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DOE OSTI2019

Greenhouse Effect in Photovoltaic Cells to Enhance Efficiency of Power Beam Conversion

Recent progress in semiconductor materials with minor nonradiative recombination has stimulated investigations of novel photovoltaic (PV) converters with optical control of radiative emission. Angle restricted emission was experimentally demonstrated in PV devices with external photon recycling due to specific photonic crystals or mirrors. In this work we investigate the power beam conversion by the cell with front “greenhouse” filter, which transmits the laser light, but recycles the low energy bandgap quanta emitted by the semiconductor cell. Here, we calculate the limiting characteristics of the greenhouse PV converters and optimize design of the converter taking into account the nonradiative recombination processes. In optimized devices addition of the greenhouse filter can increase power beam conversion efficiency by several percent.

14 SOLAR ENERGY↗

DOE OSTI2015

Multi-scale Material Parameter Identification Using LS-DYNA® and LS-OPT®

Ever-tightening regulations on fuel economy and carbon emissions demand continual innovation in finding ways for reducing vehicle mass. Classical methods for computational mass reduction include sizing, shape and topology optimization. One of the few remaining options for weight reduction can be found in materials engineering and material design optimization. Apart from considering different types of materials by adding material diversity, an appealing option in automotive design is to engineer steel alloys for the purpose of reducing thickness while retaining sufficient strength and ductility required for durability and safety. Such a project was proposed and is currently being executed under the auspices of the United States Automotive Materials Partnership (USAMP) funded by the Department of Energy. Under this program, new steel alloys (Third Generation Advanced High Strength Steel or 3GAHSS) are being designed, tested and integrated with the remaining design variables of a benchmark vehicle Finite Element model. In this project the principal phases identified are (i) material identification, (ii) formability optimization and (iii) multi-disciplinary vehicle optimization. This paper serves as an introduction to the LS-OPT methodology and therefore mainly focuses on the first phase, namely an approach to integrate material identification using material models of different length scales. For this purpose, a multi-scale material identification strategy, consisting of a Crystal Plasticity (CP) material model and a Homogenized State Variable (SV) model, is discussed and demonstrated. The paper concludes with proposals for integrating the multi-scale methodology into the overall vehicle design.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Optimizing the Composite Cathode Microstructure in All‐Solid‐State Batteries by Structure‐Resolved Simulations

Abstract All‐solid‐state batteries are considered as an enabler for applications requiring high energy and power density. However, they still fall short of their theoretical potential due to various limitations. One issue is poor charge transport kinetics resulting from both material inherit limitations and non‐optimized design. Therefore, a better understanding of the relevant properties of the cathode microstructure is necessary to improve cell performance. In this article, we identify optimization potentials of the composite cathode by structure‐resolved electrochemical 3D‐simulations. In our simulation study, we investigate the influence of cathode active material fraction, density, particle size, and active material properties on cell performance. Special focus is set on the impact of grain boundaries on the cathode design. Based on our simulation results, we can predict target values for cell manufacturing and reveal promising optimization strategies for an improved cathode design.

25 ENERGY STORAGE↗

DOE OSTI2021

Adjoint DSMC for nonlinear Boltzmann equation constrained optimization

Applications for kinetic equations such as optimal design and inverse problems often involve finding unknown parameters through gradient-based optimization algorithms. Based on the adjoint-state method, we derive two different frameworks for approximating the gradient of an objective functional constrained by the nonlinear Boltzmann equation. While the forward problem can be solved by the DSMC method, it is difficult to efficiently solve the high-dimensional continuous adjoint equation obtained by the “optimize-then-discretize” approach. This challenge motivates us to propose an adjoint DSMC method following the “discretize-then-optimize” approach for Boltzmann-constrained optimization. We also analyze the properties of the two frameworks and their connections. Here, several numerical examples are presented to demonstrate their accuracy and efficiency.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Exploring scenarios for enhanced fuel compression and performance on the National Ignition Facility with machine-learning-aided design techniques

