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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2

Experimental Validation of Approximate Dynamic Programming Based Optimization and Convergence on Microgrid Applications

Stochastic optimization can better address uncertainties in power system problems. However, when state space and action space become large, many existing approaches become computationally expensive and even infeasible. Approximate dynamic programming (ADP) attracts researchers’ attention as a powerful tool for solving power system optimization problems with reduced computational cost. In this paper, in light of the existing literature, we investigate how the ADP approach with post-decision value function approximation converges to the nearly optimal solution with improved computational speed and experimentally validate the performance of the approach for a microgrid energy optimization problem. The approximation error versus the number of iteration is studied for convergence analysis of the post-decision ADP. A flowchart is provided to illustrate the proposed ADP algorithm for a microgrid energy optimization problem. The performance of ADP and dynamic programming (DP) is compared in terms of optimization error and computational time. It has found that the post-decision ADP approach can achieve competitive optimality with improved computational speed compared to the traditional DP.

Das, Avijit↗

Quantitative investigation of sooting dynamics in droplet combustion using an automated image analysis algorithm

This paper reports an image analysis approach using a newly-developed open-source program to extract quantitative measurements of soot volume fraction (SVF) from digital video images of burning n-heptane droplets. The automated program developed in this work can analyze images of fixed and untethered droplets to quantify sooting dynamics. The images analyzed in the program were taken from experiments carried out in the Multi-user Droplet Combustion Apparatus (MDCA) onboard the International Space Station (ISS). In these experiments, video imaging of burning droplets was obtained using backlighting by a laser diode with a wavelength of 653 nm. Here, the light was collimated before it passed through the droplet and soot-containing region, after which the light was then attenuated and projected onto the camera’s sensors. This technique facilitates the measurements of SVF based on the principles of the full field light extinction method (FFLEM). The measurements provide quantitative data that reveal the sooting dynamics of liquid fuels during droplet combustion processes. The analyses of a soot-attenuating image (ISS n-heptane, untethered droplet) at an instant during the burning show that the SVF distribution has a peak at the soot shell location. It then decreases due to soot oxidation when the location is further away from the burning droplet. Regarding temporal effects on the maximum SVF (SVF max ), results show that SVF max first increases after the burning is initiated until a peak value is reached, after which SVF max decreases. The SVF max values identified in this study for n-heptane are quantitatively consistent with previously reported values for fiber-supported droplets and are reached relatively early in the burning history. n-Heptane images are also analyzed to show the effects of initial droplet sizes on the maximum soot volume fraction. Results show that SVF max decreases with increasing initial droplet size, which is consistent with visual observations of less soot formed and dimmer flame brightness as Do increases.

42 ENGINEERING↗

Composable Programming of Hybrid Workflows for Quantum Simulation

We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data structures and methods that enable programming of a broad variety of complex hybrid quantum simulation applications. The abstract core of our scheme is distilled from the analysis of the current quantum simulation algorithms. Subsequently, it allows a synthesis of new hybrid algorithms and workflows via the extension, specialization, and dynamic customization of the abstract core classes defined by our design. We implement our design scheme using the hardware-agnostic programming language QCOR into the QuaSiMo library. To validate our implementation, we test and show its utility on commercial quantum processors from IBM, running some prototypical quantum simulations.

97 MATHEMATICS AND COMPUTING↗

Solving differential‐algebraic equations in power system dynamic analysis with quantum computing

Abstract Power system dynamics are generally modeled by high dimensional non‐linear differential‐algebraic equations (DAEs) given a large number of components forming the network. These DAEs' complexity can grow exponentially due to the increasing penetration of distributed energy resources, whereas their computation time becomes sensitive due to the increasing interconnection of the power grid with other energy systems. This paper demonstrates the use of quantum computing algorithms to solve DAEs for power system dynamic analysis. We leverage a symbolic programming framework to equivalently convert the power system's DAEs into ordinary differential equations (ODEs) using index reduction methods and then encode their data into qubits using amplitude encoding. The system non‐linearity is captured by Hamiltonian simulation with truncated Taylor expansion so that state variables can be updated by a quantum linear equation solver. Our results show that quantum computing can solve the power system's DAEs accurately with a computational complexity polynomial in the logarithm of the system dimension. We also illustrate the use of recent advanced tools in scientific machine learning for implementing complex computing concepts, that is, Taylor expansion, DAEs/ODEs transformation, and quantum computing solver with abstract representation for power engineering applications.

