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DOE OSTI2021

Gradient-Informed Design Optimization of Select Nuclear Systems

In this work, we present a gradient-informed design optimization of nuclear reactor core components based on neutronics objectives with both continuous and discrete materials. The main argument in favor of using gradient-informed design optimization is that it scales well with increasing dimensionality of the design space. First, a challenge problem with 121 free parameters is solved with a gradient-informed method and then with a genetic algorithm. Then, a challenge problem to optimize the flux profile of a simplified assembly with eight axial zones is solved. Both challenge problems are solved using directly calculated derivatives from Tools for Sensitivity and Uncertainty Analysis Methodology Implementation (TSUNAMI) in the SCALE package. Furthermore, we demonstrate how a discrete optimization problem—selection of materials for 121 voxels—can be lifted into a continuous problem with mixed materials. In the continuous space, adjoint-based gradients are well-defined, and gradient descent is applicable. Then, a forcing function is introduced that with the selection of an appropriately sized hyperparameter can be used to guide the optimized continuous solution back into a discrete solution. This paper presents an account of the challenges that were faced when applying a gradient-informed optimization algorithm using a Monte Carlo calculation to estimate the gradient information and compares a gradient descent optimization method to a genetic algorithm optimization of the same geometry. Overall, this work demonstrates the potential use of adjoint-based gradient calculations in design optimization of nuclear systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Gains in operational flexibility, safety margins, and cost efficiencies via integrated Plant Reload Optimization platform

The U.S. Department of Energy Light Water Reactor Sustainability Program Risk-Informed Systems Analysis Pathway Plant Reload Optimization Project aims to develop an integrated, comprehensive framework offering an all-in-one solution for reload evaluations with a special focus on optimizing core design. Optimizing the fuel loading pattern is one of the most important considerations in reducing the amount of new fuel used in the core. Due to thousands of possible core configuration options, finding optimal solutions is an unachievable task for a human. The Plant ReLoad Optimization platform, which supports artificial-intelligence-based reactor core designing, is now fully capable of handling realistic problems. The Plant ReLoad Optimization platform development project aims to build a reactor core design tool that includes reactor safety and fuel performance analyses and uses artificial intelligence to support the optimization of core design solutions. The NSGA-II (Non-dominated Sorting Genetic Algorithm II) optimizer was developed and tested within RAVEN (Risk Analysis and Virtual ENvironment) to handle many constraints by using an augmented objectives methodology. The demonstration was performed with constrained multiobjective optimization of a 17 × 17 pressurized-water reactor core loading patterns to minimize fuel cost and maximize fuel cycle length.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

WE-AB-209-06: Dynamic Collimator Trajectory Algorithm for Use in VMAT Treatment Deliveries

Purpose: To develop advanced dynamic collimator positioning algorithms for optimal beam’s-eye-view (BEV) fitting of targets in VMAT procedures, including multiple metastases stereotactic radiosurgery procedures. Methods: A trajectory algorithm was developed, which can dynamically modify the angle of the collimator as a function of VMAT control point to provide optimized collimation of target volume(s). Central to this algorithm is a concept denoted “whitespace”, defined as area within the jaw-defined BEV field, outside of the PTV, and not shielded by the MLC when fit to the PTV. Calculating whitespace at all collimator angles and every control point, a two-dimensional topographical map depicting the tightness-of-fit of the MLC was generated. A variety of novel searching algorithms identified a number of candidate trajectories of continuous collimator motion. Ranking these candidate trajectories according to their accrued whitespace value produced an optimal solution for navigation of this map. Results: All trajectories were normalized to minimum possible (i.e. calculated without consideration of collimator motion constraints) accrued whitespace. On an acoustic neuroma case, a random walk algorithm generated a trajectory with 151% whitespace; random walk including a mandatory anchor point improved this to 148%; gradient search produced a trajectory with 137%; and bi-directional gradient search generated a trajectory with 130% whitespace. For comparison, a fixed collimator angle of 30° and 330° accumulated 272% and 228% of whitespace, respectively. The algorithm was tested on a clinical case with two metastases (single isocentre) and identified collimator angles that allow for simultaneous irradiation of the PTVs while minimizing normal tissue irradiation. Conclusion: Dynamic collimator trajectories have the potential to improve VMAT deliveries through increased efficiency and reduced normal tissue dose, especially in treatment of multiple cranial metastases, without significant safety concerns that hinder immediate clinical implementation.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Characterization of BNL and HPK AC-LGAD sensors with a 120 GeV proton beam

