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NASA NTRS2013

Issues and Strategies in Solving Multidisciplinary Optimization Problems

Optimization research at NASA Glenn Research Center has addressed the design of structures, aircraft and airbreathing propulsion engines. The accumulated multidisciplinary design activity is collected under a testbed entitled COMETBOARDS. Several issues were encountered during the solution of the problems. Four issues and the strategies adapted for their resolution are discussed. This is followed by a discussion on analytical methods that is limited to structural design application. An optimization process can lead to an inefficient local solution. This deficiency was encountered during design of an engine component. The limitation was overcome through an augmentation of animation into optimization. Optimum solutions obtained were infeasible for aircraft and airbreathing propulsion engine problems. Alleviation of this deficiency required a cascading of multiple algorithms. Profile optimization of a beam produced an irregular shape. Engineering intuition restored the regular shape for the beam. The solution obtained for a cylindrical shell by a subproblem strategy converged to a design that can be difficult to manufacture. Resolution of this issue remains a challenge. The issues and resolutions are illustrated through a set of problems: Design of an engine component, Synthesis of a subsonic aircraft, Operation optimization of a supersonic engine, Design of a wave-rotor-topping device, Profile optimization of a cantilever beam, and Design of a cylindrical shell. This chapter provides a cursory account of the issues. Cited references provide detailed discussion on the topics. Design of a structure can also be generated by traditional method and the stochastic design concept. Merits and limitations of the three methods (traditional method, optimization method and stochastic concept) are illustrated. In the traditional method, the constraints are manipulated to obtain the design and weight is back calculated. In design optimization, the weight of a structure becomes the merit function with constraints imposed on failure modes and an optimization algorithm is used to generate the solution. Stochastic design concept accounts for uncertainties in loads, material properties, and other parameters and solution is obtained by solving a design optimization problem for a specified reliability. Acceptable solutions can be produced by all the three methods. The variation in the weight calculated by the methods was found to be modest. Some variation was noticed in designs calculated by the methods. The variation may be attributed to structural indeterminacy. It is prudent to develop design by all three methods prior to its fabrication. The traditional design method can be improved when the simplified sensitivities of the behavior constraint is used. Such sensitivity can reduce design calculations and may have a potential to unify the traditional and optimization methods. Weight versus reliability traced out an inverted-S-shaped graph. The center of the graph corresponded to mean valued design. A heavy design with weight approaching infinity could be produced for a near-zero rate of failure. Weight can be reduced to a small value for a most failure-prone design. Probabilistic modeling of load and material properties remained a challenge.

Patnaik, Surya↗

NASA NTRS2012

Creation of a Rapid High-Fidelity Aerodynamics Module for a Multidisciplinary Design Environment

