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At least 1,279 records · Page 71

End-to-End Pipeline for Trigger Detection on Hit and Track Graphs

There has been a surge of interest in applying deep learning in particle and nuclear physics to replace labor-intensive offline data analysis with automated online machine learning tasks. This paper details a novel AI-enabled triggering solution for physics experiments in Relativistic Heavy Ion Collider and future Electron-Ion Collider. The triggering system consists of a comprehensive end-to-end pipeline based on Graph Neural Networks that classifies trigger events versus background events, makes online decisions to retain signal data, and enables efficient data acquisition. Here, the triggering system first starts with the coordinates of pixel hits lit up by passing particles in the detector, applies three stages of event processing (hits clustering, track reconstruction, and trigger detection), and labels all processed events with the binary tag of trigger versus background events. By switching among different objective functions, we train the Graph Neural Networks in the pipeline to solve multiple tasks: the edge-level track reconstruction problem, the edge-level track adjacency matrix prediction, and the graph-level trigger detection problem. We propose a novel method to treat the events as track-graphs instead of hit-graphs. This method focuses on intertrack relations and is driven by underlying physics processing. As a result, it attains a solid performance (around 72% accuracy) for trigger detection and outperforms the baseline method using hit-graphs by 2% higher accuracy.

97 MATHEMATICS AND COMPUTING↗

CASTLE: Conflict Analysis Strategy Testing Laboratory Environment v.1.0.0

SAND2024-01743O The Conflict Analysis Strategy Testing Laboratory Environment (CASTLE) is a software framework that enables and simplifies building a novel, turn-based strategy game in which it can define its own rules, maps, pieces, and interactions. The software is for novice to experienced programmers with some knowledge of Unity3D, a tool used in game production. CASTLE includes a library of common game mechanics used for strategic wargames and traditional board games, such as cards, tokens, dice, and grid maps. It follows design principles popularized by the video game industry and uses singletons for managing portions of the code. CASTLE builds on Unity's component-based design and can respond to engine events during execution. Among the numerous user-friendly features: Build games quickly and cost-effectively Network in real-time and apply data to new games developed on the framework Host multiple participants online Connect rule- or machine learning-based agents to a CASTLE game to serve as opponents or to simulate games Collect data collection from players and in-game behaviors Create a survey to gather demographics or opinions from players Store data locally or save it to an external database through Representational State Transfer (REST) functions CASTLE, which was prototyped using Microsoft Azure, is also designed for easily distributing online games using popular cloud services. The multiplayer functionality includes an agent interface, allowing developers to construct AI players that can substitute for humans in any of the games. 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.

Fabian, Nathan↗

Separation of K + and Bi 3+ displacements in a Pb-free, monoclinic piezoelectric at the morphotropic phase boundary

The best piezoelectric properties of any perovskite oxide known are found in the solid solution of the relaxor Pb (Mg 1/3 Nb 2/3 )O 3 and ferroelectric PbTiO 3 . Despite its impressive properties, this system has limited analogy. We present the compositional exploration of the Pb-free analogue (1-x)(K 1/2 Bi 1/2 )(Mg 1/3 Nb 2/3 )O 3 -x(K 1/2 Bi 1/2 )TiO 3 (KBMN-KBT). We locate the morphotropic phase boundary between x = 0.86 and 0.88 changing from Cm to Pm symmetry and the optimally performing composition at x = 0.88. We report a piezoelectric figure of merit (d 33 *) of 192 pm V —1 from strain measurements. Diffraction methods reveal disordered displacements of K + and Bi 3+ which persist from the KBMN endmember through multiple changes in symmetry. Rearrangement of the Bi 3+ displacements along the uncommon [011] c direction drives the physical response. Ferroelectric, dielectric, and piezoresponse force microscopy are used to study the progression of physical properties through the MPB and attribute the mechanism to a polarization rotation. Taking account for local, short-range, and average structural features yield a balanced perspective on the structure and properties of this system, isolating the driving force within this system to the Bi 3+ bonding configuration. This work yields a strong analogy to the Pb-based analogue, and provides strategies for further optimization.

