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DOE OSTI2026

Multidisciplinary Design, Analysis, and Optimization (MDO) for Co-Designed Transmission & Distribution Electric Grid Planning

This paper describes early experiences and example use cases applying multi-disciplinary design analysis and optimization (MDO) to the integrated design of power grids. Adapted from aerospace, MDO enables combining multiple existing tools into a coordinated optimization. Here we use MDO to simultaneously capture integrated transmission-distribution and investment-engineering trade-offs in an automated framework. Example use cases showcase prototype interactions among existing grid models using MDO and hint at the types of integrated analyses enabled by this approach. In addition, we share experiences and thoughts on grid-specific challenges and opportunities to help advance further work in this area.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Pyomo.DOE: An open-source package for model-based design of experiments in Python

Predictive mathematical models are a cornerstone of science and engineering. Yet selecting, calibrating, and validating said science-based models often remains an art in practice. Model-based design of experiments (MBDoE) provides a systematic framework to maximize information gain from experiments while minimizing time and resource costs. But MBDoE remains limited to niche application areas, in part because practitioners must integrate expertise in statistics, computational optimization, and modeling. To help reduce this barrier, we introduce Pyomo.DOE, an open-source package for MBDoE. Pyomo.DOE uses a nonlinear sensitivity analysis code k_aug to quickly approximate the Fisher information matrix and leverages a new stochastic programming abstraction. We demonstrate Pyomo.DOE with the first application of MBDoE to fixed-bed breakthrough experiments, which highlights the power of Pyomo.DOE to quantify the value of experimental modifications a priori for large-scale partial differential-algebraic equation (PDAE) models. Here we also provide a mathematical primer on MBDoE targeted at general chemical engineers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Joint optimization of electric bus charging infrastructure, vehicle scheduling, and charging management

High upfront costs of vehicles and charging infrastructure as well as the lack of knowledge related to infrastructure planning and electric bus system operation are major obstacles to the implementation of battery electric buses (BEBs). To tackle the obstacles and promote BEB adoption, a comprehensive optimization framework was developed to address the combined charging infrastructure planning, vehicle scheduling, and charging management problem for BEB systems, with the goal to minimize the total cost of ownership. The problem was formulated as a mixed-integer non-linear problem. A genetic algorithm-based approach was then proposed to solve the problem. Last, three alternative scenarios based on a sub-transit network in Salt Lake City, Utah, were analyzed and compared with the optimal scenario results in the numerical experiments. Our comparison results demonstrate the effectiveness of the proposed model and solution algorithm in determining a cost-efficient planning strategy for BEB systems.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1993

Fuel-optimal slewing of an experimental hinged-free beam

With the recent development of numerical methods for exactly solving larger order fuel-optlmal control problems, the implementation of exact real-time fuel-optimal control becomes possible. This paper describes a physical experiment in which a hinged-free beam is slewed in a fuel-optimal manner. A comparison between experimental results and the analytical predictions highlights the sources of errors typical of this class of problems.

Silverberg, Larry↗

NASA NTRS2013

Computational Studies of Magnetic Nozzle Performance

An extensive literature review of magnetic nozzle research has been performed, examining previous work, as well as a review of fundamental principles. This has allow us to catalog all basic physical mechanisms which we believe underlie the thrust generation process. Energy conversion mechanisms include the approximate conservation of the magnetic moment adiabatic invariant, generalized hall and thermoelectric acceleration, swirl acceleration, thermal energy transformation into directed kinetic energy, and Joule heating. Momentum transfer results from the interaction of the applied magnetic field with currents induced in the plasma plume., while plasma detachment mechanisms include resistive diffusion, recombination and charge exchange collisions, magnetic reconnection, loss of adiabaticity, inertial forces, current closure, and self-field detachment. We have performed a preliminary study of Hall effects on magnetic nozzle jets with weak guiding magnetic fields and weak expansions (p(sub jet) approx. = P(sub background)). The conclusion from this study is that the Hall effect creates an azimuthal rotation of the plasma jet and, more generally, creates helical structures in the induced current, velocity field, and magnetic fields. We have studied plasma jet expansion to near vacuum without a guiding magnetic field, and are presently including a guiding magnetic field using a resistive MHD solver. This research is progressing toward the implementation of a full generalized Ohm's law solver. In our paper, we will summarize the basic principle, as well as the literature survey and briefly review our previous results. Our most recent results at the time of submittal will also be included. Efforts are currently underway to construct an experiment at the University of Michigan Plasmadynamics and Electric Propulsion Laboratory (PEPL) to study magnetic nozzle physics for a RF-thruster. Our computational study will work directly with this experiment to validate the numerical model, in order to study magnetic nozzle physics and optimize magnetic nozzle design. Preliminary results from the PEPL experiment will also be presented.

