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Dakota, A Multilevel Parallel Object-Oriented Framework for Design Optimization, Parameter Estimation, Uncertainty Quantification, and Sensitivity Analysis: Version 6.13 Theory Manual

The Dakota toolkit provides a flexible and extensible interface between simulation codes and iterative analysis methods. Dakota contains algorithms for optimization with gradient and nongradient-based methods; uncertainty quantification with sampling, reliability, and stochastic expansion methods; parameter estimation with nonlinear least squares methods; and sensitivity/variance analysis with design of experiments and parameter study methods. These capabilities may be used on their own or as components within advanced strategies such as surrogate-based optimization, mixed integer nonlinear programming, or optimization under uncertainty. By employing object-oriented design to implement abstractions of the key components required for iterative systems analyses, the Dakota toolkit provides a flexible and extensible problem-solving environment for design and performance analysis of computational models on high performance computers. This report serves as a theoretical manual for selected algorithms implemented within the Dakota software. It is not intended as a comprehensive theoretical treatment, since a number of existing texts cover general optimization theory, statistical analysis, and other introductory topics. Rather, this manual is intended to summarize a set of Dakota-related research publications in the areas of surrogate-based optimization, uncertainty quantification, and optimization under uncertainty that provide the foundation for many of Dakota's iterative analysis capabilities.

97 MATHEMATICS AND COMPUTING↗

Dakota, A Multilevel Parallel Object-Oriented Framework for Design Optimization, Parameter Estimation, Uncertainty Quantification, and Sensitivity Analysis: Theory Manual (V.6.15)

The Dakota toolkit provides a flexible and extensible interface between simulation codes and iterative analysis methods. Dakota contains algorithms for optimization with gradient and nongradient-based methods; uncertainty quantification with sampling, reliability, and stochastic expansion methods; parameter estimation with nonlinear least squares methods; and sensitivity/variance analysis with design of experiments and parameter study methods. These capabilities may be used on their own or as components within advanced strategies such as surrogate-based optimization, mixed integer nonlinear programming, or optimization under uncertainty. By employing object-oriented design to implement abstractions of the key components required for iterative systems analyses, the Dakota toolkit provides a flexible and extensible problem-solving environment for design and performance analysis of computational models on high performance computers. This report serves as a theoretical manual for selected algorithms implemented within the Dakota software. It is not intended as a comprehensive theoretical treatment, since a number of existing texts cover general optimization theory, statistical analysis, and other introductory topics. Rather, this manual is intended to summarize a set of Dakota-related research publications in the areas of surrogate-based optimization, uncertainty quantification, and optimization under uncertainty that provide the foundation for many of Dakota's iterative analysis capabilities.

97 MATHEMATICS AND COMPUTING↗

Dakota, A Multilevel Parallel Object-Oriented Framework for Design Optimization, Parameter Estimation, Uncertainty Quantification, and Sensitivity Analysis: Version 6.16 Theory Manual

The Dakota toolkit provides a flexible and extensible interface between simulation codes and iterative analysis methods. Dakota contains algorithms for optimization with gradient and nongradient-based methods; uncertainty quantification with sampling, reliability, and stochastic expansion methods; parameter estimation with nonlinear least squares methods; and sensitivity/variance analysis with design of experiments and parameter study methods. These capabilities may be used on their own or as components within advanced strategies such as surrogate-based optimization, mixed integer nonlinear programming, or optimization under uncertainty. By employing object-oriented design to implement abstractions of the key components required for iterative systems analyses, the Dakota toolkit provides a flexible and extensible problem-solving environment for design and performance analysis of computational models on high performance computers. This report serves as a theoretical manual for selected algorithms implemented within the Dakota software. It is not intended as a comprehensive theoretical treatment, since a number of existing texts cover general optimization theory, statistical analysis, and other introductory topics. Rather, this manual is intended to summarize a set of Dakota-related research publications in the areas of surrogate-based optimization, uncertainty quantification, and optimization under uncertainty that provide the foundation for many of Dakota’s iterative analysis capabilities.