Recent fusion experiments on the National Ignition Facility (NIF) have achieved ignition, producing multi-MJ fusion yields for input laser energies of roughly 2 MJ [Abu-Shawareb et al., Phys. Rev. Lett. 132, 065102 (2024)]. Building on the success of the target designs that have achieved ignition, we explore new implosion scenarios predicted to generate significantly more compression of the dense DT ice layer and correspondingly higher yields while preserving many of the key physics characteristics of present-day ignition designs. Our main result is a novel 3-shock implosion scheme that effectively minimizes the shock-induced entropy in the dense, accelerating DT shell and maximizes the resulting fuel compression subject to a fixed leading shock strength consistent with present-day ignition experiments, which is necessary to melt the crystalline high-density carbon ablator. Compared to the first NIF experiment to fulfill Lawson's ignition criterion, shot N210808 [Abu-Shawareb et al., Phys. Rev. Lett. 129, 075001 (2022)], our design exhibits a 40% increase in simulated peak areal density (ρR) and a 5× increase in 1D fusion yield using a 4% lighter ablator and identical DT payloads. We also present a complete integrated 2D hohlraum design and laser pulse specifications capable of generating the desired 3-shock drive and maintaining control of the low-mode capsule implosion symmetry, where the increase in simulated 2D yield relative to N210808 is > 10×. This new implosion regime was discovered with help from a machine-learning-enabled capsule design optimization framework. We outline the workflow this automated tool uses to identify improved design candidates by running several rounds of capsule simulations, constructing a surrogate model mapping input variations to key physics output quantities, and querying the resulting statistical model to propose adjustments to the x-ray drive and capsule to reach a set of physics objectives prescribed by the designer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

A Hybrid Gradient Method to Designing Bayesian Experiments for Implicit Models

Bayesian experimental design (BED) aims at designing an experiment to maximize the information gathering from the collected data. The optimal design is usually achieved by maximizing the mutual information (MI) between the data and the model parameters. When the analytical expression of the MI is unavailable, e.g.,having implicit models with intractable data distributions, a neural network-based lower bound of the MI was recently proposed and a gradient ascent method was used to maximize the lower bound [1]. However, the approach in [1] requires a pathwise sampling path to compute the gradient of the MI lower bound with respect to the design variables, and such a pathwise sampling path is usually inaccessible for implicit models. In this work, we propose a hybrid gradient approach that leverages recent advances in variational MI estimator and evolution strategies (ES)combined with black-box stochastic gradient ascent (SGA) to maximize the MI lower bound. This allows the design process to be achieved through a unified scalable procedure for implicit models without sampling path gradients. Several experiments demonstrate that our approach significantly improves the scalability of BED for implicit models in high-dimensional design space.

Zhang, Jiaxin↗

DOE OSTI2024

Nuclear waste attributes of near-term deployable small modular reactors

The nuclear waste attributes of near-term deployable SMRs were assessed using established nuclear waste metrics, which are the DU mass, SNF mass, volume, activity, decay heat, radiotoxicity, and decommissioning LLW volumes. Metrics normalized per unit electricity generation were compared to a reference large PWR. Three SMRs, VOYGR, Natrium, and Xe-100, were selected because they represent a range of reactor and fuel technologies and are active designs deployable by the decade’s end. The SMR nuclear waste attributes show both some similarities to the PWR and some significant differences caused by reactor-specific design features. The DU mass is equivalent to or slightly higher than the PWR. Back-end waste attributes for SNF disposition vary, but the differences have a limited impact on long-term repository isolation. SMR designs can vary significantly in SNF volume (and thus heat generation density). However, these differences are amenable to design optimization for handling, storage, transportation, and disposal technologies. Nuclear waste attributes from decommissioning vary depending on design and decommissioning technology choices. Given the analysis results in this study and assuming appropriate waste management system and operational optimization, there appear to be no major challenges to managing SMR nuclear wastes compared to the reference PWR.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Designing networks: A mixed-integer linear optimization approach

Designing networks with specified collective properties is useful in a variety of application areas, enabling the study of how given properties affect the behavior of network models, the downscaling of empirical networks to workable sizes, and the analysis of network temporal evolution. Despite the importance of the task, there currently exists a gap in our ability to systematically generate networks that adhere to theoretical guarantees for the given property specifications. In this work, we propose the use of Mixed-Integer Linear Optimization modeling and solution methodologies to address this Network Generation Problem. We present useful modeling techniques and apply them to mathematically express and constrain a broad class of network properties in the context of an optimization formulation. We derive complete formulations for the generation of networks that attain specified levels of connectivity, spread, assortativity and robustness, and we illustrate these via a number of computational case studies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Sensitivity analysis, surrogate modeling, and optimization of pebble-bed reactors considering normal and accident conditions