Ebersohn, Frans H.↗

DOE OSTI2026

A PRACTICAL ELECTRODIALYSIS MODEL FOR ACCELERATING SYSTEM DEVELOPMENT

Empirical optimization of electrodialysis (ED) is dependent on repetitive experiments with incremental adjustments, which is cost prohibitive at scale. While models can reduce the costs associated with optimization and scale-up, existing ED models are limited in application to specific use cases and tend to be developed for the exploration of specific transport phenomena. The field requires a practical system-level model, generalized for the broad range of ED systems. This work presents a modeling framework that enables rapid evaluation of membrane stack design, flow configuration, scale, and operational inputs. Across applications spanning 1 L to 5400 L; use of conventional and bipolar membranes; operation in continuous, batch and fed-batch modes; and feedstocks including seawater, brine, wastewater, and manure hydrolysate, the model achieves a mean R2 of 0.978 for concentration-time profiles and links design choices to techno-economic trade-offs, enabling cost-aware prioritization of system configurations.

Bipolar Membrane↗

NASA NTRS2009

Integrating and Visualizing Tropical Cyclone Data Using the Real Time Mission Monitor

The Real Time Mission Monitor (RTMM) is a visualization and information system that fuses multiple Earth science data sources, to enable real time decision-making for airborne and ground validation experiments. Developed at the NASA Marshall Space Flight Center, RTMM is a situational awareness, decision-support system that integrates satellite imagery, radar, surface and airborne instrument data sets, model output parameters, lightning location observations, aircraft navigation data, soundings, and other applicable Earth science data sets. The integration and delivery of this information is made possible using data acquisition systems, network communication links, network server resources, and visualizations through the Google Earth virtual globe application. RTMM is extremely valuable for optimizing individual Earth science airborne field experiments. Flight planners, scientists, and managers appreciate the contributions that RTMM makes to their flight projects. A broad spectrum of interdisciplinary scientists used RTMM during field campaigns including the hurricane-focused 2006 NASA African Monsoon Multidisciplinary Analyses (NAMMA), 2007 NOAA-NASA Aerosonde Hurricane Noel flight, 2007 Tropical Composition, Cloud, and Climate Coupling (TC4), plus a soil moisture (SMAP-VEX) and two arctic research experiments (ARCTAS) in 2008. Improving and evolving RTMM is a continuous process. RTMM recently integrated the Waypoint Planning Tool, a Java-based application that enables aircraft mission scientists to easily develop a pre-mission flight plan through an interactive point-and-click interface. Individual flight legs are automatically calculated "on the fly". The resultant flight plan is then immediately posted to the Google Earth-based RTMM for interested scientists to view the planned flight track and subsequently compare it to the actual real time flight progress. We are planning additional capabilities to RTMM including collaborations with the Jet Propulsion Laboratory in the joint development of a Tropical Cyclone Integrated Data Exchange and Analysis System (TC IDEAS) which will serve as a web portal for access to tropical cyclone data, visualizations and model output.

