to load-following and optimization of other boiler operating variables were also identified and quantified. For example, a potential efficiency improvement of 0.7 percentage points was observed at half-load operation.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Measure This, Not That: Pareto Optimal Trade-Offs between Model-Based Information Content and Measurements Cost

The slides present a novel convex optimization formulation to compute the best set of measurements for multi-response dynamical systems with asynchronous time steps that maximize the Fisher information content subject to budget constraints. The trace (A-optimality) or determinant (D-optimality) of the Fisher Information Matrix (FIM) quantifies the information content. The framework supports arbitrary (positive semi-definite) variance and covariances between every pair of responses and their time steps.

Wang, Jialu↗
DOE OSTI2024

Maximum Switching Throughput Density Estimator

SAND2024-11125O The Maximum Switching Throughput Density Estimator software performs a simple analysis that estimates the maximum logic switching throughput density that’s achieved in various CMOS technology nodes on the International Roadmap for Devices and Systems. This software utilizes simple device models and optimization techniques, performing a simple sweep over a range of possible logic supply voltages, and analytically calculating the maximum switching frequency for the given logic voltage that meets the power density constraint. It does this by using simple models of power dissipation in conventional and fully adiabatic switching. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Frank, Michael↗
DOE OSTI2025

Mitigating Impact Through Community-Engaged Flood Modeling

Urban pluvial flooding poses a growing threat to the city of Baltimore, driven by heavy rainfall, increased impervious area, and aging infrastructure. Adapting to the risks posed by pluvial flooding is critical for building greater climate resiliency in Baltimore's Inner Harbor Watershed. This study addresses these challenges through community-informed decision analysis, which uses hydrologic modeling and optimization tools to identify robust flooding adaptation pathways. We will collaborate with community partners to identify key concerns and objectives regarding flooding. These concerns have been purposefully built in to a combined surface-subsurface dynamic flow simulation model. Model outputs are used to identify flooding locations within the Inner Harbor, and to test adaptation methods. Machine learning will be used search for solutions which meet diverse environmental, financial, and social goals, and solution performance will be examined under a wide range of potential future climatic conditions and integrated with an adaptive planning approach. This novel set of adaptation pathways will enhance the City's capacity to respond to evolving pluvial flood risk.

climate resilience↗
NASA NTRS1980

Implicit model following and parameter identification of unstable aircraft

A transformation in the s-plane is described which has utility in implicit model-following optimal control design application and in estimation or parameter identification problems. The objective of the transformation is, for the control problem, to achieve an unstable closed-loop system, and, for the estimation problem, to alleviate algorithm convergence problems that may arise in identifying unstable systems. For the control problem, the transformation is a shift along the real (sigma) axis of the plant and model poles and zeros. This transformation is shown to be equivalent to a modified performance index but offers the advantage of compatibility with existing optimal control solution algorithms. For the estimation problem, the data are multiplied by an exponential function and the assumed measurement and process noise covariances are appropriately modified. Examples of both control and estimation applications are presented.

Lebacqz, J. V.↗
NASA NTRS1998

Combined Numerical/Analytical Perturbation Solutions of the Navier-Stokes Equations for Aerodynamic Ejector/Mixer Nozzle Flows

In spite of rapid advances in both scalar and parallel computational tools, the large number of variables involved in both design and inverse problems make the use of sophisticated fluid flow models impractical, With this restriction, it is concluded that an important family of methods for mathematical/computational development are reduced or approximate fluid flow models. In this study a combined perturbation/numerical modeling methodology is developed which provides a rigorously derived family of solutions. The mathematical model is computationally more efficient than classical boundary layer but provides important two-dimensional information not available using quasi-1-d approaches. An additional strength of the current methodology is its ability to locally predict static pressure fields in a manner analogous to more sophisticated parabolized Navier Stokes (PNS) formulations. To resolve singular behavior, the model utilizes classical analytical solution techniques. Hence, analytical methods have been combined with efficient numerical methods to yield an efficient hybrid fluid flow model. In particular, the main objective of this research has been to develop a system of analytical and numerical ejector/mixer nozzle models, which require minimal empirical input. A computer code, DREA Differential Reduced Ejector/mixer Analysis has been developed with the ability to run sufficiently fast so that it may be used either as a subroutine or called by an design optimization routine. Models are of direct use to the High Speed Civil Transport Program (a joint government/industry project seeking to develop an economically.viable U.S. commercial supersonic transport vehicle) and are currently being adopted by both NASA and industry. Experimental validation of these models is provided by comparison to results obtained from open literature and Limited Exclusive Right Distribution (LERD) sources, as well as dedicated experiments performed at Texas A&M. These experiments have been performed using a hydraulic/gas flow analog. Results of comparisons of DREA computations with experimental data, which include entrainment, thrust, and local profile information, are overall good. Computational time studies indicate that DREA provides considerably more information at a lower computational cost than contemporary ejector nozzle design models. Finally. physical limitations of the method, deviations from experimental data, potential improvements and alternative formulations are described. This report represents closure to the NASA Graduate Researchers Program. Versions of the DREA code and a user's guide may be obtained from the NASA Lewis Research Center.

DeChant, Lawrence Justin↗
DOE OSTI2024

Laser Powder Bed Fusion of Steels for Nuclear Applications

This report provides an update on laser powder bed fusion of steels for nuclear applications. This report is a Milestone 3 deliverable in FY2024, under work package CT-24AN130401 to support research and qualification activities supported by the Advanced Materials and Manufacturing Technologies (AMMT) program here at Argonne National Laboratory (ANL). Continuing from FY23, the focus of FY24 for ANL includes further optimization of process parameters for three alloys: A709, G91, G92. The work package also includes fabricating test samples to conduct a thorough microstructural analysis and perform preliminary mechanical testing. For the same, we have used CALPHAD-based thermodynamic kinetic modeling to optimize the experimental activities.

36 MATERIALS SCIENCE↗