computational complexity↗

A systematic comparison of machine learning methods for modeling of dynamic processes applied to combustion emission rate modeling

Ten established, data-driven dynamic algorithms are surveyed and a practical guide for understanding these methods generated. Existing Python programming packages for implementing each algorithm are acknowledged, and the model equations necessary for prediction are presented. A case study on a coal-fired power plant’s NO x emission rates is performed, directly comparing each modeling method’s performance on a mutual system. Each model is evaluated by its root mean squared error (RMSE) on out-of-sample future horizon predictions. Optimal hyperparameters are identified using either an exhaustive search or genetic algorithm. The top five model structures of each method are used to recursively predict future NO x emission rates over a 60-step time horizon. The RMSE at each future timestep is determined, and the recursive output prediction trends compared against measurements in time. The GRU neural network is identified as the best candidate for representing the system, demonstrating accurate and stable predictions across the future horizon by all considered models, while satisfactory performance was observed in several of the ARX/NARX formulations. Finally, these efforts have contributed 1) a concise resource of multiple proven dynamic machine learning methods, 2) a practical guide explaining the use of these methods, effectively lowering the “barrier-to-entry” of deploying such models in control systems, 3) a comparison study evaluating each method’s performance on a mutual system, 4) demonstration of accurate multi-timestep emissions modeling suitable for systems-level control, and 5) generalizable results demonstrating the suitability of each method for prediction over a multi-step future horizon to other complex dynamic systems.

42 ENGINEERING↗

Machine Learning for Well Log Analysis in Uranium Mining

This project explores the use of Artificial Intelligence (AI) and Machine Learning (ML) techniques to automate well log analysis for uranium mining. Geophysical log data—spontaneous potential, resistivity, and gamma ray—were used to classify lithology, correlate well logs and identify roll front zonation patterns, which are critical for locating uranium ore bodies. Supervised ML algorithms such as eXtreme Gradient Boosting (XGBoost), Categorical Boosting (CatBoost), and Random Forest were trained to classify lithology with high accuracy. Gradient Boosting Machines (GBM), XGBoost, Random Forest, and Neural Networks were also used for role front zone identification. Moreover, a Fast Dynamic Time Warping (FastDTW) algorithm was employed for well log correlation. Additionally, sample lag was addressed using dynamic programming. Results demonstrate the potential of AI and ML to streamline well log analysis and enhance uranium exploration workflows.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Energy-Efficient Maneuvering of Connected and Automated Vehicles (CAVs) with Situational Awareness at Intersections (Final Progress Report)

The increased development of Connected and Automated Vehicle (CAV) systems, currently used for safety and driver convenience, presents new opportunities to improve the energy efficiency of vehicles. Southwest Research Institute (SwRI) achieved a 20% energy consumption reduction in a 2017 Toyota Prius Prime plug-in hybrid by using connectivity (V2V, V2I, V2X) as part of the Next Generation Energy Technologies for Connected and Automated on-Road Vehicles (NEXTCAR) program. The energy consumption gains were achieved by a combination of vehicle dynamics and powertrain control algorithms with a focus on SAE L1 and L2 automated vehicles where a human is still responsible for safe operation. SwRI is now involved in NEXTCAR-II, focusing on energy-efficient control tech for SAE Level 4/5 automated vehicles, aiming for a 30% energy reduction compared to stock hybrids. The rise of Mobility as a Service (MaaS) is driving investments in L4 and L5 automated vehicles. A study by the University of Michigan shows these vehicles might increase energy use and emissions by 3-20%. Technology similar to NEXTCAR can enhance energy efficiency in highly automated vehicles, leveraging improved sensing and actuation capabilities. While the NEXTCAR programs targeted energy efficiency improvements for a single vehicle, this program adopts a more expansive approach. It places its focus on understanding and testing the cumulative effects within a region or corridor, aiming to assess how a subset of vehicles equipped with NEXTCAR-style technologies influence the overall energy consumption of all vehicles traveling within that area. Additionally, the program explores infrastructure-based mobility solutions to optimize efficiency, and seeks to understand and quantify public perception and likelihood of technology adoption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

CSRI Summer Proceedings 2020

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program is organized by CSRI and typically includes the organization of a weekly seminar series and the publication of a summer proceedings. In 2020, the CSRI summer program was executed completely virtually; all student interns worked from home, due to the COVID-19 pandemic.