This research provides a valuable tool that streamlines the optimization process while significantly increasing its accuracy. This study creates a robust framework for reactor design optimization by incorporating comprehensive modeling using the Comprehensive Reactor Analysis Bundle, or BlueCRAB, within the Multiphysics Object-Oriented Simulation Environment (MOOSE). BlueCRAB is the United States Nuclear Regulatory Commission's code suite for non-light water reactor analysis and includes the Griffin, Pronghorn, and Bison applications. This not only improves the efficiency of the optimization process but also enhances the reliability of the results. Such a tool is essential for advancing the state-of-the-art in pebble-bed reactor technology and is critical for achieving the goals of Generation IV reactors, which aim for safe, sustainable, and economically viable nuclear energy solutions. This work presents and applies this workflow on pebble-bed reactors while considering both normal and off-normal conditions. A representative gas-cooled pebble-bed reactor at equilibrium core conditions serves as the nominal design specification for normal operation and is based on previous research. The depressurized loss-of-forced-cooling accident is deployed for off-normal conditions in this work. After defining design-related parameters and quantities of interest regarding reactor safety and performance, this multiphysics model is sampled using the MOOSE stochastic tools module. The result is a comprehensive dataset of configurations, enabling sensitivity analysis and the generation of surrogate models. Subsequently, the dataset and surrogate models are employed in two optimization studies aimed at maximizing fuel utilization and economic profit while adhering to safety and operational constraints. Performing the optimization process with fuel utilization as the metric leads to an improvement of approximately 10%, compared to engineering-judgment-based nominal conditions. The optimization on economic profit leads to an estimated increase of ~300 million USD over the lifetime of the reactor.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Quantum annealing-aided design of an ultrathin-metamaterial optical diode

Abstract Thin-film optical diodes are important elements for miniaturizing photonic systems. However, the design of optical diodes relies on empirical and heuristic approaches. This poses a significant challenge for identifying optimal structural models of optical diodes at given wavelengths. Here, we leverage a quantum annealing-enhanced active learning scheme to automatically identify optimal designs of 130 nm-thick optical diodes. An optical diode is a stratified volume diffractive film discretized into rectangular pixels, where each pixel is assigned to either a metal or dielectric. The proposed scheme identifies the optimal material states of each pixel, maximizing the quality of optical isolation at given wavelengths. Consequently, we successfully identify optimal structures at three specific wavelengths (600, 800, and 1000 nm). In the best-case scenario, when the forward transmissivity is 85%, the backward transmissivity is 0.1%. Electromagnetic field profiles reveal that the designed diode strongly supports surface plasmons coupled across counterintuitive metal–dielectric pixel arrays. Thereby, it yields the transmission of first-order diffracted light with a high amplitude. In contrast, backward transmission has decoupled surface plasmons that redirect Poynting vectors back to the incident medium, resulting in near attenuation of its transmission. In addition, we experimentally verify the optical isolation function of the optical diode.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Component-wise reduced order model lattice-type structure design

Lattice-type structures can provide a combination of stiffness with light weight that is desirable in a variety of applications. Design optimization of these structures must rely on approximations of the governing physics to render solution of a mathematical model feasible. In this paper, we propose a topology optimization (TO) formulation that approximates the governing physics using component-wise reduced order modeling as introduced in Huynh et al. (2013); Eftang and Patera (2013), which can reduce solution time by multiple orders of magnitude over a full-order finite element model while providing a relative error in the solution of 1%. In addition, the offline training data set from such component-wise models is reusable, allowing its application to many design problems for only the cost of a single offline training phase, and the component-wise method is nearly embarrassingly parallel. We also show how the parameterization chosen in our optimization allows a simplification of the component-wise reduced order model (CWROM) not noted in previous literature, for further speedup of the optimization process. Furthermore, the sensitivity of the compliance with respect to the particular parameterization is derived solely at the component level. In numerical examples, we demonstrate a 1000x speedup over a full-order FEM model with relative error of 1% and show minimum compliance designs for two different cantilever beam examples, one smaller and one larger. Finally, error bounds for the displacement field, compliance, and compliance sensitivity of the CWROM are derived.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Optimization of the design of thick, segmented scintillators for megavoltage cone-beam CT using a novel, hybrid modeling technique