97 MATHEMATICS AND COMPUTING↗

Automated Fiber Placement Through Thickness Defect Stacking Optimization

In its 2022 commercial market outlook, Boeing forecasted an 80% increase in the global fleet through 2041 compared to 2019 pre-pandemic levels. This sharp rise in demand will drive pressure onto airframe manufacturers to ramp up production and find more efficient ways to design and manufacture airplanes. Complicating this challenge is the industry’s recent transformation from traditional metal-based airframes towards hybrid composite-metal aircraft. While composites have been used in aviation for decades, aircraft manufacturers are still struggling to design and manufacture quality parts at a high rate. Automated Fiber Placement (AFP) is one of the main manufacturing techniques used to produce large-scale composite parts. After a design has been created, a manufacturing strategy has to be developed based on the working material, part geometry, and machine capabilities. This process planning stage is essential to the AFP workflow and currently requires a high level of manual input from an experienced process planner. In an effort to automate and optimize this stage, the Computer Aided Process Planning (CAPP) module was developed. CAPP assists process planners in identifying optimal starting point location and layup strategy for each ply of a laminate. This Ply-Level Optimization (PLO) phase operates on the quantification of ply quality through predictable geometry-based defects such as gaps, overlaps, angle deviation, and steering. As you move from PLO to Laminate-Level Optimization (LLO) the design space grows exponentially, emphasizing the need for automated optimization. The work presented in this thesis expands CAPP’s functionality by comparing the planned fiber paths through the thickness of the laminate to mitigate stacked area defects and achieve an optimal laminate-level manufacturing strategy. Within CAPP, predicted gap and overlap defects are imported from Vericut Composites Programming (VCP) and then discretized to streamline the through-thickness comparison. Two objective functions are used to score different combinations of ply layup strategies based on defect stacking both globally and locally. Four combinatorial optimization algorithms were coupled with these objective functions to investigate the laminate-level manufacturing strategy design space and converge on the optimal plan. These algorithms were evaluated based on accuracy and efficiency through virtual testing on a complex tool surface. A separate LLO approach was developed to achieve near-optimal laminates in significantly less time. The end result is a software package which greatly reduces the required input from process planners, shortening the design-build cycle time and improving part quality.

AFP↗

Terminal-area flight experience with the NASA Terminal Configured Vehicle

Increases in the volume of air traffic around major terminals, as well as the advent of MLS and other sophisticated ATC techniques, have prompted the development of aircraft specifically optimized for flight in terminal areas. A modified Boeing 737, developed by NASA, is presented as an illustration of a Terminal Configured Vehicle (TCV). Among the TCV systems discussed are the electronic attitude direction indicator (EADI) and the electronic horizontal situation indicator (EHSI), both of which are advanced display systems capable of positioning the runway center line from a variety of glide slope paths, and with reference to time, i.e., the on-board computer can predict where the aircraft will be at a given number of seconds from the time of the analysis. Thus, 4-D navigation (time path) can be selected as a control mode, together with vertical and horizontal path modes.

Morello, S. A.↗

Discrete optimal control approach to a four-dimensional guidance problem near terminal areas

Description of a computer-oriented technique to generate the necessary control inputs to guide an aircraft in a given time from a given initial state to a prescribed final state subject to the constraints on airspeed, acceleration, and pitch and bank angles of the aircraft. A discrete-time mathematical model requiring five state variables and three control variables is obtained, assuming steady wind and zero sideslip. The guidance problem is posed as a discrete nonlinear optimal control problem with a cost functional of Bolza form. A solution technique for the control problem is investigated, and numerical examples are presented. It is believed that this approach should prove to be useful in automated air traffic control schemes near large terminal areas.

Nagarajan, N.↗

Optimal Design of Intensified Towers for CO2 Capture with Internal, Printed Heat Exchangers

Solvent-based carbon capture processes typically suffer from the temperature rise of the solvent due to the heat of absorption of CO2. This increased temperature is not thermodynamically favor-able and results in a significant reduction in performance in the absorber column. As opposed to interstage coolers, which only remove, cool, and return the solvent at discrete locations in the column, internal coolers that are integrated with the packing can cool the process inline, which can result in improved efficiency. This work presents the modeling of these internal coolers within an existing generic, equation-oriented absorber column model that can cool the process while allowing for simultaneous mass transfer. Optimization of this model is also performed, which is capable of optimally choosing the best locations to place these devices, such that heat removal and mass transfer area are balanced. Results of the optimization have shown that optimally placed cooling elements result in a significant increase in the capture efficiency of the process, compared to a similar column with no internal cooling, with a common trend being the cooling of the column in the temperature bulge region. It is observed that by optimally placing an internal cooler, the solvent flow rate can be decreased, and the CO2 lean loading can be increased while still maintaining the same efficiency. These process changes can lead to a substantial reduction in costs due to lower reboiler duty.