36 MATERIALS SCIENCE↗

A Proof of the Asymptotic Variance of Path Length Estimators for Single-Collision Monte Carlo Source Iteration in the Thick Diffusion Limit

Here, we prove a theorem relating the variance of path length estimators for single-collision Monte Carlo source iteration to a parameter that becomes infinitesimally small in an important physical regime arising in radiative transfer. In our usage, “single-collision Monte Carlo source iteration” refers to Monte Carlo Boltzmann transport methods in which each Monte Carlo particle history includes no more than a single collision, and the physics of multiple scattering is modeled by lagging the scattering source term and iterating until this term converges. Our theorem can be used to construct variance reduction techniques which improve the order of the estimator variance. This enables calculations that would otherwise require impractically large sample sizes to achieve practical estimator uncertainties. We believe this is the first postulation of a theorem relating estimator variance to a limiting case parameter for single-collision Monte Carlo source iteration, and the first proof of such a theorem. We illustrate the theorem’s value with an example in which the authors of a transport method used the theorem to design a variance reduction technique that improved the uncertainty of their solution by a factor of about 500 for a proxy problem from radiative transfer that contains both optically-thick and optically-thin material.

Mathematics and Computing↗

Uniqueness of relaxation times determined by dielectric spectroscopy

Dielectric spectroscopy is extremely powerful to study molecular dynamics, because of the very broad frequency range. Often multiple processes superimpose resulting in spectra that expand over several orders of magnitude, with some of the contributions partially hidden. For illustration, we selected two examples, (i) normal mode of high molar mass polymers partially hidden by conductivity and polarization and (ii) contour length fluctuations partially hidden by reptation using the well-studied polyisoprene melts as example. The intuitive approach to describe experimental spectra and to extract relaxation times is the addition of two or more model functions. Here, we use the empirical Havriliak-Negami function to illustrate the ambiguity of the extracted relaxation time, despite an excellent agreement of the fit with experimental data. We show that there are an infinite number of solutions for which a perfect description of experimental data can be achieved. However, a simple mathematical relationship indicates uniqueness of the pairs of the relaxation strength and relaxation time. Sacrificing the absolute value of the relaxation time enables to find the temperature dependence of the parameters with a high accuracy. For the specific cases studied here, the time temperature superposition (TTS) is very useful to confirm the principle. However, the derivation is not based on a specific temperature dependence, hence, independent from the TTS. We compare new and traditional approaches and find the same trend for the temperature dependence. The important advantage of the new technology is the knowledge of the accuracy of the relaxation times. Relaxation times determined from data for which the peak is clearly visible are the same within the experimental accuracy for traditional and new technology. However, for data where a dominant process hides the peak, substantial deviations can be observed. Finally, we conclude that the new approach is particularly helpful for cases in which relaxation times need to be determined without having access to the associated peak position.

36 MATERIALS SCIENCE↗

A Multi-Objective Bayesian Optimization Approach Using the Weighted Tchebycheff Method

Abstract Bayesian optimization (BO) is a low-cost global optimization tool for expensive black-box objective functions, where we learn from prior evaluated designs, update a posterior surrogate Gaussian process model, and select new designs for future evaluation using an acquisition function. This research focuses upon developing a BO model with multiple black-box objective functions. In the standard multi-objective (MO) optimization problem, the weighted Tchebycheff method is efficiently used to find both convex and non-convex Pareto frontiers. This approach requires knowledge of utopia values before we start optimization. However, in the BO framework, since the functions are expensive to evaluate, it is very expensive to obtain the utopia values as a prior knowledge. Therefore, in this paper, we develop a MO-BO framework where we calibrate with multiple linear regression (MLR) models to estimate the utopia value for each objective as a function of design input variables; the models are updated iteratively with sampled training data from the proposed MO-BO. These iteratively estimated mean utopia values are used to formulate the weighted Tchebycheff MO acquisition function. The proposed approach is implemented in two numerical test examples and one engineering design problem of optimizing thin tube geometries under constant loading of temperature and pressure, with minimizing the risk of creep-fatigue failure and design cost, along with risk-based and manufacturing constraints. Finally, the model accuracy with frequentist, Bayesian and without MLR-based calibration are compared to true Pareto solutions.