Goodman, H. Michael↗

DOE OSTI2025

Optimization of Ag Electrocatalyst Performance for CO2 to CO Conversion: Pairing Atomic Simulations with Experiments

This invited presentation encapsulates computational investigation of nanostructured Ag electrocatalyst for CO2 to CO conversion to complement the surface science/electrochemical experiments.

catalysis↗

DOE OSTI2025

Advancing $otsdaq$ for Optimized Data Acquisition

High-energy physics (HEP) experiments demand data acquisition (DAQ) systems capable of orchestrating complex detector operations, high data throughput, and responsive, real-time feedback. Traditional systems often have steep learning curves, making onboarding difficult for new users. The Off-The-Shelf Data Acquisition $otsdaq$ framework was developed to address these issues by providing a modular and flexible interface that is easier to operate while remaining customizable enough for experimental setups. As the upcoming Mu2e experiment prepares for deployment, improving stability, usability, and performance has become increasingly critical. Our work enhances $otsdaq$ with features that streamline visualization, correct data metrics, improve debugging workflows, and stabilize the user interface.

Mohammed, Ali (ORCID:0009000860386626)↗

NASA NTRS2018

Optimization of Picosecond Laser Parameters for Surface Treatment of Composites Using a Design of Experiments (DOE) Approach

Based on guidelines from the Federal Aviation Administration, research supported by the NASA Advanced Composites Project is investigating methods to improve process control for surface preparation and pre-bond surface characterization on aerospace composite structures. The overall goal is to identify high fidelity, rapid, and reproducible surface treatments and surface characterization methods to reduce the uncertainty associated with the bonding process. The desired outcome is a more reliable bonded airframe structure, and to reduce time to achieve certification. In this work, a design of experiments (DoE) approach was conducted to determine optimum laser ablation conditions using a pulsed laser source with a nominal pulse width of 10 picoseconds. The laser power, frequency, scan speed, and number of passes (1 or 2) were varied within the laser system operating boundaries. Aerospace structural carbon fiber reinforced composites (Torayca® 3900-2/T800H) were laser treated, then characterized for contamination, and finally bonded for mechanical testing. Pre-bond characterization included water contact angle (WCA) using a handheld device, ablation depth measurement using scanning electron microscopy (SEM), and silicone contamination measurement using laser induced breakdown spectroscopy (LIBS). In order to accommodate the large number of specimens in the DoE, a rapid-screening, double cantilever beam (DCB) test specimen configuration was devised based on modifications to ASTM D5528. Specimens were tested to assess the failure modes observed under the various laser surface treatment parameters. The models obtained from this DoE indicated that results were most sensitive to variation in the average laser power. Excellent bond performance was observed with nearly 100% cohesive failure for a wide range of laser parameters. Below about 200 mW, adhesive failure was observed because contamination was left on the surface. For laser powers greater than about 600 mW, large amounts of fiber were exposed, and the failure mode was predominately fiber tear.

Palmieri, Frank L.↗

NASA NTRS2008

Enhancements and Evolution of the Real Time Mission Monitor

The Real Time Mission Monitor (RTMM) is a visualization and information system that fuses multiple Earth science data sources, to enable real time decision-making for airborne and ground validation experiments. Developed at the National Aeronautics and Space Administration (NASA) Marshall Space Flight Center, RTMM is a situational awareness, decision-support system that integrates satellite imagery, radar, surface and airborne instrument data sets, model output parameters, lightning location observations, aircraft navigation data, soundings, and other applicable Earth science data sets. The integration and delivery of this information is made possible using data acquisition systems, network communication links, network server resources, and visualizations through the Google Earth virtual globe application. RTMM has proven extremely valuable for optimizing individual Earth science airborne field experiments. Flight planners, mission scientists, instrument scientists and program managers alike appreciate the contributions that RTMM makes to their flight projects. We have received numerous plaudits from a wide variety of scientists who used RTMM during recent field campaigns including the 2006 NASA African Monsoon Multidisciplinary Analyses (NAMMA), 2007 Tropical Composition, Cloud, and Climate Coupling (TC4), 2008 Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) missions, the 2007-2008 NOAA-NASA Aerosonde Hurricane flights and the 2008 Soil Moisture Active-Passive Validation Experiment (SMAP-VEX). Improving and evolving RTMM is a continuous process. RTMM recently integrated the Waypoint Planning Tool, a Java-based application that enables aircraft mission scientists to easily develop a pre-mission flight plan through an interactive point-and-click interface. Individual flight legs are automatically calculated for altitude, latitude, longitude, flight leg distance, cumulative distance, flight leg time, cumulative time, and satellite overpass intersections. The resultant flight plan is then generated in KML and quickly posted to the Google Earth-based RTMM for interested scientists to view the planned flight track and then compare it to the actual real time flight progress. A description of the system architecture, components, and applications along with reviews and animations of RTMM during the field campaigns, plus planned enhancements and future opportunities will be presented.