Summits, Stephen↗

Microgrid Assisted Design for Remote Areas

In this work, we present a three-stage multiobjective mixed-integer linear programming (MILP) for the optimal expansion planning and operation of isolated multienergy microgrids in remote areas. By selecting the optimal distributed generators (DGs) and energy storage systems (ESSs) mix selection, siting, sizing, and scheduling in the remote microgrid, the proposed model is targeted to minimize the annualized total cost of microgrids while enhancing the performance of the system, i.e., minimizing the voltage deviations and line power loss. To represent the electricity and heat flow between generation resources and various electrical, heating, and cooling loads in the isolated microgrid, linearized power flow, and heat flow constraints are employed in the proposed optimization model. The available capacity of DGs and ESSs are modeled as discrete constants instead of continuous variables for practical purpose. Numerical simulation results on a remote microgrid consisting of DGs, ESSs, and various loads validate the proposed method.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Design optimization of lightweight automotive seatback through additive manufacturing compression overmolding of metal polymer composites

With the growing demand for enhanced automotive fuel efficiency and environmental sustainability, there is a need for lightweighting automotive components through innovative design and manufacturing processes. Here, this study leverages a combination of numerical iterative design optimization and hybrid additive manufacturing–compression molding (AM-CM) technique for metal polymer composites to lightweight an automotive seatback. The AM-CM process enables robust mechanical interlocking between metals and composites, boasting high stiffness and strength with low overall density. Replacing metallic components with such metal polymer composites allows for comparable mechanical performance while significantly reducing the overall weight. First, the automotive seatback design space is reduced to critical load carrying regions using topology optimization and high stress concentration areas are identified using finite element analysis. Next, a lightweight metal polymer subcomponent is designed for a high stress concentration region. The full seatback frame with spatially heterogeneous material-specific design is then iteratively optimized to enable enhanced stiffness with minimal weight. Overall, the automotive seatback frame designed with location-specific metal, polymer, and metal polymer composite materials weighs 20% less than the metal-only design while exhibiting similar stiffness.

36 MATERIALS SCIENCE↗

Automation and control of laser wakefield accelerators using Bayesian optimization

Laser wakefield accelerators promise to revolutionize many areas of accelerator science. However, one of the greatest challenges to their widespread adoption is the difficulty in control and optimization of the accelerator outputs due to coupling between input parameters and the dynamic evolution of the accelerating structure. Here, we use machine learning techniques to automate a 100 MeV-scale accelerator, which optimized its outputs by simultaneously varying up to six parameters including the spectral and spatial phase of the laser and the plasma density and length. Most notably, the model built by the algorithm enabled optimization of the laser evolution that might otherwise have been missed in single-variable scans. Subtle tuning of the laser pulse shape caused an 80% increase in electron beam charge, despite the pulse length changing by just 1%.

43 PARTICLE ACCELERATORS↗

A boundary element approach to optimization of active noise control sources on three-dimensional structures

This paper presents the theoretical development of an approach to active noise control (ANC) applicable to three-dimensional radiators. The active noise control technique, termed ANC Optimization Analysis, is based on minimizing the total radiated power by adding secondary acoustic sources on the primary noise source. ANC Optimization Analysis determines the optimum magnitude and phase at which to drive the secondary control sources in order to achieve the best possible reduction in the total radiated power from the noise source/control source combination. For example, ANC Optimization Analysis predicts a 20 dB reduction in the total power radiated from a sphere of radius at a dimensionless wavenumber ka of 0.125, for a single control source representing 2.5 percent of the total area of the sphere. ANC Optimization Analysis is based on a boundary element formulation of the Helmholtz Integral Equation, and thus, the optimization analysis applies to a single frequency, while multiple frequencies can be treated through repeated analyses.