97 MATHEMATICS AND COMPUTING↗

Comparison of Real-Time Pressure Rail Selection Algorithms for the Hybrid Hydraulic Electric Architecture: Case Study on a Track Loader

Abstract The hybrid hydraulic electric architecture (HHEA) seeks to combine the high power/torque/force density of hydraulics with the efficiency of electric machines. A set of common pressure rails is used to provide a majority of the power and this power is modulated by small electric machines to provide precise control for the operator. The HHEA has been studied in previous work using off-line dynamic programming optimization to determine energy efficient pressure rail selections, but this approach requires drive cycle information apriori. A Lagrange multiplier method has also been investigated where a set of gains (Lagrange multipliers) are optimized off-line with the idea the these gains, once determined, could be used for real-time operation. In this work, three new real-time pressure rail selection algorithms that do not require future drive cycle information are investigated; greedy, torque minimizing, and thresholding. The greedy control is found to only use 1% more energy than the globally optimal dynamic programming solution; but a model of energy loss is required.

24 POWER TRANSMISSION AND DISTRIBUTION↗

QuaSiMo: A composable library to program hybrid workflows for quantum simulation

Abstract A composable design scheme is presented for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. The proposed object‐oriented approach is based on constructing an expressive set of common data structures and methods that enables programming of a broad variety of complex hybrid quantum simulation applications. The abstract core of the scheme is distilled from the analysis of the current quantum simulation algorithms. Subsequently, it allows synthesis of new hybrid algorithms and workflows via the extension, specialisation, and dynamic customisation of the abstract core classes defined by the proposed design. The design scheme is implemented using the hardware‐agnostic programming language QCOR into the QuaSiMo library. To validate the implementation, the authors test and show its utility on commercial quantum processors from IBM and Rigetti, running some prototypical quantum simulations.

97 MATHEMATICS AND COMPUTING↗

Summer Proceedings 2019

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers and heterogeneous computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program includes the organization of a weekly seminar series and the publication of this summer proceedings.

97 MATHEMATICS AND COMPUTING↗

PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics

The ab initio multiple spawning (AIMS) method enables nonadiabatic quantum molecular dynamics simulations in an arbitrary number of dimensions, with potential energy surfaces provided by electronic structure calculations performed on-the-fly. However, the intricacy of the AIMS algorithm complicates software development, deployment on modern shared computer resources, and post-simulation data analysis. PySpawn is a nonadiabatic molecular dynamics software package that addresses these issues. Here, the program is designed to be easily interfaced with electronic structure software, and an interface to the TeraChem software package is described here. PySpawn introduces a task-based reorganization of the AIMS algorithm, allowing fine-grained restart capability and setting the stage for efficient parallelization in a future release. PySpawn includes a user-friendly and interactive Python analysis module that will enable novice users to painlessly adopt AIMS. As a demonstration of PySpawn’s simulation capability and analysis module, we report complete active space self-consistent field–based AIMS simulations of the 1,2- dithienyl-1,2-dicyanoethene molecule, a promising molecular photoswitch.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials

Confluence of extreme-scale quantum dynamics simulations (i.e. quantum@scale) and cutting-edge x-ray free-electron laser experiments are revolutionizing materials science. An archetypal example is the exciting concept of using picosecond light pulses to control emergent material properties on demand in atomically-thin layered materials. This paper describes efforts to scale our quantum molecular dynamics engine toward the United States' first exaflop/s computer, under an Aurora Early Science Program project named "Metascalable layered material genome". Key algorithmic and computing techniques incorporated are: (1) globally-scalable and locally-fast solvers within a linear-scaling divide-conquer-recombine algorithmic framework; (2) algebraic `BLASification' of computational kernels; and (3) data alignment and loop restructuring, along with register and cache blocking, for enhanced vectorization and efficient memory access. The resulting weak-scaling parallel efficiency was 0.93 on 131,072 Intel Xeon Phi cores for a 56.6 million atom (or 169 million valence-electron) system, whereas the various code transformations achieved 5-fold speedup. The optimized simulation engine allowed us for the first time to establish a significant effect of substrate on the dynamics of layered material upon electronic excitation.