Engineering↗

Integrated Thermal Energy Storage System for Air-Conditioners with Phase-Change Composites

Thermal energy storage (TES) is a promising solution to store and dispatch energy and shave peak electric load, reducing the operational cost of HVAC systems. We present results of a TES system using phase-change materials (PCM) integrated with an air conditioner. The proposed system uses an organic PCM (tetradecane) encapsulated within compressed expanded natural graphite foams referred to as phase-change composite. The graphite foam encapsulates the PCM eliminating the need for expensive storage vessels, reduces installation costs, and provides higher thermal conductivity that can lead to faster charge/discharge rates. Two serpentines, multi-pass circuits, operating as a heat source and a sink, exchange heat to and from the phase-change composite. These two circuits are embedded in multiple slabs of this material. The "charge" circuit contains the refrigerant that is directly coupled to a vapor compression system, and the "discharge" circuit removes heat from an airstream and releases it into the PCM composite through a water-glycol liquid coupling. This configuration allows for multiple modes of operation depending on the state of charge of the thermal energy storage module, the building air-conditioning load, and the current electricity and demand charges. This flexible operation allows variable air volume capacity control without the need to have a variable capacity refrigeration system. We developed a 21 kW-hr (6 RT-hr) prototype TES system coupled with a commercial air-conditioner to characterize the component-and system-level performance.

air-conditioning↗

Design of Hopfield Networks Based on Superconducting Coupled Oscillators

The global energy shortage has driven the development of many energy-efficient computational platforms beyond Moore's law, among which brain-inspired neuromorphic computing is one of the promising solutions. Associative memory and pattern recognition are important computations solved by brain-inspired Hopfield networks. Classical Hopfield networks store memories via fixed point attractors of their dynamics. In oscillatory Hopfield networks, these attractors are replaced by periodic orbits. Here, we design an oscillatory Hopfield network based on coupled superconducting oscillators. We first employ a mathematical phase reduction approach to map networks of coupled superconducting rapid single flux quantum (RSFQ) ring oscillators to coupled Kuramoto phase-oscillator networks. We use this theory to numerically optimize the hardware's mutual inductances in order to directly match the phase-reduced superconducting oscillators to a model of phase-oscillator-based Hopfield networks. The resulting network can store multiple oscillatory phase-locked memory patterns and recover the patterns based on the initial phase conditions. As different pattern recognition tasks, or learning, require tunable connectivity strengths between the oscillatory nodes, we further employ a coupler circuit that enables tuning the coupling strength between two oscillators by applying an external flux. We demonstrate the functionality of our design through numerical simulations of a small example network with oscillators operating at 86 GHz and recognizing patterns within 10 ns. Our approach enables the learning and retrieval of dynamical memory patterns with a wide range of applications where rhythmic dynamic output is beneficial.

Cheng, Ran↗

Challenges in correlating oxygen stable isotope ratios of hydrates on uranium ore concentrates to process waters

Exchange of oxygen stable isotopes (δ 18 O values) between precipitation waters and uranium oxides is governed by thermodynamics or kinetics. It has been assumed that meteoric waters can be related to precipitation waters in uranium ore concentrates and their calcination and reduced uranium oxide products. With this assumption, the δ 18 O values of uranium materials could provide forensic signatures that identify the production history and geolocation of nuclear materials. To further exploit the potential of δ 18 O values in nuclear material analysis, this study examines the oxygen stable isotope exchange in two UOCs, magnesium diuranate (MDU) and sodium diuranate (SDU). MDU and SDU were synthesized from solutions of uranyl nitrate hexahydrate using precipitation waters with unique oxygen isotope compositions. The structures of the MDU and SDU were analyzed using powder X-ray diffraction (p-XRD) and thermal mass loss curves, while the δ 18 O values of waters generated during thermal decomposition were analyzed using a thermogravimetric analyzer coupled to an isotope ratio infrared spectrometer (TGA-IRIS). By p-XRD, the MDU was uniform and amorphous across all syntheses with residual crystalline material incorporated as a minor component. Combined with the TGA results, all of the MDU is likely amorphous MgU 2 O 7 ·3H 2 O with MgO impurities present throughout. In contrast, the SDU synthesis resulted in multiple phases with many samples exhibiting crystalline phases including a combination of Na(UO 2 ) 4 O 2 (OH) 5 ·5H 2 O and Na 2 (UO2) 6 O 4 (OH) 6 ·8H 2 O with a Na 2 U 2 O 7 minor phase. A small fraction of the SDU samples were amorphous with no crystalline XRD peaks observed. Mass loss curves of the SDU samples revealed that the amorphous samples contained inclusions of similar crystalline phases compared to the crystalline materials. The uniformity of the MDU samples enabled highly reproducible measurements of δ 18 O values of the water vapor yielded for two dehydration events at 170 °C and 500 °C. In contrast, the multiphase composition of the SDU samples resulted in poor reproducibility in δ 18 O values. In conclusion, neither system revealed any correlation between the δ 18 O values of precipitation water, and the waters released during dehydration of the UOCs.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Advanced Geomechanical Model to Predict the Impact of CO2-Induced Microstructural Alterations on the Cohesive-Frictional Behavior of Mt. Simon Sandstone