Cunefare, K. A.↗

The "Myth" of the Minimum SAR Antenna Area Constraint

A design constraint traceable to the early days of spaceborne Synthetic Aperture Radar (SAR) is known as the minimum antenna area constraint for SAR. It specifies, as the name suggests, a minimum area for SAR antennas, to optimize performance.

design↗

Statistical Multiobjective Optimization of Thiospinel CoNi 2 S 4 Nanocrystal Synthesis via Design of Experiments

Thiospinels, such as CoNi 2 S 4 , are showing promise for numerous applications, including as catalysts for the hydrogen evolution reaction, hydrodesulfurization, and oxygen evolution and reduction reactions; however, CoNi 2 S 4 has not been synthesized as small, colloidal nanocrystals with high surface-area-to-volume ratios. Traditional optimization methods to control nanocrystal attributes such as size typically rely upon one variable at a time (OVAT) methods that are not only time and labor intensive but also lack the ability to identify higher-order interactions between experimental variables that affect target outcomes. Herein, we demonstrate that a statistical design of experiments (DoE) approach can optimize the synthesis of CoNi 2 S 4 nanocrystals, allowing for control over the responses of nanocrystal size, size distribution, and isolated yield. After implementing a 2 5–2 fractional factorial design, the statistical screening of five different experimental variables identified temperature, Co:Ni precursor ratio, Co:thiol ratio, and their higher-order interactions as the most critical factors in influencing the aforementioned responses. Second-order design with a Doehlert matrix yielded polynomial functions used to predict the reaction parameters needed to individually optimize all three responses. A multiobjective optimization, allowing for the simultaneous optimization of size, size distribution, and isolated yield, predicted the synthetic conditions needed to achieve a minimum nanocrystal size of 6.1 nm, a minimum polydispersity (σ/$\bar{d}$) of 10%, and a maximum isolated yield of 99%, with a desirability of 96%. The resulting model was experimentally verified by performing reactions under the specified conditions. Furthermore, our work illustrates the advantage of multivariate experimental design as a powerful tool for accelerating control and optimization in nanocrystal syntheses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Design Optimization of Energized Composite Using Simulation and Experimental Methods

As electric vehicles (EVs) are evolving, innovative technologies like “energized composite” that can store energy in the car's body helps extend its range per charge. The composite's unique ability to function as both structural body panel and charge storage medium stems from its unique pattern design between “electrochemical areas (EcA)” and “epoxy area (EpA)”. Herein, a design optimization study is presented to obtain a balanced ratio between EcA versus EpA to maximize the charge storage ability of the composite while maintaining a decent tensile and bending strength. Simulations using ANSYS software and experimental confirmation using universal testing machines and electrochemical analyzers are used to derive optimum ratios between EcA and EpA. Uniaxial tension test and 3-point bend test have been performed to optimize the tensile and bend strengths, whereas cyclic voltammetry, galvanic charge–discharge, and electrochemical impedance spectroscopy are used to determine the electrochemical performance of various design configurations by modulating the ratios of EcA versus EpA. Overall, the highest achieved energy storage per lamina is 2531 mWh m−2 for a maximum of 81.6% EcA with a tensile strength of 417.73 MPa and bending strength of 263.13 MPa. This study is highly beneficial for EVs and aerospace applications.

energy storage↗

Global Positioning System (GPS) Precipitable Water in Forecasting Lightning at Spaceport Canaveral

This paper evaluates the use of precipitable water (PW) from Global Positioning System (GPS) in lightning prediction. Additional independent verification of an earlier model is performed. This earlier model used binary logistic regression with the following four predictor variables optimally selected from a candidate list of 23 candidate predictors: the current precipitable water value for a given time of the day, the change in GPS-PW over the past 9 hours, the KIndex, and the electric field mill value. This earlier model was not optimized for any specific forecast interval, but showed promise for 6 hour and 1.5 hour forecasts. Two new models were developed and verified. These new models were optimized for two operationally significant forecast intervals. The first model was optimized for the 0.5 hour lightning advisories issued by the 45th Weather Squadron. An additional 1.5 hours was allowed for sensor dwell, communication, calculation, analysis, and advisory decision by the forecaster. Therefore the 0.5 hour advisory model became a 2 hour forecast model for lightning within the 45th Weather Squadron advisory areas. The second model was optimized for major ground processing operations supported by the 45th Weather Squadron, which can require lightning forecasts with a lead-time of up to 7.5 hours. Using the same 1.5 lag as in the other new model, this became a 9 hour forecast model for lightning within 37 km (20 NM)) of the 45th Weather Squadron advisory areas. The two new models were built using binary logistic regression from a list of 26 candidate predictor variables: the current GPS-PW value, the change of GPS-PW over 0.5 hour increments from 0.5 to 12 hours, and the K-index. The new 2 hour model found the following for predictors to be statistically significant, listed in decreasing order of contribution to the forecast: the 0.5 hour change in GPS-PW, the 7.5 hour change in GPS-PW, the current GPS-PW value, and the KIndex. The new 9 hour forecast model found the following five independent variables to be statistically significant, listed in decreasing order of contribution to the forecast: the current GPSPW value, the 8.5 hour change in GPS-PW, the 3.5 hour change in GPS-PW, the 12 hour change in GPS-PW, and the K-Index. In both models, the GPS-PW parameters had better correlation to the lightning forecast than the K-Index, a widely used thunderstorm index. Possible future improvements to this study are discussed.