Goodman, Michael↗

NASA NTRSDate not supplied

Towards Low-Noise Design of a Proprotor with the Vortex Lattice Method and Gradient-Based Optimization

This work aims to combine an aerodynamic model based on the unsteady vortex lattice method with an acoustic model provided by Farassat's formulation 1A to perform gradient-based optimizations of a proprotor with aerodynamic and acoustic constraints. The resulting combination of tools is applied to the problem of designing a single proprotor operating at a cruise condition, with and without an acoustic constraint and wing placed downstream of the proprotor rotation plane. Results are compared to a baseline design studied previously, and to similar optimizations performed with a simpler blade element momentum theory aerodynamic model. Each optimization case achieved feasibility and made significant improvements in the objective function, but the optimality criterion was not satisfied. Overall the designs the optimizer found roughly comported with our previous experience with similar problems, with some discrepancies that are discussed.

Aerodynamics↗

NASA NTRSDate not supplied

Towards Low-Noise Design of a Proprotor with the Vortex Lattice Method and Gradient-Based Optimization

Aerodynamics↗

DOE OSTI2021

Accelerated optimization of pure metal and ligand compositions for light-driven hydrogen production

Photocatalytic hydrogen production is a promising alternative to traditional hydrogen production. To implement photocatalytic hydrogen production the development of efficient, sustainable, and stable catalysts is necessary, and overcoming the current challenges surrounding high dimensional search spaces requires both computational and experimental efforts. Utilizing photo driven processes, stable colloidal metal catalysts can be formed in situ for efficient hydrogen production from water. When considering colloidal catalysts, stability is typically a concern solved through the addition of supports or ligands. In this work, poly(ethylene glycol) methyl ether thiol acts as a stabilizing ligand eliminating the need for catalyst supports while providing stable and active nanoparticle catalysts for more than 45 hours of reaction time and illumination. These systems utilize molecular photosensitizers, water reduction catalysts, stabilizing ligands, water, a sacrificial reductant, and organic solvents, posing new challenges pertaining to the optimization of multi-variable systems. Design of experiments (DOE) is applied to accelerate the understanding of variable interactions and is used as a tool to rapidly optimize the compositions of Au, Cu, Ni, and Fe containing systems. Through a collaboration leveraging computation and experimentation (both high throughput and characterizations), optimized performance peaks were obtained for each of these metals alongside distinct mapping of expected activity associated with photosensitizer, metal, and ligand concentration variations. With the highly digitized workflow, this study allowed for comparative generalizations to be made regarding photo driven hydrogen production for all four metals.

08 HYDROGEN↗

NASA NTRS1992

Phase partitioning experiment (8-IML-1)

Phase partitioning is a method of separating biological cells and macromolecules via their differential distribution in two phase aqueous polymer solutions. The ultimate goal of the experiment is to test the hypothesis that the efficiency of separation of closely related cell types, by partitioning in immiscible aqueous phases, will be enhanced in the non-convective environment provided by space. Before a cell separation experiment can be performed, the demixing of immiscible aqueous polymer solutions must be understood and controlled in order to optimize the experimental conditions for a cell separation experiment in the future. The present Phase Partitioning Experiment (PPE) is the third in a series, the first two flew on STS 51-D in Apr. 1985 and STS 26 in Oct. 1988. In those experiments the immiscible aqueous phases demixed spontaneously at different rates, the final disposition being one in which the phase which wetted the container wall surrounded the second phase which formed an 'egg yolk' in the center of the chamber.