Purpose: Active matrix flat-panel imagers (AMFPIs) incorporating thick, segmented scintillators have demonstrated order-of-magnitude improvements in detective quantum efficiency (DQE) at radiotherapy energies compared to systems based on conventional phosphor screens. Such improved DQE values facilitate megavoltage cone-beam CT (MV CBCT) imaging at clinically practical doses. However, the MV CBCT performance of such AMFPIs is highly dependent on the design parameters of the scintillators. In this paper, optimization of the design of segmented scintillators was explored using a hybrid modeling technique which encompasses both radiation and optical effects. Methods: Imaging performance in terms of the contrast-to-noise ratio (CNR) and spatial resolution of various hypothetical scintillator designs was examined through a hybrid technique involving Monte Carlo simulation of radiation transport in combination with simulation of optical gain distributions and optical point spread functions. The optical simulations employed optical parameters extracted from a best fit to measurement results reported in a previous investigation of a 1.13 cm thick, 1016μm pitch prototype BGO segmented scintillator. All hypothetical designs employed BGO material with a thickness and element-to-element pitch ranging from 0.5 to 6 cm and from 0.508 to 1.524 mm, respectively. In the CNR study, for each design, full tomographic scans of a contrast phantom incorporating various soft-tissue inserts were simulated at a total dose of 4 cGy. Results: Theoretical values for contrast, noise, and CNR were found to be in close agreement with empirical results from the BGO prototype, strongly supporting the validity of the modeling technique. CNR and spatial resolution for the various scintillator designs demonstrate complex behavior as scintillator thickness and element pitch are varied—with a clear trade-off between these two imaging metrics up to a thickness of ∼3 cm. Based on these results, an optimization map indicating the regions of design that provide a balance between these metrics was obtained. The map shows that, for a given set of optical parameters, scintillator thickness and pixel pitch can be judiciously chosen to maximize performance without resorting to thicker, more costly scintillators. Conclusions: Modeling radiation and optical effects in thick, segmented scintillators through use of a hybrid technique can provide a practical way to gain insight as to how to optimize the performance of such devices in radiotherapy imaging. Assisted by such modeling, the development of practical designs should greatly facilitate low-dose, soft tissue visualization employing MV CBCT imaging in external beam radiotherapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2019

Asymmetrical Magnet Shape Optimization Based on S-C Mapping for Torque Profile Mitigation in Unidirectional Application of SPMS Machine

Surface-mounted Permanent Magnet Synchronous (SPMS) machines are widely used in applications that require low torque ripple, reduced vibration and acoustic noise. For those applications of SPMSM in which only unidirectional operation is needed, asymmetric design optimization show to have significant advantages over symmetric designs. In this paper, an analytical method based on Schwarz -Christoffel mapping is presented for asymmetrical magnet shape optimization in SPMS machine. In this method, permanent magnet is divided into finite cells so that each cell can be assigned with either air (OFF) or magnet (ON). The Optimization problem is solved using Genetic Algorithms (GAs). In order to remove non-manufacturable shapes, the cluster of materials and cleaning method is used and applied into magnet cells. The analytical method can significantly reduce the computation time used by optimization process as compared with methods based on Finite Element Analysis (FEA). This method is applied to a 12-pole SPMS machine. Validation of the S-C mapping method and final results are carried out using 2D and 3D finite element analysis. Here, the results obtained demonstrate that asymmetrical magnet shape improves cogging torque and torque ripple performance of SPMS machine by a significant margin.

42 ENGINEERING↗

DOE OSTI2011

Design and Overview of 100 kV Bushing for the DNB Injector of ITER

The 100 kV bushing is one of the most important and technologically challenging Safety Important Class (SIC) components of the Diagnostic Neutral Beam (DNB) injector of ITER. It forms interface between gas insulated electrical transmission line and torus primary vacuum and acts as a vacuum feedthrough of ITER. Design optimization has been carried out to meet the electric and structural requirements based on its classification. Unlike HNB bushing, single stage bushing is designed to provide 100 kV isolation. Finite Element Analysis (FEA) based optimization has been carried out for electrostatic and structural analysis. Manufacturing assembly sequence is studied and presented in this paper. However validation of the same is foreseen from manufacturer.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Challenges and Optimization of Mu2e Proton Target Design with Radiative Cooling

Mu2e, the Muon-to-Electron Conversion Experiment, aims to identify physics beyond the Standard Model, namely, the conversion of muons to electrons without the emission of neutrinos. The muons are produced from pions generated in a production target when it is hit by an 8 GeV proton beam from the Fermilab Booster/Main Injector. The proton target design space is strongly constrained by a one-year operating lifetime and the need for radiative cooling in a vacuum environment. Uncertainties in the lifetime of the existing baseline design – a monolithic, segmented tungsten target – are large, particularly due to unknown impacts of radiation damage at the very high proton fluences expected in the experiment. We have begun evaluation of a new design utilizing Inconel 718 over the WL10 used in the existing target design. As a result, the structural design of the target has evolved significantly. This evolution focuses on lowering the target temperature, minimizing obstruction to muons, increasing structural stability, maximizing fatigue lifetime, simplifying the fabrication process, and more. The thermal management, structural stability and fatigue lifetime are emphasized here. These optimizations have led to a promising new target design for the Mu2e experiment.

