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At least 1,567 records · Page 87

Dynamic machine learning-based optimization algorithm to improve boiler efficiency

With decreasing computational costs, improvement in algorithms, and the aggregation of large industrial and commercial datasets, machine learning is becoming a ubiquitous tool for process and business innovations. Machine learning is still lacking applications in the field of dynamic optimization for real-time control. This work presents a novel framework for performing constrained dynamic optimization using a recurrent neural network model combined with a metaheuristic optimizer. The framework is designed to augment an existing control system and is purely data-driven, like most industrial Model Predictive Control applications. Several recurrent neural network models are compared as well as several metaheuristic optimizers. Hyperparameters and optimizer parameters are tuned with parameter sweeps, and the resulting values are reported. Further, the best parameters for each optimizer and model combination are demonstrated in closed-loop control of a dynamic simulation, and several recommendations are made for generalizing this framework to other systems. Up to 0.953% improvement is realized over the non-optimized case for a simulated coal-fired boiler. While this is not a large improvement in percentage, the total economic impact is $991,000 per year, and this study builds a foundation for future machine learning with dynamic optimization.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Quantum graph learning and algorithms applied in quantum computer sciences and image classification

Graph and network theory play a fundamental role in quantum computer sciences, including quantum information and computation. Random graphs and complex network theory are pivotal in predicting novel quantum phenomena, where entangled links are represented by edges. Quantum algorithms have been developed to enhance solutions for various network problems, giving rise to quantum graph computing and quantum graph learning (QGL). Here, in this review, we explore graph theory and graph learning methods as powerful tools for quantum computers to generate efficient solutions to problems beyond the reach of classical systems. We delve into the development of quantum complex network theory and its applications in quantum computation, materials discovery, and research. We also discuss quantum machine learning (QML) methodologies for effective image classification using qubits, quantum gates, and quantum circuits. Additionally, the paper addresses the challenges of QGL and algorithms, emphasizing the steps needed to develop flexible QGL solvers. This review presents a comprehensive overview of the fields of QGL and QML, highlights recent advancements, and identifies opportunities for future research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Time-dependent Hamiltonian Simulation of Highly Oscillatory Dynamics and Superconvergence for Schrödinger Equation

We propose a simple quantum algorithm for simulating highly oscillatory quantum dynamics, which does not require complicated quantum control logic for handling time-ordering operators. To our knowledge, this is the first quantum algorithm that is both insensitive to the rapid changes of the time-dependent Hamiltonian and exhibits commutator scaling. Our method can be used for efficient Hamiltonian simulation in the interaction picture. In particular, we demonstrate that for the simulation of the Schrödinger equation, our method exhibits superconvergence and achieves a surprising second order convergence rate, of which the proof rests on a careful application of pseudo-differential calculus. Numerical results verify the effectiveness and the superconvergence property of our method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ultrafast Laser Material Damage Simulation—A New Look at an Old Problem

The chirped pulse amplification technique has enabled the generation of pulses of a few femtosecond duration with peak powers multi-Tera and Peta–Watt in the near infrared. Its implementation to realize even shorter pulse duration, higher energy, and higher repetition rate laser systems relies on overcoming the limitations imposed by laser damage of critical components. In particular, the laser damage of coatings in the amplifiers and in post-compression optics have become a bottleneck. The robustness of optical coatings is typically evaluated numerically through steady-state simulations of electric field enhancement in multilayer stacks. However, this approach cannot capture crucial characteristics of femtosecond laser induced damage (LID), as it only considers the geometry of the multilayer stack and the optical properties of the materials composing the stack. This approach neglects that in the interaction of an ultrashort pulse and the materials there is plasma generation and associated material modifications. Here, we present a numerical approach to estimate the LID threshold of dielectric multilayer coatings based on strong field electronic dynamics. In this dynamic scheme, the electric field propagation, photoionization, impact ionization, and electron heating are incorporated through a finite-difference time-domain algorithm. We applied our method to simulate the LID threshold of bulk fused silica, and of multilayer dielectric mirrors and gratings. The results are then compared with experimental measurements. The salient aspects of our model, such as the implementation of the Keldysh photoionization model, the impact ionization model, the electron collision model for ‘low’-temperature, dense plasma, and the LID threshold criterion for few-cycle pulses are discussed.