In the traditional aerospace vehicle design process, each successive design phase is accompanied by an increment in the modeling fidelity of the disciplinary analyses being performed. This trend follows a corresponding shrinking of the design space as more and more design decisions are locked in. The correlated increase in knowledge about the design and decrease in design freedom occurs partly because increases in modeling fidelity are usually accompanied by significant increases in the computational expense of performing the analyses. When running high fidelity analyses, it is not usually feasible to explore a large number of variations, and so design space exploration is reserved for conceptual design, and higher fidelity analyses are run only once a specific point design has been selected to carry forward. The designs produced by this traditional process have been recognized as being limited by the uncertainty that is present early on due to the use of lower fidelity analyses. For example, uncertainty in aerodynamics predictions produces uncertainty in trajectory optimization, which can impact overall vehicle sizing. This effect can become more significant when trajectories are being shaped by active constraints. For example, if an optimal trajectory is running up against a normal load factor constraint, inaccuracies in the aerodynamic coefficient predictions can cause a feasible trajectory to be considered infeasible, or vice versa. For this reason, a trade must always be performed between the desired fidelity and the resources available. Apart from this trade between fidelity and computational expense, it is very desirable to use higher fidelity analyses earlier in the design process. A large body of work has been performed to this end, led by efforts in the area of surrogate modeling. In surrogate modeling, an up-front investment is made by running a high fidelity code over a Design of Experiments (DOE); once completed, the DOE data is used to create a surrogate model, which captures the relationships between input variables and responses into regression equations. Depending on the dimensionality of the problem and the fidelity of the code for which a surrogate model is being created, the initial DOE can itself be computationally prohibitive to run. Cokriging, a modeling approach from the field of geostatistics, provides a desirable compromise between computational expense and fidelity. To do this, cokriging leverages a large body of data generated by a low fidelity analysis, combines it with a smaller set of data from a higher fidelity analysis, and creates a kriging surrogate model with prediction fidelity approaching that of the higher fidelity analysis. When integrated into a multidisciplinary environment, a disciplinary analysis module employing cokriging can raise the analysis fidelity without drastically impacting the expense of design iterations. This is demonstrated through the creation of an aerodynamics analysis module in NASA’s OpenMDAO framework. Aerodynamic analyses including Missile DATCOM, APAS, and USM3D are leveraged to create high fidelity aerodynamics decks for parametric vehicle geometries, which are created in NASA’s Vehicle Sketch Pad (VSP). Several trade studies are performed to examine the achieved level of model fidelity, and the overall impact to vehicle design is quantified.

Aerodynamic Properties↗

NASA NTRS2024

3D Scanning System to Assess Gravity-Dependent Body Shape Changes

The human body shows unique physiological and morphological changes when exposed to different gravity conditions, including muscle atrophy, fluid shift, spinal elongation, and body posture adjustments. Such changes need to be incorporated for human-system integration in the vehicle habitat, garment, and spacesuit designs, as inaccurate body measurements can result in suboptimal crew protection that can potentially decrease injury tolerance. However, the traditional linear measurements, such as stature, segment lengths or circumferences measured using a caliper or tape measure, often show limited consistency and are unable to capture the nonlinear characteristics of the human body. While 3D body scanning can provide significant advantages over linear measurements, the technologies have not been fully developed or customized for in-flight scanning. For ground laboratory use, several different scanner types are commercially available. However, in-flight scanning requires additional technical considerations, such as minimal scan time, simplified calibration, and sufficient capture volume. This work aims to develop a prototype 3-D body scanning system that is customized for in-flight use to scan crewmembers, with the configuration and performance optimized for detecting known gravity-dependent body shape and posture changes. A hardware system will be custom built using a network of commercial off-the-shelf 3D sensors. The sensor parameters and settings will be optimized to detect the targeted body shape changes, specifically using body manikins of which the shape and size are iteratively permuted to simulate the known changes by fluid shift and spinal elongation. The capture volume will be also matched for a range of body sizes from a 1st percentile female to 99th percentile male. Unintentional body motions or floating in microgravity will be also simulated and incorporated. A data acquisition software will be developed for efficient in-flight operations with minimal overhead and easy-to-use user interface. A simplified calibration procedure will be designed for robust scanning against frequent vibration or unexpected sensor position shifts. The system will be tested in the ground laboratory for accuracy and reliability against a reference scanning system. New anthropometry measurements will be also identified to sensitively capture the gravity dependent body shape changes, in addition to the traditional anthropometry measurements. A novel landmark-based technique will be tested for consistent anthropometry measurements across posture variations. If successfully developed and deployed, the new system is expected to provide previously unavailable body shape and size data from different gravitational environments, including 0-g, 1/6-g, and 1-g. Such data can improve suit fit, habitat design, exercise efficacy quantification and sizing of orthostatic intolerance garments.