Kehrer, Kristen C.↗

The quantum efficiency of HgCdTe photodiodes in relation to the direction of illumination and to their geometry

A theoretical study of the effect of the direction of the incident light on the quantum efficiency of homogeneous HgCdTe photodiodes suitable for sensing infrared radiation in the 8-12 microns atmospheric window is presented. The probability of an excess minority carrier to reach the junction is derived as a function of its distance from the edge of the depletion region. Accordingly, the quantum efficiency of photodiodes is presented for two geometries. In the first, the light is introduced directly to the area in which it is absorbed (opaque region), while in the second, the light passes through a transparent region before it reaches the opaque region. Finally, the performance of the two types of diodes is analyzed with the objective of finding the optimal width of the absorption area. The quantum efficiency depends strongly on the way in which the light is introduced. The structure in which the radiation is absorbed following its crossing the transparent region is associated with both higher quantum efficiency and homogeneity. In addition, for absorption region widths higher than a certain minimum, the quantum efficiency in this case is insensitive to the width of the absorption region.

Rosenfeld, D.↗

Manufacturability-based optical design optimization for advanced Kirkpatrick–Baez X-ray focusing mirrors

The advanced Kirkpatrick–Baez (AKB) mirror setup is an effective and compelling solution to provide stable X-ray nano-focusing for synchrotron radiation or free-electron laser beamlines. We propose an AKB mirror design optimization approach to mitigate the difficulties associated with mirror fabrication by minimizing the total slope ranges of the four curved mirrors while achieving the expected focusing performance. In the optimization, we have considered geometry constraints to ensure the beam acceptance with the required clear aperture, the diffraction-limited focal size with the adequate numerical aperture, and the desired mirror gaps for adjustment and the necessary working distance for the sample stage. Additionally, practical constraints linked to mirror metrology and fabrication, such as mirror length limits and curvature uncertainty in measurement, are taken into account. Furthermore, progressive objective optimization eliminates the need for any initial guess, fully automating the AKB optimization process. This approach facilitates the development of an elegant Wolter-I or Wolter-III type AKB design solution that satisfies these multiple constraints. In cases where constraints cannot be simultaneously satisfied, the optimization results provide valuable insights into areas where trade-offs need to be considered. Simulations with ray tracing and wavefront propagation validate the optimized AKB design showing high tolerance to the beam incident angle.

36 MATERIALS SCIENCE↗

Patched Local Lunar Gravity Solutions using GRAIL Data

We present a method to determine local gravity fields for the Moon using Gravity Recovery and Interior Laboratory (GRAIL) data. We express gravity as gridded gravity anomalies on a sphere, and we estimate adjustments to a background global start model expressed in spherical harmonics. We processed GRAIL Ka-band range-rate data with a short-arc approach, using only data over the area of interest. We determine our gravity solutions using neighbor smoothing constraints. We divided the entire Moon into twelve regions and two polar caps, with a resolution of 0.15˚ x 0.15˚ (which is equivalent to degree and order 1199 in spherical harmonics), and determined the optimal smoothing parameter for each area by comparing localized correlations between gravity and topography for each solution set. Our selected areas share nodes with surrounding areas and they are overlapping. To mitigate boundary effects, we patch the solutions together by symmetrically omitting the boundary parts of overlapping solutions. Our new solution has been iterated, and it has improved correlations with topography when compared to a fully iterated global model. Our method requires fewer resources, and can easily handle regionally varying resolution or constraints. The smooth model describes small-scale features clearly, and can be used in local studies of the structure of the lunar crust.

Sander Goossens↗