We present measurements of AC-LGADs performed at the Fermilab's test beam facility using 120 GeV protons. Here we studied the performance of various strip and pad AC-LGAD sensors that were produced by BNL and HPK. The measurements are performed with our upgraded test beam setup that utilizes a high precision telescope tracker, and a simultaneous readout of up to 7 channels per sensor, which allows detailed studies of signal sharing characteristics. These measurements allow us to assess the differences in designs between different manufacturers, and optimize them based on experimental performance. We then study several reconstruction algorithms to optimize position and time resolutions that utilize the signal sharing properties of each sensor. We present a world's first demonstration of silicon sensors in a test beam that simultaneously achieve better than 6–10 μm position and 30 ps time resolution. This represents a substantial improvement to the spatial resolution than would be obtained with binary readout of sensors with similar pitch.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Protection settings optimizer

SAND2023-06672O The Protection Settings Optimizer (PSO) uses system and fault data as inputs to formulate the problem of calculating relay settings as a mixed integer, nonlinear optimization problem (MINLP). The MINLP is solved using a genetic algorithm-based optimizer that attempts to find settings to reduce the relay operating times. The PSO protects the power system by using the steady-state fault voltages and currents, which then calculates the optimal device setting to protect the power system. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Patel, Trupal↗

DOE OSTI2022

Characterization of BNL and HPK AC-LGAD sensors with a 120 GeV proton beam

We present measurements of AC-LGADs performed at the Fermilab's test beam facility using 120 GeV protons. We studied the performance of various strip and pad AC-LGAD sensors that were produced by BNL and HPK. The measurements are performed with our upgraded test beam setup that utilizes a high precision telescope tracker, and a simultaneous readout of up to 7 channels per sensor, which allows detailed studies of signal sharing characteristics. These measurements allow us to assess the differences in designs between different manufacturers, and optimize them based on experimental performance. We then study several reconstruction algorithms to optimize position and time resolutions that utilize the signal sharing properties of each sensor. We present a world's first demonstration of silicon sensors in a test beam that simultaneously achieve better than 6-10 micron position and 30 ps time resolution. This represents a substantial improvement to the spatial resolution than would be obtained with binary readout of sensors with similar pitch.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Proximal Galerkin: A Structure-Preserving Finite Element Method for Pointwise Bound Constraints

The proximal Galerkin finite element method is a high-order, low iteration complexity, nonlinear numerical method that preserves the geometric and algebraic structure of pointwise bound constraints in infinite-dimensional function spaces. This paper introduces the proximal Galerkin method and applies it to solve free boundary problems, enforce discrete maximum principles, and develop a scalable, mesh-independent algorithm for optimal design with pointwise bound constraints. This paper also introduces the latent variable proximal point (LVPP) algorithm, from which the proximal Galerkin method derives. When analyzing the classical obstacle problem, we discover that the underlying variational inequality can be replaced by a sequence of second-order partial differential equations (PDEs) that are readily discretized and solved with, e.g., the proximal Galerkin method. Throughout this work, we arrive at several contributions that may be of independent interest. These include (1) a semilinear PDE we refer to as the entropic Poisson equation; (2) an algebraic/geometric connection between high-order positivity-preserving discretizations and certain infinite-dimensional Lie groups; and (3) a gradient-based, bound-preserving algorithm for two-field, density-based topology optimization. The complete proximal Galerkin methodology combines ideas from nonlinear programming, functional analysis, tropical algebra, and differential geometry and can potentially lead to new synergies among these areas as well as within variational and numerical analysis. Open-source implementations of our methods accompany this work to facilitate reproduction and broader adoption.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Optimal sensor network design for multi-scale, time-varying differential algebraic equation systems: Application to an entrained-flow gasifier refractory brick

An algorithm for optimal sensor network design for multi-scale, time-varying differential algebraic equation systems with non-separable dynamics is presented. As the process is time-varying, an integral normalized posterior error covariance of a multi-scale filter is minimized to obtain the optimal sensor locations. For reducing the computational cost, an adaptive sampling rate approach is considered for the slowly-varying variables. The algorithm is applied to a smart refractory brick with embedded sensors as part of an entrained-flow gasifier. Thermistors and interdigital capacitors are considered as candidate measurement technologies for estimating temperature and slag penetration profile along the gasifier wall. Finally, when the optimal set of sensors obtained from the algorithm is used for estimating temperature and slag penetration profiles in a multi-scale Kalman filter framework, satisfactory estimates are obtained despite high measurement noise and model mismatch.