K H Kim↗

NASA NTRS2024

3D Scanning System to Assess Gravity-Dependent Body Shape Changes

K H Kim↗

NASA NTRS2004

Bayesian Vision for Shape Recovery

We present a new Bayesian vision technique that aims at recovering a shape from two or more noisy observations taken under similar lighting conditions. The shape is parametrized by a piecewise linear height field, textured by a piecewise linear irradiance field, and we assume Gaussian Markovian priors for both shape vertices and irradiance variables. The observation process. also known as rendering, is modeled by a non-affine projection (e.g. perspective projection) followed by a convolution with a piecewise linear point spread function. and contamination by additive Gaussian noise. We assume that the observation parameters are calibrated beforehand. The major novelty of the proposed method consists of marginalizing out the irradiances considered as nuisance parameters, which is achieved by Laplace approximations. This reduces the inference to minimizing an energy that only depends on the shape vertices, and therefore allows an efficient Iterated Conditional Mode (ICM) optimization scheme to be implemented. A Gaussian approximation of the posterior shape density is computed, thus providing estimates both the geometry and its uncertainty. We illustrate the effectiveness of the new method by shape reconstruction results in a 2D case. A 3D version is currently under development and aims at recovering a surface from multiple images, reconstructing the topography by marginalizing out both albedo and shading.

Jalobeanu, Andre↗

NASA NTRS2008

A Physical Model to Estimate Snowfall over Land using AMSU-B Observations

In this study, we present an improved physical model to retrieve snowfall rate over land using brightness temperature observations from the National Oceanic and Atmospheric Administration's (NOAA) Advanced Microwave Sounder Unit-B (AMSU-B) at 89 GHz, 150 GHz, 183.3 +/- 1 GHz, 183.3 +/- 3 GHz, and 183.3 +/- 7 GHz. The retrieval model is applied to the New England blizzard of March 5, 2001 which deposited about 75 cm of snow over much of Vermont, New Hampshire, and northern New York. In this improved physical model, prior retrieval assumptions about snowflake shape, particle size distributions, environmental conditions, and optimization methodology have been updated. Here, single scattering parameters for snow particles are calculated with the Discrete-Dipole Approximation (DDA) method instead of assuming spherical shapes. Five different snow particle models (hexagonal columns, hexagonal plates, and three different kinds of aggregates) are considered. Snow particle size distributions are assumed to vary with air temperature and to follow aircraft measurements described by previous studies. Brightness temperatures at AMSU-B frequencies for the New England blizzard are calculated using these DDA calculated single scattering parameters and particle size distributions. The vertical profiles of pressure, temperature, relative humidity and hydrometeors are provided by MM5 model simulations. These profiles are treated as the a priori data base in the Bayesian retrieval algorithm. In algorithm applications to the blizzard data, calculated brightness temperatures associated with selected database profiles agree with AMSU-B observations to within about +/- 5 K at all five frequencies. Retrieved snowfall rates compare favorably with the near-concurrent National Weather Service (NWS) radar reflectivity measurements. The relationships between the NWS radar measured reflectivities Z(sub e) and retrieved snowfall rate R for a given snow particle model are derived by a histogram matching technique. All of these Z(sub e)-R relationships fall in the range of previously established Z(sub e)-R relationships for snowfall. This suggests that the current physical model developed in this study can reliably estimate the snowfall rate over land using the AMSU-B measured brightness temperatures.

Kim, Min-Jeong↗

NASA NTRS1989

A finite element based method for solution of optimal control problems

A temporal finite element based on a mixed form of the Hamiltonian weak principle is presented for optimal control problems. The mixed form of this principle contains both states and costates as primary variables that are expanded in terms of elemental values and simple shape functions. Unlike other variational approaches to optimal control problems, however, time derivatives of the states and costates do not appear in the governing variational equation. Instead, the only quantities whose time derivatives appear therein are virtual states and virtual costates. Also noteworthy among characteristics of the finite element formulation is the fact that in the algebraic equations which contain costates, they appear linearly. Thus, the remaining equations can be solved iteratively without initial guesses for the costates; this reduces the size of the problem by about a factor of two. Numerical results are presented herein for an elementary trajectory optimization problem which show very good agreement with the exact solution along with excellent computational efficiency and self-starting capability. The goal is to evaluate the feasibility of this approach for real-time guidance applications. To this end, a simplified two-stage, four-state model for an advanced launch vehicle application is presented which is suitable for finite element solution.