We investigated the influence of CO2-induced geochemical reactions on the cohesive-frictional properties of host rock within the context of CO2 storage in a saline aquifer and focused on the Mt. Simon sandstone. The research objective was to model geo-mechanical changes due to host rock exposure to CO2-saturated brine while accounting for heterogeneity, double-scale porosity, and granular structure. We formulated a three-level multi-scale model for host rocks. We conducted scanning electron microscopy analyses to probe the microstructure and grid nanoindentation to measure the mechanical response. We derived new nonlinear strength upscaling solutions to correlate the effective strength characteristics and the macroscopic yield surface to the micro-structure at the nano-, micro-, and meso-scales. Specifically, our theoretical model links CO2-induced microstructural alterations to a reduction in the size of the yield surface, and a drop in the value of the friction coefficient. In turn, regarding the Illinois Basin Decatur Project, the CO2-induced drop in friction coefficient is linked to an increase in the risk of fault slip and a higher probability of induced microseismicity during and after the end of CO2 underground injection operations. The theoretical model presented is essential for the geo-mechanical modeling of CO2 underground injection operations at multiple length-scales.

58 GEOSCIENCES↗

Generalized Power Flow Model of an Extra High-Power Multi-Terminal HVdc Transmission Grid with Parallel-Connected and Voltage-Stacked Converters

To increase power transfer capacity of high-voltage direct current (HVdc) transmission, a new extra high-power HVdc architecture with multiple standard modular multilevel converters (MMCs) per substation has recently been introduced. This paper proposes a power flow model for a multi-terminal HVdc (MTdc) grid with this innovative substation architecture. The proposed MTdc model can be integrated seamlessly with existing ac-dc power flow algorithms with minimal modifications. The model is applicable to various MTdc grid types and topologies, different numbers of dc buses, dc lines, and MMCs per substation, along with diverse control parameters. In addition, it accurately captures both balanced and unbalanced operations of the MTdc grid. The proposed model is verified using a 5-terminal bipole MTdc grid that spans 4 areas in the Eastern Interconnection system of the USA. The numerical solutions obtained from unified and sequential ac-dc power flow algorithms under different operating conditions closely match the time-domain simulation results in PSCAD, validating the accuracy and versatility of the proposed MTdc power flow model.

Nguyen, Quan H.↗

Endogenizing Probabilistic Resource Adequacy Risks in Deterministic Capacity Expansion Models

In this work, we demonstrate how power system capacity expansion models can understate the stochastic effects of thermal outages when considering resource availabilities on an hourly expected value basis, yielding system designs with multiple orders of magnitude more shortfall risk than stated adequacy targets. We develop a novel approximation approach to efficiently endogenize awareness of this risk in a deterministic, linear capacity expansion framework. We compare this approach to exogenous tuning of an energy reserve margin, the leading alternative method to compensate for unmodeled probabilistic shortfall risk. Empirical results from a test system show that the new endogenous method cost-effectively meets all regional reliability targets with a single optimization solve, and produces a near-identical system design as the incumbent method without the need for repeated re-optimizations to find an appropriate reserve level. The endogenous method may also use iterative re-optimizations to further improve solution quality, although these incremental benefits were modest in the system studied.