42 ENGINEERING↗

DOE OSTI2016

OpenMP Parallelization and Optimization of Graph-Based Machine Learning Algorithms

In this paper, we investigate the OpenMP parallelization and optimization of two novel data classification algorithms. The new algorithms are based on graph and PDE solution techniques and provide significant accuracy and performance advantages over traditional data classification algorithms in serial mode. The methods leverage the Nystrom extension to calculate eigenvalue/eigenvectors of the graph Laplacian and this is a self-contained module that can be used in conjunction with other graph-Laplacian based methods such as spectral clustering. We use performance tools to collect the hotspots and memory access of the serial codes and use OpenMP as the parallelization language to parallelize the most time-consuming parts. Where possible, we also use library routines. We then optimize the OpenMP implementations and detail the performance on traditional supercomputer nodes (in our case a Cray XC30), and test the optimization steps on emerging testbed systems based on Intel’s Knights Corner and Landing processors. We show both performance improvement and strong scaling behavior. Finally, a large number of optimization techniques and analyses are necessary before the algorithm reaches almost ideal scaling.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

SNoGloDe: A Structured Nonlinear Global Decomposition Solver

Large-scale optimization problems often require decomposition strategies and customized algorithms to achieve optimal solutions within a reasonable time. Building on the work of Cao and Zavala (2019) for solving nonlinear two-stage stochastic programs to global optimality, we implement and extend their approach. We generalize to optimization problems reformulated with a block-angular constraint structure (e.g., temporal decomposition). Our framework, written in Python using Pyomo, is highly customizable and enables parallel execution of the decomposition. SNoGloDe allows tailored branching strategies, lower bounding problems, and candidate generators to leverage problem-specific knowledge. To demonstrate effectiveness, we compare SNoGloDe’s performance with Gurobi on a temporally decomposed produced water case study.

algorithms↗

DOE OSTI2020

Distributed Algorithm for Volt-VAr Optimization in Unbalanced Distribution System

Conservation voltage reduction (CVR) is implemented in the distribution system to reduce the voltage along the feeder with the objective to reduce the power consumption. Due to the increased penetration of distributed generators in the distribution system the centralized control is cumbersome. Hence, in this paper, a distributed algorithm is proposed for volt-var optimization (VVO) with CVR objective in a three-phase unbalanced distribution network. The proposed method is based on alternating direction method of multipliers (ADMM) algorithm. Mathematically the problem is formulated as a convex optimization problem with reactive power support from smart inverters. The convexity guarantees the solution obtained using the proposed method is a converged solution. The proposed method is validated on IEEE 4-bus and 13-bus three-phase unbalanced systems.

ADMM↗

DOE OSTI2018

Pairwise alignment for very long nucleic acid sequences

Highlights: • The PAAVLS algorithm can be employed for alignment of very long sequences. • The PAAVLS algorithm largely reduces memory demand as the Smith–Waterman algorithm. • The running times of the PAAVLS and Smith–Waterman algorithms are comparable. Sequence alignment is one of the fundamental problems in computational biology and has numerous applications. The Smith–Waterman algorithm generates optimal local alignment for pairwise alignment task and has become a standard algorithm in its field. However, the current version of the Smith–Waterman algorithm demands a significant amount of memory and is not suitable for alignment of very long sequences. On the hand, the recent DNA sequencing technologies have produced vast amounts of biological sequences. Some nucleic acid sequences are very long and cannot employ the Smith–Waterman algorithm. To this end, this study proposes the PAAVLS algorithm that follows the dynamic programming technique employed by the Smith–Waterman algorithm and largely reduces the demand of memory. The proposed PAAVLS algorithm can be employed for alignment of very long sequences, i.e., sequences contain more than 100,000,000 nucleotides, on a personal computer. Additionally, the running time of the proposed PAAVLS algorithm is comparable with the running time of the standard Smith–Waterman algorithm.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