Bless, Robert R.↗

NASA NTRS2020

Optimization of Low Reynolds Number Airfoils for Martian Rotor Applications Using an Evolutionary Algorithm

The Mars Helicopter (MH) will be flying on the NASA Mars 2020 rover mission scheduled to launch in July of 2020. Research is being performed at the Jet Propulsion Laboratory (JPL) and NASA Ames Research Center to extend the current capabilities and develop the Mars Science Helicopter (MSH) as the next possible step for Martian rotorcraft. The low atmospheric density and the relatively small-scale rotors result in very low chord-based Reynolds number flows over the rotor airfoils. The low Reynolds number regime results in rapid performance degradation for conventional airfoils due to laminar separation without reattachment. Unconventional airfoil shapes with sharp leading edges are explored and optimized for aerodynamic performance at representative Reynolds-Mach combinations for a concept rotor. Sharp leading edges initiate immediate flow separation, and the occurrence of large-scale vortex shedding is found to contribute to the relative performance increase of the optimized airfoils, compared to conventional airfoil shapes. The oscillations are shown to occur independent from laminar-turbulent transition and therefore result in sustainable performance at lower Reynolds numbers. Comparisons are presented to conventional airfoil shapes and peak lift-to-drag ratio increases between 17% and 41% are observed for similar section lift.

Koning, Witold J.↗

NASA NTRS1965

Design optimization of sandwich nose fairings

Evaluation of sandwich shaped nose fairings for Saturn launch vehicle

NOSE↗

DOE OSTI2018

Final Scientific / Technical Report: Enabling Technologies for Heavy-Duty Vehicles – Cummins 55BTE

The Cummins 55% BTE (55BTE) program has completed the planned technical work on the project. This work includes the planned engine system demonstration in pursuit of the goal of demonstrating a peak system brake thermal efficiency (BTE) of 55%. The engine system included a high efficiency diesel engine integrated with a state-of-the-art waste heat recovery (WHR) system and an advanced aftertreatment system capable of meeting the current emissions standards. While the ultimate program goal of 55% BTE was not fully achieved due to hardware issues during the final testing phase, the program demonstrated a significant increase in reported engine system BTE for a heavy duty sized engine. The previous demonstrations in the Department of Energy funded SuperTruck 1 programs ranged between 50% - 51% BTE. The Cummins 55% BTE program demonstrated 54% BTE. Additionally, the program established a revised path-to-target showing how the system could be improved to reach the ultimate program goal of 55% BTE with some minor modification to the engine system. The changes in the revised path-to-target were unable to be completed during the course of this program due to time and money constraints placed on the program. The program’s goals were challenging in both scope and timing. Although the program’s goal can be simply stated in terms of demonstrating a system efficiency of 55%, the achievement of a heavy-duty diesel engine capable of full torque curve operation, adequate transient performance, low emissions and high brake thermal efficiency (>51% BTE) had not been previously demonstrated in a heavy-duty engine. The closest efforts to date included the SuperTruck 1 programs referenced earlier. The program made several advancements in all system areas. The combustion system was re-designed for a shorter combustion duration and lower in-cylinder heat loss. This was achieved through optimization of the fuel injection rate shape, number of spray holes, piston bowl shape, compression ratio, piston oil cooling, heat flow through the piston and in-cylinder charge motion. The air handling system was re-designed to provide cooled EGR at virtually no pumping penalty. This was achieved through implementation of a dual loop EGR system, reduction of EGR system pressure drop, and implementation of advanced turbocharger efficiency technologies. The engine friction and parasitic signature was dramatically reduced by the program through adoption of variable flow pumps, advanced rings and coatings, rollerized valvetrain, adoption of low viscosity lubricants and reduction in cylinder line bore distortion. The aftertreatment system was optimized through use of low dP substrates and an ammonia gas injection system. The WHR system development included the use of a dual-entry turbine and a mixed charger cooler. Finding and implementing these solutions in a short two-year program at the budgeted funding provided the greatest challenge for the program.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1990