Algebraic BLASification↗

CSRI Summer Proceedings 2021

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia National Laboratories for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researches to learn about problems in computer and computational science at DOE laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, algebraic preconditioners, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, validation and verification methods, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, beyond Moore’s Law computing, exascale computing tools and application design, reduced order and multiscale modeling, parallel input/output, and theoretical computer science. The CSRI Summer Program is organized by CSRI and includes a weekly seminar series and the publication of a summer proceedings.

97 MATHEMATICS AND COMPUTING↗

CSRI Summer Proceedings 2021

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia National Laboratories for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researches to learn about problems in computer and computational science at DOE laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, algebraic preconditioners, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, validation and verification methods, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, beyond Moore’s Law computing, exascale computing tools and application design, reduced order and multiscale modeling, parallel input/output, and theoretical computer science. The CSRI Summer Program is organized by CSRI and includes a weekly seminar series and the publication of a summer proceedings.

97 MATHEMATICS AND COMPUTING↗

Convex Optimization for Nonequilibrium Steady States on a Hybrid Quantum Processor

Finding the transient and steady state properties of open quantum systems is a central problem in various fields of quantum technologies. Here, in this work, we present a quantum-assisted algorithm to determine the steady states of open system dynamics. By reformulating the problem of finding the fixed point of Lindblad dynamics as a feasibility semidefinite program, we bypass several well-known issues with variational quantum approaches to solving for steady states. We demonstrate that our hybrid approach allows us to estimate the steady states of higher dimensional open quantum systems and discuss how our method can find multiple steady states for systems with symmetries.

97 MATHEMATICS AND COMPUTING↗

Reinforcement Learning of Structured Stabilizing Control for Linear Systems With Unknown State Matrix

This paper delves into designing feedback control gains for a continuous-time linear quadratic regulator (LQR) problem that is constrained to certain predefined structure with unknown state matrix. We bring forth the ideas from reinforcement learning (RL) in conjunction with sufficient stability and performance guarantees in order to design these structured gains using the trajectory measurements of states and controls. Here we first formulate a model-based framework using dynamic programming (DP) to embed the structural constraint to the LQR gain computation in the continuous-time setting, and then subsequently, formulate a policy iteration RL algorithm that can alleviate the requirement of known state matrix in conjunction with maintaining the feedback gain structure. The design enables a distributed learning control design which is necessary for many large-scale cyber-physical systems. Theoretical guarantees are provided for stability and convergence of the structured reinforcement learning (SRL) algorithm. We validate our theoretical results with numerical simulations on a multi-agent networked linear time-invariant (LTI) dynamic system.

42 ENGINEERING↗

Algorithms for Efficient Reproducible Floating Point Summation

We define “reproducibility” as getting bitwise identical results from multiple runs of the same program, perhaps with different hardware resources or other changes that should not affect the answer. Many users depend on reproducibility for debugging or correctness. However, dynamic scheduling of parallel computing resources, combined with nonassociative floating point addition, makes reproducibility challenging even for summation, or operations like the BLAS. We describe a “reproducible accumulator” data structure (the “binned number”) and associated algorithms to reproducibly sum binary floating point numbers, independent of summation order. We use a subset of the IEEE Floating Point Standard 754-2008 and bitwise operations on the standard representations in memory. Our approach requires only one read-only pass over the data, and one reduction in parallel, using a 6-word reproducible accumulator (more words can be used for higher accuracy), enabling standard tiling optimization techniques. Summing n words with a 6-word reproducible accumulator requires approximately 9 n floating point operations (arithmetic, comparison, and absolute value) and approximately 3 n bitwise operations. The final error bound with a 6-word reproducible accumulator and our default settings can be up to 2 29 times smaller than the error bound for conventional (recursive) summation on ill-conditioned double-precision inputs.

Computer Science↗