36 MATERIALS SCIENCE↗

SBbadger: biochemical reaction networks with definable degree distributions

Abstract Motivation An essential step in developing computational tools for the inference, optimization and simulation of biochemical reaction networks is gauging tool performance against earlier efforts using an appropriate set of benchmarks. General strategies for the assembly of benchmark models include collection from the literature, creation via subnetwork extraction and de novo generation. However, with respect to biochemical reaction networks, these approaches and their associated tools are either poorly suited to generate models that reflect the wide range of properties found in natural biochemical networks or to do so in numbers that enable rigorous statistical analysis. Results In this work, we present SBbadger, a python-based software tool for the generation of synthetic biochemical reaction or metabolic networks with user-defined degree distributions, multiple available kinetic formalisms and a host of other definable properties. SBbadger thus enables the creation of benchmark model sets that reflect properties of biological systems and generate the kinetics and model structures typically targeted by computational analysis and inference software. Here, we detail the computational and algorithmic workflow of SBbadger, demonstrate its performance under various settings, provide sample outputs and compare it to currently available biochemical reaction network generation software. Availability and implementation SBbadger is implemented in Python and is freely available at https://github.com/sys-bio/SBbadger and via PyPI at https://pypi.org/project/SBbadger/. Documentation can be found at https://SBbadger.readthedocs.io. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗

Feasibility of Operating a Heavy-Duty Battery Electric Truck Fleet for Drayage Applications

Vehicle fleet electrification is regarded as one major pathway toward achieving energy independence and reducing air pollution and greenhouse gas emissions. Compared to light-duty and medium-duty vehicles, electrification of heavy-duty vehicles, especially Class 8 trucks, is more challenging owing to the battery size required to attain the driving range necessary for their operating goals. As drayage trucks generally have a limited daily mileage, return to a home base every night, and spend a large amount of time creeping and idling, drayage operation has been the first targeted application for Class 8 electric trucks. The feasibility of operating battery electric drayage trucks at the individual vehicle level has recently been demonstrated. However, questions remain as to whether these trucks are capable of meeting the needs of typical drayage operation at the fleet level. Here we present a feasibility analysis of operating an electric truck fleet based on real-world operation data of a diesel drayage operator in Southern California. Second-by-second activity data collected from 20 trucks in the fleet were used to estimate the corresponding electric energy consumption and the state of charge of the battery using a microscopic electric energy consumption model. An algorithm for generating tours of drayage activity from the collected data was developed and implemented. Multiple scenarios with different battery charging and truck scheduling assumptions were analyzed. The results show that 85% of the tours could be served by electric trucks if there is opportunity for charging at the home base during the time gap between consecutive tours.

33 ADVANCED PROPULSION SYSTEMS↗

Evaluation of Tritium Behavior in Forest Vegetation for the Purpose of Determining Appropriate Non-Zero Deposition Velocities for Tritium Oxide