The shape of Eros

Monte Carlo simulations are presently used to optimize estimation, ascertain associated errors, and guide bias-correction procedures, for the Eros polar silhouette convex hull that has been estimated from radar echo spectra. This hull is trapezoidal; this nonaxisymmetric shape may account for odd harmonics in Eros' echo spectral signature as a function of rotation phase. Additional constraints have been obtained for the figure of Eros through the inversion of the optical lightcurve to estimate the asteroid's two-dimensional average of the three-dimensional shape. This 'mean cross-section' and the polar silhouette exhibit similar elongations.

Ostro, S. J.↗

NASA NTRS2014

Potential for Integrating Entry Guidance into the Multi-Disciplinary Entry Vehicle Optimization Environment

The state-of-the-art in vehicle design decouples flight feasible trajectory generation from the optimization process of an entry spacecraft shape. The disadvantage to this decoupled process is seen when a particular aeroshell does not meet in-flight requirements when integrated into Guidance, Navigation, and Control simulations. It is postulated that the integration of a guidance algorithm into the design process will provide a real-time, rapid trajectory generation technique to enhance the robustness of vehicle design solutions. The potential benefit of this integration is a reduction in design cycles (possible cost savings) and increased accuracy in the aerothermal environment (possible mass savings). This work examines two aspects: 1) the performance of a reference tracking guidance algorithm for five different geometries with the same reference trajectory and 2) the potential of mass savings from improved aerothermal predictions. An Apollo Derived Guidance (ADG) algorithm is used in this study. The baseline geometry and five test case geometries were flown using the same baseline trajectory. The guided trajectory results are compared to separate trajectories determined in a vehicle optimization study conducted for NASA's Mars Entry, Descent, and Landing System Analysis. This study revealed several aspects regarding the potential gains and required developments for integrating a guidance algorithm into the vehicle optimization environment. First, the generation of flight feasible trajectories is only as good as the robustness of the guidance algorithm. The set of dispersed geometries modelled aerodynamic dispersions that ranged from +/-1% to +/-17% and a single extreme case was modelled where the aerodynamics were approximately 80% less than the baseline geometry. The ADG, as expected, was able to guide the vehicle into the aeroshell separation box at the target location for dispersions up to 17%, but failed for the 80% dispersion cases. Finally, the results revealed that including flight feasible trajectories for a set of dispersed geometries has the potential to save mass up to 430 kg.

spacecraft guidance↗

NASA NTRS2007

Build-Up Approach to Updating the Mock Quiet Spike Beam Model

When a new aircraft is designed or a modification is done to an existing aircraft, the aeroelastic properties of the aircraft should be examined to ensure the aircraft is flight worthy. Evaluating the aeroelastic properties of a new or modified aircraft can include performing a variety of analyses, such as modal and flutter analyses. In order to produce accurate results from these analyses, it is imperative to work with finite element models (FEM) that have been validated by or correlated to ground vibration test (GVT) data, Updating an analytical model using measured data is a challenge in the area of structural dynamics. The analytical model update process encompasses a series of optimizations that match analytical frequencies and mode shapes to the measured modal characteristics of structure. In the past, the method used to update a model to test data was "trial and error." This is an inefficient method - running a modal analysis, comparing the analytical results to the GVT data, manually modifying one or more structural parameters (mass, CG, inertia, area, etc.), rerunning the analysis, and comparing the new analytical modal characteristics to the GVT modal data. If the match is close enough (close enough defined by analyst's updating requirements), then the updating process is completed. If the match does not meet updating-requirements, then the parameters are changed again and the process is repeated. Clearly, this manual optimization process is highly inefficient for large FEM's and/or a large number of structural parameters. NASA Dryden Flight Research Center (DFRC) has developed, in-house, a Mode Matching Code that automates the above-mentioned optimization process, DFRC's in-house Mode Matching Code reads mode shapes and frequencies acquired from GVT to create the target model. It also reads the current analytical model, as we11 as the design variables and their upper and lower limits. It performs a modal analysis on this model and modifies it to create an updated model that has similar mode shapes and frequencies as those of the target model. The Mode Matching Code output frequencies and modal assurance criteria (MAC) values that allow for the quantified comparison of the updated model versus the target model. A recent application of this code is the F453 supersonic flight testing platform, NASA DFRC possesses a modified F-15B that is used as a test bed aircraft for supersonic flight experiments. Traditionally, the finite element model of the test article is generated. A GVT is done on the test article ta validate and update its FEM. This FEM is then mated to the F-15B model, which was correlated to GVT data in fall of 2004, A GVT is conducted with the test article mated to the aircraft, and this mated F-15B/ test article FEM is correlated to this final GVT.