Brooks, Donald E.↗

DOE OSTI2023

Control of iodine and tellurium for use in domestic molybdenum-99 production efforts

Three initial proof-of-concept experiments were performed to test the removal of I and Te from solutions containing Mo for potential abatement during chemical processing to purify 99 Mo. All three proof-of-concept experiments produced results indicating that further optimization could provide methods for I and/or Te abatement from multiple matrices. Decamp and Happel (2013) describe the use of CL resin from Eichrom Technologies loaded with Ag + combined with Amberlite XAD-4 in the chromatographic separation of irradiated fission products in 1 M HNO 3 to separate iodine species where iodide and iodate react with Ag + and I2 adheres to the Amberlite resin. The method worked well under processing conditions in a medical isotope facility although many separation methods use higher concentrations of HNO 3 which could adversely impact the Ag + loading. The experiment performed here used a roughly 2 mL column of CL resin loaded with Ag + and Amberlite XAD-4 to separate µg quantities of I, Te, and Mo in 3 M HNO 3 .

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2024

Optimization of foreground moment deprojection for semi-blind CMB polarization reconstruction

Abstract Upcoming Cosmic Microwave Background (CMB) experiments, aimed at measuring primordial CMB polarization B-modes, require exquisite control of instrumental systematics and Galactic foreground contamination. Blind minimum-variance techniques, like the Needlet Internal Linear Combination (NILC), have proven effective in reconstructing the CMB polarization signal and mitigating foregrounds and systematics across diverse sky models without suffering from foreground mismodelling errors. Still, residual foreground contamination from NILC may bias the recovered CMB polarization at large angular scales when confronted with the most complex foreground scenarios.By adding constraints to NILC to deproject statistical moments of the Galactic emission, the Constrained Moment ILC (cMILC) method has been demonstrated to further enhance foreground subtraction, albeit with an associated increase in overall noise variance. Faced with this trade-off between foreground bias reduction and overall variance minimization, there is still no recipe on which moments to deproject and which are better suited for blind variance minimization. To address this, we introduce the optimized cMILC (ocMILC) pipeline, which performs full automated optimization of the required number and set of foreground moments to deproject, pivot parameter values, and deprojection coefficients across the sky and angular scales, depending on the actual sky complexity, available frequency coverage, and experiment sensitivity. The optimal number of moments for deprojection, before paying significant noise penalty, is determined through a data diagnosis inspired by the Generalized NILC (GNILC) method.Validated on B-mode simulations of thePICOspace mission concept with four challenging foreground models, ocMILC exhibits lower Galactic foreground contamination compared to NILC and cMILC at all angular scales, with limited noise penalty. This multi-layer optimization enables the ocMILC pipeline to achieve unbiased posteriors of the tensor-to-scalar ratio, regardless of foreground complexity.

Astronomy & Astrophysics↗

DOE OSTI2023

Bayesian optimal experimental design for constitutive model calibration

Computational simulation is increasingly relied upon for high/consequence engineering decisions, which necessitates a high confidence in the calibration of and predictions from complex material models. However, the calibration and validation of material models is often a discrete, multi-stage process that is decoupled from material characterization activities, which means the data collected does not always align with the data that is needed. To address this issue, an integrated workflow for delivering an enhanced characterization and calibration procedure—Interlaced Characterization and Calibration (ICC)—is introduced and demonstrated. Further, this framework leverages Bayesian optimal experimental design (BOED), which creates a line of communication between model calibration needs and data collection capabilities in order to optimize the information content gathered from the experiments for model calibration. Eventually, the ICC framework will be used in quasi real-time to actively control experiments of complex specimens for the calibration of a high-fidelity material model. This work presents the critical first piece of algorithm development and a demonstration in determining the optimal load path of a cruciform specimen with simulated data. Calibration results, obtained via Bayesian inference, from the integrated ICC approach are compared to calibrations performed by choosing the load path a priori based on human intuition, as is traditionally done. The calibration results are communicated through parameter uncertainties which are propagated to the model output space (i.e. stress–strain). In these exemplar problems, data generated within the ICC framework resulted in calibrated model parameters with reduced measures of uncertainty compared to the traditional approaches.

42 ENGINEERING↗