Modeling and field measurements have been conducted between 2019 and 2021 to assess the practicality of using a non-zero deposition velocity for safety basis estimates of tritium oxide fate and transport modeling. A model was developed which used a complex deposition algorithm designed to assess how tritium oxide would mix based on the turbulent motions and wind speed effects that the forest canopy has on the atmosphere. The model was driven based on measurements of wind and turbulence taken from the Aiken AmeriFlux Tower which measures these properties at five levels located within and just above the forest. The model was then validated against a series of field experiments which were designed to test the model predictions and estimate the deposition velocity occurring over the forest environment at the Savannah River Site. The field releases used deuterium oxide as a surrogate for tritium oxide and was released as a fine mist which rapidly evaporated, creating a gaseous tracer in the atmosphere. Using air samplers, the elevations in deuterium concentration in the air relative to background measurements was assessed and then modeled. Generally, the numerical model tended to underpredict the amount of deuterium being mixed from above the canopy to the forest floor, indicating that the predictions it provides are still conservative relative to what was measured during the field experiments. Across a suite of modeling runs, the 95 th and 99 th percentile deposition velocities were estimated to be 1.2 and 0.7 cm s -1 , respectively. Estimated deposition velocities in the 2021 field experiments, which specifically assessed a release above the forest canopy and its mixing to the surface, predicted deposition velocities ranging from 1.75 to 6.61 cm s -1 . While these field releases do not cover all possible meteorological conditions, it seems appropriate to use a non-zero deposition velocity when performing safety-basis modeling of tritium oxide. The recommendation presented in this report is to use 1.0 cm s -1 . This is between the 95 th and 99 th percentile value estimated from the modeling study, suggesting it should be appropriate for the majority of release scenarios given the model’s apparent conservatism relative to field measurements.

54 ENVIRONMENTAL SCIENCES↗

A Multi-Scale Computational Platform for Predictive Modeling of Corrosion in Al-Steel Joints (Final Report)

The research team proposed to develop innovative multi-scale models to predict corrosion and the resulting mechanical performances in aluminum-steel joints. The methods of joining considered are resistance spot welding, self-piercing riveting, and rivet-welding, all suitable for mass production applications. The multi-scale models integrate high throughput first-principle calculations based on density functional theory (DFT), high throughput calculation of phase diagrams (CALPHAD) modeling, and finite element method (FEM) simulations. These models are to be validated through laboratory experiments. Furthermore, the models are available as open source so as to enable scientists and engineers in the community to adapt and contribute to the development and application. The approaches rely on the research team’s extensive experience on the prediction of properties of individual phases at finite temperatures and variable compositions through DFT calculations, and our broad expertise on dissimilar material joining and their corrosion. The proposed computational framework enables high throughput computations for improved predictions of corrosion and the associated mechanical performance in dissimilar material joints, resulting in significant reduction in computational time needed by the current state-of-the-art methods. With the participation of researchers from three universities, an auto manufacturer, two manufacturing technology/equipment suppliers, and a software developer/vendor, the interdisciplinary research team applies the technical development on both phase-based modeling and laboratory experiments into the automobile body joining processes for validation and technology demonstration. The global cost of corrosion was estimated at about 3.4% of the global GDP in 2013. By using available corrosion control practices, it is estimated a saving between 15-35% of the cost of corrosion. In the U.S., more than $276 billion is spent repairing corrosion damage. Prediction of the corrosion and its impact on performance of the dissimilar material joints is critical for reducing the massive number of the current corrosion-based recalls for automobiles. Thus, the project goal is to develop models to enable predictive maintenance and end-of-life planning of multi-metal joints with risk of corrosion under different conditions such as exposure to high temperatures in summer and salt solutions in winter, quantified through its pH. An academia-industry consortium led by the University of Michigan and including Pennsylvania State University, University of Illinois Urbana-Champaign, University of Georgia, General Motors Company, Livermore Software Technology Corporation, and Optimal Process Technologies, LLC. created multi-scale models for prediction of corrosion in aluminum-steel joint structures such of them used in vehicle subassemblies – chassis and transmission systems. Starting from the first principle calculations, the team developed mathematical and data-driven models to predict the metallic components, which are formed during joining of two metals, for example aluminum and steel - a lightweight multilateral system which is currently used in more than 60% car bodies. These models were used for simulating chemical reactions that are happening when the joining metallic components are exposed to high temperatures and different pH values. The team was able to predict how the corrosion installs on the metallic components and how they lead to a sudden failure of components in cars. Newly developed machine learning algorithms combining Science, Technology, Engineering and Math disciplines, advanced finite element simulation and experimental validations have been integrated in a platform for prediction of the corrosion evolution and prediction the failure of joints under mechanical loadings and fatigue. Moreover, based on machine learning and inverse analysis, the team proposed solutions for designing new metallic alloys less susceptible to corrosion when joining multi-material assembles. An average of 4% error compared with experiments was achieved for the most common joints that are used in vehicle subassemblies.