Herrera, Claudia Y.↗

DOE OSTI2022

Mapping the space of quasisymmetric stellarators using optimized near-axis expansion

A method is demonstrated to rapidly calculate the shapes and properties of quasi-axisymmetric and quasi-helically symmetric stellarators. In this approach, optimization is applied to the equations of magnetohydrodynamic equilibrium and quasisymmetry, expanded in the small distance from the magnetic axis, as formulated by Garren & Boozer [ Phys. Fluids B, vol. 3, 1991, p. 2805]. Due to the reduction of the equations by the expansion, the computational cost is significantly reduced, to times of the order of 1 cpu second, enabling wide and high-resolution scans over parameter space. In contrast to traditional stellarator optimization, here, the cost function serves to maximize the volume in which the expansion is accurate. A key term in the cost function is $\| \boldsymbol {\nabla }\boldsymbol B \|$ , the norm of the magnetic field gradient, to maximize scale lengths in the field. Using this method, a database of $5\times 10^5$ optimized configurations is calculated and presented. Quasisymmetric configurations are observed to exist in continuous bands, varying in the ratio of the magnetic axis length to average major radius. Several qualitatively new types of configuration are found, including quasi-helically symmetric fields in which the number of field periods is two or more than six.

Landreman, Matt (ORCID:000000027233577X)↗

NASA NTRS2001

Robust Airfoil Optimization to Achieve Consistent Drag Reduction Over a Mach Range

We prove mathematically that in order to avoid point-optimization at the sampled design points for multipoint airfoil optimization, the number of design points must be greater than the number of free-design variables. To overcome point-optimization at the sampled design points, a robust airfoil optimization method (called the profile optimization method) is developed and analyzed. This optimization method aims at a consistent drag reduction over a given Mach range and has three advantages: (a) it prevents severe degradation in the off-design performance by using a smart descent direction in each optimization iteration, (b) there is no random airfoil shape distortion for any iterate it generates, and (c) it allows a designer to make a trade-off between a truly optimized airfoil and the amount of computing time consumed. For illustration purposes, we use the profile optimization method to solve a lift-constrained drag minimization problem for 2-D airfoil in Euler flow with 20 free-design variables. A comparison with other airfoil optimization methods is also included.

Li, Wu↗

DOE OSTI2022

Dark Energy Survey Year 3 results: Cosmological constraints from galaxy clustering and galaxy-galaxy lensing using the MagLim lens sample