capacity expansion modeling↗

Updates to Nek5000: RANS wall functions, NRC support, and documentation

As a key part of the U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation program (NEAMS), the next generation of tools for nuclear reactor design are being developed. A primary metric for success of this program is the adoption of those tools by industry stakeholders. To help meet this metric for Nek5000, development efforts this year have focused on the expansion of the available Reynolds-averaged Navier-Stokes (RANS) turbulence models to include wall function models, continued support of the U.S. Nuclear Regulatory Commission in simulating a hydrogen mitigation benchmark experiment, and expansion of the Nek5000 documentation to enhance the code’s usability. The implementation of wall functions is intended to significantly decrease time to-solution for a wide range of problems and it has been identified as an important feature by stakeholders across the nuclear community. The initial implementation of standard and pressure corrected wall functions has been tested in Nek5000 on the classical problems of channel flow and a backward facing step. It has also been tested on a 2D molten salt fast reactor core and a T-junction. The recommended formulation of choosing y + = 30 as a boundary value combined with a Neumann-Neumann formulation of the boundary condition for k and τ produces the most consistent results compared to a wall resolved approach. The collaboration with the NRC is a continuing exercise that has been ongoing for multiple years. This year we have concluded investigations into appropriate inlet conditions, showing that fully developed turbulent conditions are adequate for the full PANDA domain. We have also concluded simulations for an unobstructed jet and are now refocusing to the original obstructed jet case. The expansion of the code documentation has also been an ongoing effort over the past few years to address feedback from the various stakeholders. The documentation now more fully covers many of the available features and closes identified SQA gaps. Finally we report on three training sessions that were offered over the past year in an effort to expand the Nek5000 user base.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Online Energy-optimal Routing for Electric Vehicles with Combinatorial Multi-arm Semi-Bandit

We have seen a rapid growth in the adoption of electric vehicle in today’s commercial mobility service market, from carrying passengers to the delivery of goods. One cardinal issue concerning the operation of EVs is the optimal routing of EV fleets with limited battery capacity. In this study, we investigate the energy-optimal online routing problem for the fleet of EVs, which focuses on identifying real-time minimum electricity consumption paths (MECP) for multiple OD pairs with limited information. We develop a multi-OD combinatorial multi-arm semi-bandit model (MCMAB) that uses the fleet of EVs as sensors in the transportation network and promotes the utilization of common information shared by different OD pairs. We further enrich the model with the path elimination policy to obtain MECP of high confidence while significantly reducing the number of learning iterations and the number of explorations needed. We demonstrate the effectiveness of the MCMAB and the efficiency of the path elimination policy with comprehensive numerical experiments in Manhattan, NYC. The results show that the proposed online routing algorithms can achieve near-optimal MECPs efficiently, and the quality of the solutions is significantly better than using the shortest travel time paths as approximate MECPs.

Chen, Xiaowei↗

HybridSystemsSimulations.jl - Solving the Merchant Collocated Facilities with JuMP

The development of new clean-generation technologies also leads to new plant-level architectures that combine several generation and storage assets behind the point of connection. These co-located generation resources (Hybrid Systems) primarily operate as merchant assets that employ automated market bidding models and internal Energy Management Systems (EMS) to comply with the operator's signals. Formulating an optimal bidding model requires embedding the EMS control model into the bidding algorithm, resulting in a bi-level optimization problem. In this presentation, we first showcase using JuMP to formulate and solve this problem effectively for multiple merchant systems and the bidding outcomes considering different model formulations. Second, the bidding outcomes are later integrated into a PowerSimulations.jl (also built with JuMP) simulation to study the system-level effects of the various merchant bidding and the interactions between market-clearing models and the embedded EMS model. We will showcase simulations conducted in the RTS system considering different levels of merchant hybrid systems participation. The presentation provides the following specific insights on JuMP usage: 1) the Formulation of specialized bi-level problems with custom cuts to solve the merchant hybrid system bidding problem; 2) the integration of a modular model within a complex simulation workflow supported by JuMP in PowerSimulations.jl; 3) Accelerating the solution of power systems operations simulation that employ agent optimization problems using JuMP.