36 MATERIALS SCIENCE↗

A theoretical calculation of stacking fault energy of Ni alloys: The effects of temperature and composition

Combining cluster expansion (CE) method with one dimensional axial Ising model, this work investigated the effects of alloying elements and configurational variations due to temperature on the stacking fault energy (SFE) of FCC Ni binary alloys. Ensembles of large numbers of atomistic structures, each with more than ~400 atoms, were generated to consider sufficient long-range chemical disorder and temperature effects due to configurational entropy. Here, a Monte Carlo Metropolis algorithm was used to generate these structures, whose energies were then evaluated based on the effective cluster interactions obtained from CE. As a baseline, this work had shown the SFE of pure Ni and Al to be 127 mJ/m 2 and 137 mJ/m 2 , respectively, which agreed with the experimental values of 125 mJ/m 2 and 150 mJ/m 2 reported in the literature. Additions of Al, Ti, Cr and Co to pure Ni were found to decrease the SFE to different extents. Although temperature does not strongly influence the SFE of the FCC Ni-Al and Ni-Cr binary alloys, it can lead to significant changes to the SFE of the FCC Ni-Ti and Ni-Co alloys. While effects of temperature and composition on SFE observed in this work were calculated from binary Ni alloys, the general trends are nonetheless expected to be valid in the γ phase of multicomponent Ni superalloys.

36 MATERIALS SCIENCE↗

Inversion of coherent surface scattering images via deep learning network

Coherent surface scattering imaging is a powerful tool for imaging a surface/interface of a thin nanostructure deposited on an opaque substrate. A mathematical conversion of an object image from a scattering pattern is essential for coherent surface scattering imaging to visualize structures of specimens. It has been achieved by using phase retrieval algorithms requiring oversampling in scattering patterns and employing alternating projection approaches. It is a computationally challenging and time-consuming process. In this paper, we demonstrate CSSI-NN, which is a deep learning neural network model to predict images of objects from scattering intensities in coherent surface scattering imaging. This model allowing for the instant outcome from scattering patterns would be tremendously beneficial not only for effective experiments but also for data analysis of phase retrieval.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Group-Invariant Quantum Machine Learning

Quantum machine learning (QML) models are aimed at learning from data encoded in quantum states. Recently, it has been shown that models with little to no inductive biases (i.e., with no assumptions about the problem embedded in the model) are likely to have trainability and generalization issues, especially for large problem sizes. As such, it is fundamental to develop schemes that encode as much information as available about the problem at hand. In this work we present a simple, yet powerful, framework where the underlying invariances in the data are used to build QML models that, by construction, respect those symmetries. These so-called group-invariant models produce outputs that remain invariant under the action of any element of the symmetry group $\mathfrak{G}$ associated with the dataset. We present theoretical results underpinning the design of $\mathfrak{G}$-invariant models, and exemplify their application through several paradigmatic QML classification tasks, including cases when $\mathfrak{G}$ is a continuous Lie group and also when it is a discrete symmetry group. Notably, our framework allows us to recover, in an elegant way, several well-known algorithms for the literature, as well as to discover new ones. Taken together, we expect that our results will help pave the way towards a more geometric and group-theoretic approach to QML model design.

97 MATHEMATICS AND COMPUTING↗

Parallel transport sweeps on two-dimensional cartesian and hexagonal grids

This paper aims to provide a proof of concept for parallel transport sweeps on two-dimensional hexagonal grids for the discrete ordinates transport equation. While the method is an extension of the popular and well-established Koch-Baker-Alcoulffe (KBA) algorithm, there are significant differences between the cartesian and hexagonal grid and thereafter sweep. The most important is the three-way connectivity of hexagons within the grid which creates greater dependencies between the elements. The KBA method in structured orthogonal grids was first implemented in the DRAGON5 code and the method is first described here. The differences in implementation for the hexagonal grid are also described. Benchmark results are also presented, showing roughly 10 times speedup in computational times with roughly 100 processors, in both cases. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Suppressing Quantum Circuit Errors Due to System Variability