The cosmological information extracted from photometric surveys is most robust when multiple probes of the large scale structure of the Universe are used. Two of the most sensitive probes are the clustering of galaxies and the tangential shear of background galaxy shapes produced by those foreground galaxies, so-called galaxy-galaxy lensing. Combining the measurements of these two two-point functions leads to cosmological constraints that are independent of the way galaxies trace matter (the galaxy bias factor). The optimal choice of foreground, or lens, galaxies is governed by the joint, but conflicting requirements to obtain accurate redshift information and large statistics. We present cosmological results from the full 5000 deg 2 of the Dark Energy Survey’s first three years of observations (Y3) combining those two-point functions, using for the first time a magnitude-limited lens sample (MagLim) of 11 million galaxies, especially selected to optimize such combination, and 100 million background shapes. We consider two flat cosmological models, the Standard Model with dark energy and cold dark matter ( Λ CDM ) a variation with a free parameter for the dark energy equation of state ( w CDM ). Both models are marginalized over 25 astrophysical and systematic nuisance parameters. In Λ CDM we obtain for the matter density Ω m = 0.320 - 0.034 + 0.041 and for the clustering amplitude S 8 ≡ σ 8 ( Ω m / 0.3 ) 0.5 = 0.778 - 0.031 + 0.037 , at 68% C.L. The latter is only 1 σ smaller than the prediction in this model informed by measurements of the cosmic microwave background by the Planck satellite. In w CDM we find Ω m = 0.32 - 0.046 + 0.044 , S 8 = 0.777 - 0.051 + 0.049 and dark energy equation of state w = - 1.031 - 0.379 + 0.218 . We find that including smaller scales, while marginalizing over nonlinear galaxy bias, improves the constraining power in the Ω m - S 8 plane by 31% and in the Ω m - w plane by 41% while yielding consistent cosmological parameters from those in the linear bias case. These results are combined with those from cosmic shear in a companion paper to present full DES-Y3 constraints from the three two-point functions ( 3 × 2 pt ).

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Au x Pd (300‐ x ) Alloy Nanoparticles for the Oxygen Reduction Reaction in Alkaline Media

Abstract Au x Pd (300‐ x ) nanoalloys were prepared using a dendrimer‐templating method and their electrocatalytic efficiencies towards the oxygen reduction reaction (ORR) were analyzed in alkaline media. The composition‐dependent PdO x reduction potentials of the Au x Pd (300‐ x ) nanoalloys were correlated to the oxygen‐binding (O‐binding) energy of the catalysts. Multiple PdO x reduction peaks were present for the Au 150 Pd 150 and Au 50 Pd 250 catalysts. These peaks were assigned to the alloyed and bulk‐like Pd active sites on the alloyed surface. The results described here are significant because modulation of the O‐binding energies improved the ORR activity on the nanoalloys. Specifically, a linear trend in O‐binding energies of Au x Pd (300‐ x ) dendrimers (DENs) as a function of Pd composition resulted in a volcano‐shaped trend in ORR activity. The optimal O‐binding energy of Au 50 Pd 250 resulted in an approximate 89 mV shift in PdO x reduction relative to Pd 300 and a shift of approximately 76 mV in ORR peak potential.

Trindell, Jamie A.↗

DOE OSTI2024

A dynamic Bayesian optimized active recommender system for curiosity-driven partially Human-in-the-loop automated experiments

Optimization of experimental materials synthesis and characterization through active learning methods has been growing over the last decade, with examples ranging from measurements of diffraction on combinatorial alloys at synchrotrons, to searches through chemical space with automated synthesis robots for perovskites. In virtually all cases, the target property of interest for optimization is defined a priori with the ability to shift the trajectory of the optimization based on human-identified findings during the experiment is lacking. Thus, to highlight the best of both human operators and AI-driven experiments, here we present the development of a human–AI collaborated experimental workflow, via a Bayesian optimized active recommender system (BOARS), to shape targets on the fly with human real-time feedback. Here, the human guidance overpowers AI at early iteration when prior knowledge (uncertainty) is minimal (higher), while the AI overpowers the human during later iterations to accelerate the process with the human-assessed goal. We showcase examples of this framework applied to pre-acquired piezoresponse force spectroscopy of a ferroelectric thin film, and in real-time on an atomic force microscope, with human assessment to find symmetric hysteresis loops. It is found that such features appear more affected by subsurface defects than the local domain structure. This work shows the utility of human–AI approaches for curiosity driven exploration of systems across experimental domains.

36 MATERIALS SCIENCE↗