Liu, Z. [Fermilab]↗

DOE OSTI2024

Robust wind farm layout optimization

Wake interactions in wind farms cause losses in annual energy production (AEP) on the order of 10%. Wind farm designers optimize the layout of the farm to mitigate wake losses, especially in the dominant site-specific wind directions. As wind turbines and wind farms grow in scale, optimization becomes more complex. Offshore wind farms regularly comprise more than 100 wind turbines and are characterized by complex boundaries due to shipping lanes, neighboring wind farms, and other constraints. Layout optimization methods are broadly split between gradient-based and gradient-free approaches. Gradient-based approaches can converge quickly and perform well for smaller, academic problems but are often sensitive to initial conditions and tuning parameters and require expert knowledge to use. On the other hand, gradient-free approaches can be more robust to problem complexities. We present a robust layout optimization approach based on a random search algorithm. The algorithm is intended for those who are not optimization experts and has few tuning parameters that need specification to achieve satisfactory results. Unlike off-the-shelf methods, which use generally available, non-domain-specific optimization routines that accept as inputs an optimization function and constraint definitions, this approach takes advantage of the relative computational costs of the different evaluations by evaluating cheaper computations first (boundary and minimum distance constraints) and running expensive AEP evaluations only if all other checks pass. Moreover, an outer genetic algorithm allows multiple solutions to evolve in parallel, enabling rapid solution development on high-performance computers. We discuss the relative ease of selecting necessary tuning parameters and demonstrate the efficacy of the genetic random search on a complex layout problem consisting of placing 70 turbines in a nonconvex and unconnected boundary region.

17 WIND ENERGY↗

DOE OSTI2015

Optimizing Irregular Applications for Energy and Performance on the Tilera Many-core Architecture

Optimizing applications simultaneously for energy and performance is a complex problem. High performance, parallel, irregular applications are notoriously hard to optimize due to their data-dependent memory accesses, lack of structured locality and complex data structures and code patterns. Irregular kernels are growing in importance in applications such as machine learning, graph analytics and combinatorial scientific computing. Performance- and energy-efficient implementation of these kernels on modern, energy efficient, multicore and many-core platforms is therefore an important and challenging problem. We present results from optimizing two irregular applications { the Louvain method for community detection (Grappolo), and high-performance conjugate gradient (HPCCG) { on the Tilera many-core system. We have significantly extended MIT's OpenTuner auto-tuning framework to conduct a detailed study of platform-independent and platform-specific optimizations to improve performance as well as reduce total energy consumption. We explore the optimization design space along three dimensions: memory layout schemes, compiler-based code transformations, and optimization of parallel loop schedules. Using auto-tuning, we demonstrate whole node energy savings of up to 41% relative to a baseline instantiation, and up to 31% relative to manually optimized variants.

irregular applications, energy opttimization, many↗

DOE OSTI2015

NREL's Water Power Software Makes a Splash; NREL Highlights, Research & Development, NREL (National Renewable Energy Laboratory)

WEC-Sim is a DOE-funded software tool being jointly developed by NREL and SNL. WEC-Sim computationally models wave energy converters (WEC), devices that generate electricity using movement of water systems such as oceans, rivers, etc. There is great potential for WECs to generate electricity, but as of yet, the industry has yet to establish a commercially viable concept. Modeling, design, and simulations tools are essential to the successful development of WECs. Commercial WEC modeling software tools can't be modified by the user. In contrast, WEC-Sim is a free, open-source, and flexible enough to be modified to meet the rapidly evolving needs of the WEC industry. By modeling the power generation performance and dynamic loads of WEC designs, WEC-Sim can help support the development of new WEC devices by optimizing designs for cost of energy and competitiveness. By being easily accessible, WEC-Sim promises to help level the playing field in the WEC industry. Importantly, WEC-Sim is also excellent at its job! In 2014, WEC-Sim was used in conjunction with NREL’s FAST modeling software to win a hydrodynamic modeling competition. WEC-Sim and FAST performed very well at predicting the motion of a test device in comparison to other modeling tools. The most recent version of WEC-Sim (v1.1) was released in April 2015.

16 TIDAL AND WAVE POWER↗