energy markets↗

The transition from field emission to collisional space-charge limited current with nonzero initial velocity

Abstract Multiple electron emission mechanisms often contribute in electron devices, motivating theoretical studies characterizing the transitions between them. Previous studies unified thermionic and field emission, defined by the Richardson-Laue-Dushman (RLD) and Fowler–Nordheim (FN) equations, respectively, with the Child-Langmuir (CL) law for vacuum space-charge limited current (SCLC); another study unified FN and CL with the Mott-Gurney (MG) law for collisional SCLC. However, thermionic emission, which introduces a nonzero injection velocity, may also occur in gas, motivating this analysis to unify RLD, FN, CL, and MG. We exactly calculate the current density as a function of applied voltage over a range of injection velocity (i.e., temperature), mobility, and gap distance. This exact solution approaches RLD, FN, and generalized CL (GCL) and MG (GMG) for nonzero injection velocity under appropriate limits. For nonzero initial velocity, GMG approaches zero for sufficiently small applied voltage and mobility, making these gaps always space-charge limited by either GMG at low voltage or GCL at high voltage. The third-order nexus between FN, GMG, and GCL changes negligibly from the zero initial velocity calculation over ten orders of magnitude of applied voltage. These results provide a closed form solution for GMG and guidance on thermionic emission in a collisional gap.

42 ENGINEERING↗

To Derive or Not to Derive: I/O Libraries Take Charge of Derived Quantities Computation

The ever-increasing volume of data produced by HPC simulations necessitates scalable methods for data exploration and knowledge extraction. Scientific data analysis often involves complex queries across distributed datasets, requiring manipulation of multiple primary variables and generating derived data that needs to be handled efficiently, creating challenges for applications that need to parse many large datasets. Relying on individual applications to handle all intermediate data generally leads to redundant computations across studies and unnecessary data transfers. In this paper, we investigate the performance of different approaches where applications define derived variables as quantities of interest (QoIs) and offload the computation and transfer of these QoIs to the I/O library. This significantly reduces redundancy and optimizes data movement across the distributed storage and processing infrastructure by allowing control over when and where derived variables are computed. We present a detailed analysis of the performance-storage trade-offs associated with different solutions and showcase results for our study on two large-scale datasets created from climate and combustion simulations.

Gainaru, Ana↗

Improved Particle Swarm Algorithm Using Rubik’s Cube Topology for Bilevel Building Energy Transaction

Following the rapid growth of distributed energy resources (e.g., renewables, battery), localized peer-to-peer energy transactions are receiving more attention for multiple benefits, such as reducing power loss and stabilizing the main power grid. To promote distributed renewables locally, the local trading price is usually set to be within the external energy purchasing and selling price range. Consequently, building prosumers are motivated to trade energy through a local transaction center. This local energy transaction is modeled in bilevel optimization game. A selfish upper level agent is assumed with the privilege to set the internal energy transaction price with an objective of maximizing its arbitrage profit. Meanwhile, the building prosumers at the lower level will response to this transaction price and make decisions on electricity transaction amount. Therefore, this non-cooperative leader-follower trading game is seeking for equilibrium solutions on the energy transaction amount and prices. Additionally, a uniform local transaction price structure (purchase price equals selling price) is considered here. Aiming at reducing the computational burden from classical Karush–Kuhn–Tucker (KKT) transformation and protecting the private information of each stakeholder (e.g., building), swarm intelligence-based solution approach is employed for upper level agent to generate trading price and coordinate the transactive operations. On one hand, to decrease the chance of premature convergence in global-best topology, Rubik’s Cube topology is proposed in this study based on further improvement of a two-dimensional square lattice model (i.e., one local-best topology-Von Neumann topology). Rotating operation of the cube is introduced to dynamically changing the neighborhood and enhancing information flow at the later searching state. Several groups of experiments are designed to evaluate the performance of proposed Rubik’s Cube topology-based particle swarm algorithm. The results have validated the effectiveness of proposed topology and operators comparing with global-best version PSO and Von Neumann topology-based PSO and its scalability on larger scale applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