CGSim: A Simulation Framework for Large Scale Distributed Computing Environment

Large-scale distributed computing infrastructures such as the Worldwide LHC Computing Grid (WLCG) require comprehensive simulation tools for evaluating performance, testing new algorithms, and optimizing resource allocation strategies. However, existing simulators suffer from limited scalability, hardwired algorithms, lack of real-time monitoring, and inability to generate datasets suitable for modern machine learning approaches. We present CGSim, a simulation framework for large-scale distributed computing environments that addresses these limitations. Built upon the validated SimGrid simulation framework, CGSim provides high-level abstractions for modeling heterogeneous grid environments while maintaining accuracy and scalability. Key features include a modular plugin mechanism for testing custom workflow scheduling and data movement policies, interactive real-time visualization dashboards, and automatic generation of event-level datasets suitable for AI-assisted performance modeling. We demonstrate CGSim’s capabilities through a comprehensive evaluation using production ATLAS PanDA workloads, showing significant calibration accuracy improvements across WLCG computing sites. Scalability experiments show near-linear scaling for multi-site simulations, with distributed workloads achieving 6 × better performance compared to single-site execution. The framework enables researchers to simulate WLCG-scale infrastructures with hundreds of sites and thousands of concurrent jobs within practical time budget constraints on commodity hardware.

Vatsavai, Sairam Sri [Brookhaven National Laborato↗

DOE OSTI2019

Stochastic Optimization for Integration of Renewable Energy Technologies in District Energy Systems for Cost-Effective Use

Stochastic optimization of a district energy system (DES) is investigated with renewable energy systems integration and uncertainty analysis to meet all three major types of energy consumption: electricity, heating, and cooling. A district of buildings on the campus of the University of Utah is used as a case study for the analysis. The proposed DES incorporates solar photovoltaics (PV) and wind turbines for power generation along with using the existing electrical grid. A combined heat and power (CHP) system provides the DES with power generation and thermal energy for heating. Natural gas boilers supply the remaining heating demand and electricity is used to run all of the cooling equipment. A Monte Carlo study is used to analyze the stochastic power generation from the renewable energy resources in the DES. The optimization of the DES is performed with the Particle Swarm Optimization (PSO) algorithm based on a day-ahead model. The objective of the optimization is to minimize the operating cost of the DES. The results of the study suggest that the proposed DES can achieve operating cost reductions (approximately 10% reduction with respect to the current system). The uncertainty of energy loads and power generation from renewable energy resources heavily affects the operating cost. The statistical approach shows the potential to identify probable operating costs at different time periods, which can be useful for facility managers to evaluate the operating costs of their DES.

14 SOLAR ENERGY↗

DOE OSTI2015

Consistent satellite XCO 2 retrievals from SCIAMACHY and GOSAT using the BESD algorithm

Consistent and accurate long-term data sets of global atmospheric concentrations of carbon dioxide (CO 2 ) are required for carbon cycle and climate related research. However, global data sets based on satellite observations may suffer from inconsistencies originating from the use of products derived from different satellites as needed to cover a long enough time period. One reason for inconsistencies can be the use of different retrieval algorithms. We address this potential issue by applying the same algorithm, the Bremen Optimal Estimation DOAS (BESD) algorithm, to different satellite instruments, SCIAMACHY on-board ENVISAT (March 2002–April 2012) and TANSO-FTS on-board GOSAT (launched in January 2009), to retrieve XCO 2 , the column-averaged dry-air mole fraction of CO 2 . BESD has been initially developed for SCIAMACHY XCO 2 retrievals. Here, we present the first detailed assessment of the new GOSAT BESD XCO 2 product. GOSAT BESD XCO 2 is a product generated and delivered to the MACC project for assimilation into ECMWF's Integrated Forecasting System (IFS). We describe the modifications of the BESD algorithm needed in order to retrieve XCO 2 from GOSAT and present detailed comparisons with ground-based observations of XCO 2 from the Total Carbon Column Observing Network (TCCON). We discuss detailed comparison results between all three XCO 2 data sets (SCIAMACHY, GOSAT and TCCON). The comparison results demonstrate the good consistency between the SCIAMACHY and the GOSAT XCO 2 . For example, we found a mean difference for daily averages of −0.60 ± 1.56 ppm (mean difference ± standard deviation) for GOSAT-SCIAMACHY (linear correlation coefficient r = 0.82), −0.34 ± 1.37 ppm ( r = 0.86) for GOSAT-TCCON and 0.10 ± 1.79 ppm ( r = 0.75) for SCIAMACHY-TCCON. The remaining differences between GOSAT and SCIAMACHY are likely due to non-perfect collocation (±2 h, 10° × 10° around TCCON sites), i.e., the observed air masses are not exactly identical, but likely also due to a still non-perfect BESD retrieval algorithm, which will be continuously improved in the future. Our overarching goal is to generate a satellite-derived XCO 2 data set appropriate for climate and carbon cycle research covering the longest possible time period. We therefore also plan to extend the existing SCIAMACHY and GOSAT data set discussed here by using also data from other missions (e.g., OCO-2, GOSAT-2, CarbonSat) in the future.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Modified Newton-Raphson GRAPE methods for optimal control of spin systems