We present a quantum circuit optimization technique that takes into account the variability in error rates that is inherent across present-day noisy quantum computing platforms. This method can be run after qubit routing or postcompilation and consists of computing isomorphic subgraphs to input circuits and scoring each using heuristic cost functions derived from system calibration data. Using an independent standard algorithmic test suite, we show that it is possible to recover on average nearly 40% of missing fidelity using better qubit selection via efficient to compute cost functions. We demonstrate additional performance gains by considering qubit placement over multiple quantum processors. The overhead from these tools is minimal with respect to other compilation steps, such as qubit routing, as the number of qubits increases. As such, our method can be used to find qubit mappings for problems at the scale of quantum advantage and beyond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Demonstration of Pronghorn’s Subchannel Code Modeling of Liquid-Metal Reactors and Validation in Normal Operation Conditions and Blockage Scenarios

Pronghorn-SC is a subchannel code within the Multiphysics Object-Oriented Simulation Environment (MOOSE). Initially designed to simulate flows in water-cooled, square lattice, subchannel assemblies, Pronghorn-SC has been expanded to simulate liquid-metal-cooled flows in triangular lattices, hexagonal subchannel assemblies. For this purpose, the algorithm of Pronghorn-SC was adapted to solve the subchannel equations as they are applicable to a hexagonal wire-wrapped sodium-cooled fast reactor. Cheng–Todreas models for pressure drop and cross-flow models were adopted and a coolant heat conduction term was added. To solve these equations, an improved implicit algorithm was developed robust enough to deal with the numerical issues, associated with low flow and recirculation phenomena. To confirm the prediction capability of Pronghorn-SC, calculations and comparisons with available experimental data of 19- and 37-pin assemblies were performed, as well as other subchannel codes. Finally, a flow blockage modeling feature was added. This capability was validated for both water-cooled square sub-assemblies and sodium-cooled hexagonal sub-assemblies, using experimental data of partially and fully blocked cases.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Blockchain based Communication Architectures with Applications to Private Security Networks

Existing communication protocols in high consequence security networks are highly centralized. While this naively makes the controls easier to physically secure, external actors require fewer resources to disrupt the system because there are fewer points in the system can be destroyed or interrupted without the entire system failing. We present a solution to this problem using a proof-of-work-based blockchain implementation built on MultiChain. We construct a test-bed network containing two types of data input: visual imagers and microwave sensor information. These data types are ubiquitous in perimeter intrusion detection security systems and allow a realistic representation of a real-world network architecture. The cameras in this system use an object detection algorithm to nd important targets in the scene. The raw data from the camera and the outputs from the detection algorithm are then placed in a transaction on the distributed ledger. Similarly, microwave data is used to detect relevant events and are placed in a transaction. These transactions are then bundled into blocks and broadcast to the rest of the network using the Bitcoin-based MultiChain protocol. We develop five tests to examine the security metrics of our network. We performed the five security metric test using different sized networks from 7 to 39 nodes to determine how the metrics scale with respect to size. We nd that when compared to a centralized architecture our implementation provides a resiliency increase that is expected from a blockchain-based protocol without slowing the system so much that a human operator would notice. Furthermore, our approach is able to detect tampering in real time. Based on these results, we theorize that security networks in general could use a blockchain-based approach in a meaningful way.

97 MATHEMATICS AND COMPUTING↗

Probabilistic Day-Ahead Forecasting Using an Analog Ensemble Approach for Wind Farm Grid Services