Quadratic convergence throughout the active space is achieved for the gradient ascent pulse engineering (GRAPE) family of quantum optimal control algorithms. We demonstrate in this communication that the Hessian of the GRAPE fidelity functional is unusually cheap, having the same asymptotic complexity scaling as the functional itself. This leads to the possibility of using very efficient numerical optimization techniques. In particular, the Newton-Raphson method with a rational function optimization (RFO) regularized Hessian is shown in this work to require fewer system trajectory evaluations than any other algorithm in the GRAPE family. This communication describes algebraic and numerical implementation aspects (matrix exponential recycling, Hessian regularization, etc.) for the RFO Newton-Raphson version of GRAPE and reports benchmarks for common spin state control problems in magnetic resonance spectroscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

A biomimetic approach to fast selection of optimal controlled variables using multiagent algorithms and a decomposition approach

Selection of primary controlled variables (CVs) with due consideration of economic loss and ease of control is an important step for achieving optimal plant operation under design and off-design conditions. However, the computational expense of the combinatorial optimization step that is undertaken for CV selection renders the existing approaches unaffordable for fast selection of optimal CVs. Two approaches are proposed in this paper for improving the computational efficiency of the optimization step. Typically, the CV selection process is typically executed by considering the entire plant together. Opposed to that, the first approach proposed here seeks to decompose the process plant into multiple partitions based on the connectivity strength. Then the CV selection algorithm can be executed on each partition independently. The decomposition algorithm is biomimetic and has been developed, in analogy to neuroscience, mimicking how the information about the connectivity information is extracted using a dynamic casual model. This approach can significantly decrease the number of combinatorial optimization problems that needs to be solved and facilitates parallelization of the solution. In the second approach, a multiagent optimization framework is proposed that utilizes metaheuristic optimization strategies such as the efficient ant colony algorithm, simulated annealing and the genetic algorithm. These two approaches can be used by themselves or in combination. This framework enables cooperative search by a group of algorithmic agents facilitated through an information sharing protocol. These two approaches are applied to a toy problem and an acid gas removal unit as part of an integrated gasification combined cycle. This study shows how the computational time and economic and control performance of the optimal CV sets vary as the number of partitions are changed.

42 ENGINEERING↗

DOE OSTI2026

Classical combinatorial optimization scaling for random Ising models on 2D heavy-hex graphs

Motivated by near term quantum computing hardware limitations, combinatorial optimization problems that can be addressed by current quantum algorithms and noisy hardware with little or no overhead are used to probe capabilities of quantum algorithms such as the quantum approximate optimization algorithm. In this study, a specific class of near term quantum computing hardware defined combinatorial optimization problems, Ising models on heavy-hex graphs both with and without geometrically local cubic terms, are examined for their classical computational hardness via empirical computation time scaling quantification. Specifically the time-to-solution (TTS) metric using the classical heuristic simulated annealing is measured for finding optimal variable assignments (ground states), as well as the time required for the optimization software Gurobi to find an optimal variable assignment. Because of the sparsity of these Ising models, the classical algorithms are able to find optimal solutions efficiently even for large instances (i.e. 100 000 spin variables). The Ising models both with and without geometrically local cubic terms exhibit average-case linear-time or weakly quadratic scaling when solved exactly using Gurobi, and the Ising models with no cubic terms show evidence of exponential-time TTS scaling when sampled using simulated annealing. These findings point to the necessity of developing and testing more complex, namely more densely connected, optimization problems in order for quantum computing to ever have a practical advantage over classical computing. Our results are another illustration that different classical algorithms can indeed have exponentially different running times, thus making the identification of the best practical classical technique important in any quantum computing vs. classical computing comparison.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