Wind resource assessment and wind power forecasting are used in research and industry to anticipate future power output at scales ranging from individual wind turbines to entire wind farms. Probabilistic day-ahead wind forecasting is useful for anticipating how a wind farm could potentially participate in the day-ahead market by providing upper and lower bounds for expected power generation, thus informing grid operators of its uncertainty. Understanding this uncertainty is part of a larger project focused on building a platform that combines efforts in weather forecasting, aerodynamic and economic modeling to create maximum value of a wind plant to better provide services to the grid. This effort is also known as the Atmosphere to Electrons to Grid (A2E2G) project. One method for producing a probabilistic forecast is through the analog ensemble approach (Delle Monache et al., 2011). This method leverages historical forecasts and their corresponding observations as a training data set from which future forecasts can be made. For some future forecast, the most similar historical forecasts (analogs) are identified on a regular time basis such as once per a 3-hour window. The most similar analogs, based on a metric such as root mean square error (RMSE), are recorded and their corresponding verifying observations are used as an ensemble member for this future forecast. Prior work in this area demonstrates improvements over raw Numerical Weather Prediction (NWP) forecasts and shows skill similar to techniques such as logistic regression and machine learning (Delle Monache et al., 2013; Alessandrini et al., 2015). Here, we take the High-Resolution Rapid Refresh model (HRRR) day-ahead forecast (0-36 hours) to create a probabilistic day-ahead forecast using an analog ensemble approach. The HRRR has an hourly temporal resolution, with a spatial resolution of 3 km. The 12 UTC HRRR model run is downloaded every day for one year from August 2019 - July 2020, with the first 11 months serving as a bank of analogs from which the forecasting algorithm can create a probabilistic forecast. Once downloaded, the original HRRR forecast is temporally interpolated to 5-minutes, aligning with both the temporal resolution of the observations as well as the timescale relevant for day-ahead power forecasts. The forecast is validated at the M2 tower at the Flatirons Campus of the National Renewable Energy Laboratory (NREL) at a typical wind turbine height of 80 m. Variables such as wind speed, wind direction, and turbulence intensity are incorporated into the probabilistic forecast model and weighted according to their relative importance to the forecast. Based on metrics such as mean bias error (MBE), mean absolute error (MAE), and root mean square error, the analog ensemble forecast outperforms the raw HRRR forecast during the testing period of July 2020. Figure 1 illustrates an example day-ahead forecast compared against the verifying observations. The general variability and ramps are captured throughout the day, with potential to further improve the analog ensemble model through machine learning techniques.

numerical weather prediction↗

A real-time energy and cost efficient vehicle route assignment neural recommender system

Here, this paper presents a neural network recommender system algorithm for assigning vehicles to routes based on energy and cost criteria. In this work, we applied this new approach to efficiently identify the most cost-effective medium and heavy duty truck (MDHDT) powertrain technology, from a total cost of ownership (TCO) perspective, for given trips. We employ a machine learning based approach to efficiently estimate the energy consumption of various candidate vehicles over given routes, defined as sequences of links (road segments), with little information known about internal dynamics, i.e. using high level macroscopic route information. A complete recommendation logic is then developed to allow for real-time optimum assignment for each route, subject to the operational constraints of the fleet. We show how this framework can be used to (1) efficiently provide a single trip recommendation with a top-k vehicles star ranking system, and (2) engage in more general assignment problems where n vehicles need to be deployed over m (m ≤ n) trips. This new assignment system has been deployed and integrated into the POLARIS. Transportation System Simulation Tool for use in research conducted by the Department of Energy's Systems and Modeling for Accelerated Research in Transportation (SMART) Mobility Consortium (SMART, 2024).

Energy consumption↗

TEQUILA: a platform for rapid development of quantum algorithms

Variational quantum algorithms are currently the most promising class of algorithms for deployment on near-term quantum computers. In contrast to classical algorithms, there are almost no standardized methods in quantum algorithmic development yet, and the field continues to evolve rapidly. As in classical computing, heuristics play a crucial role in the development of new quantum algorithms, resulting in a high demand for flexible and reliable ways to implement, test, and share new ideas. In this paper, inspired by this demand, we introduce TEQUILA, a development package for quantum algorithms in PYTHON, designed for fast and flexible implementation, prototyping and deployment of novel quantum algorithms in electronic structure and other fields. TEQUILA operates with abstract expectation values which can be combined, transformed, differentiated, and optimized. On evaluation, the abstract data structures are compiled to run on state of the art quantum simulators or interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