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At least 757 records · Page 42

Entanglement engineering of optomechanical systems by reinforcement learning

Entanglement is fundamental to quantum information science and technology, yet controlling and manipulating entanglement—so-called entanglement engineering—for arbitrary quantum systems remains a formidable challenge. There are two difficulties: the fragility of quantum entanglement and its experimental characterization. We develop a model-free deep reinforcement-learning (RL) approach to entanglement engineering, in which feedback control together with weak continuous measurement and partial state observation is exploited to generate and maintain desired entanglement. We employ quantum optomechanical systems with linear or nonlinear photon–phonon interactions to demonstrate the workings of our machine-learning-based entanglement engineering protocol. In particular, the RL agent sequentially interacts with one or multiple parallel quantum optomechanical environments, collects trajectories, and updates the policy to maximize the accumulated reward to create and stabilize quantum entanglement over an arbitrary amount of time. The machine-learning-based model-free control principle is applicable to the entanglement engineering of experimental quantum systems in general.

97 MATHEMATICS AND COMPUTING↗

A Generic Advanced Computing Framework for Executing Windows-based Dynamic Contingency Analysis Tool in Parallel on Cluster Machines

Dynamic contingency analysis tool (DCAT) has been developed to assess the impact and likelihood of extreme contingencies and potential cascading events across their systems and interconnections. By including more customized protection models and corrective actions into the Windows-based commercial tools, DCAT can help operators understand the cascading behavior and find mitigation approaches to reduce the risk of cascading outages in a more realistic manner. In order to further enhance the capability of DCAT, this paper presents a design of an advanced computing framework that enables DCAT to run on a cluster machine to improve its computational performance. This framework is generic and can be applied to other Windows-based simulation tools to fill the technical gap of applying advanced computing technology to vendors' Windows-based tools. The preliminary tests using medium to large power systems have shown the effectiveness of this framework and its potential for accelerating the adoption of advanced computing in utilities.

Advanced computing, dynamic contingency analysis, ↗

The LISE package: solvers for static and time-dependent superfluid local density approximation equations in three dimensions

Nuclear implementation of the density functional theory (DFT) is at present the only microscopic framework applicable to the whole nuclear landscape. The extension of DFT to superfluid systems in the spirit of the Kohn-Sham approach, the superfluid local density approximation (SLDA) and its extension to time-dependent situations, time-dependent superfluid local density ap- proximation (TDSLDA), have been extensively used to describe various static and dynamical problems in nuclear physics, neutron star crust, and cold atom systems. In this paper, we present the codes that solve the static and time-dependent SLDA equations in three-dimensional coordinate space without any symmetry restriction. These codes are fully parallelized with the message passing interface (MPI) library and take advantage of graphic processing units (GPU) for accelerating execution. The dynamic codes have checkpoint/restart capabilities and for initial conditions one can use any generalized Slater determinant type of wave function. The code can describe a large number of physical problems: nuclear fission, collisions of heavy ions, the interaction of quantized vor- tices with nuclei in the nuclear star crust, excitation of superfluid fermion systems by time dependent external fields, quantum shock waves, domain wall generation and propagation, the dynamics of the Anderson-Bogoliubov-Higgs mode, dynamics of fragmented condensates, vortex rings dynamics, generation and dynamics of quantized vortices, their crossing and recombinations and the incipient phases of quantum turbulence.

Jin, Shi↗

Scalable Comparative Visualization of Ensembles of Call Graphs

Optimizing the performance of large-scale parallel codes is critical for efficient utilization of computing resources. Code developers often explore various execution parameters, such as hardware configurations, system software choices, and application parameters, and are interested in detecting and understanding bottlenecks in different executions. They often collect hierarchical performance profiles represented as call graphs, which combine performance metrics with their execution contexts. The crucial task of exploring multiple call graphs together is tedious and challenging because of the many structural differences in the execution contexts and significant variability in the collected performance metrics (e.g., execution runtime). In this paper, we present Ensemble CallFlow to support the exploration of ensembles of call graphs using new types of visualizations, analysis, graph operations, and features. We introduce ensemble-Sankey , a new visual design that combines the strengths of resource-flow (Sankey) and box-plot visualization techniques. Whereas the resource-flow visualization can easily and intuitively describe the graphical nature of the call graph, the box plots overlaid on the nodes of Sankey convey the performance variability within the ensemble. Our interactive visual interface provides linked views to help explore ensembles of call graphs, e.g., by facilitating the analysis of structural differences, and identifying similar or distinct call graphs. Finally, we demonstrate the effectiveness and usefulness of our design through case studies on large-scale parallel codes.

97 MATHEMATICS AND COMPUTING↗

Characterizing Hazardous Gases from NMC811 Materials and Coin Cells with TGA and Tube-Furnace FTIR-MS Evolved-Gas-Analysis

Abuse testing is useful for informing the risks of different battery chemistries but has been limited to larger formats. This paper conducted thermal abuse tests at the smaller coin cell level to determine its relevance in specifying vent gas flammability and toxicity. A nitrogen purge carried the evolved gases into a parallel Fourier-transform infrared spectrometer (FTIR) and a mass spectrometer (MS) downstream of the tube furnace. The experimental system was validated by comparing evolved gas data for single components between the tube furnace system and a thermogravimetric analysis (TGA) instrument. Multiple samples were tested during validation, including CaCO3, electrolyte, delithiated NMC 811 cathode, and lithiated graphite anode. Temperature-resolved gas evolution of HF, CO2, CO, H2, and hydrocarbons from isolated components helped to characterize the emission sources. A previously unreported H2 generation mechanism was found. It was shown that the reduced NMC cathode acts as a catalyst to crack polypropylene-decomposed hydrocarbons into H2 at around 450 degrees C. It was also shown, while studying LiPF6 thermal decomposition, that using the tube furnace with a coin cell casing as the sample holder has some advantages for evolved-gas analysis of environmentally sensitive samples relative to testing in TGA instruments. After validation with single components, a fully charged NMC 811 coin cell was failed in the tube furnace. The measured evolved gases were found to be a combination of the species measured from the single component tests. H2 formation related to the reduced cathode was found to have greater abundance than H2 formed from the anode. Hydrogen fluoride emission factors and diethyl carbonate conversion emission factors assist in understanding the gaseous hazards for larger format cells.

25 ENERGY STORAGE↗

Experimental apparatus and methodology to test and quantify thermal performance of micro and macro-encapsulated phase change materials in building envelope applications

Thermal energy storage (TES) is used as a viable technology to shift peak electricity demand caused by the space cooling requirements in buildings. Passive TES is implemented in building envelope via micro and macroencapsulation methods. This study describes the use of a state-of-the-art laboratory to test different PCM inclusions in simplified building walls. A microencapsulated PCM and two macroencapsulated PCMs are tested in a controlled environment to gather data for validation purposes of PCM modelling algorithms in building energy modelling programs. Data indicates that the chamber environment and the heating and cooling system can conduct full-cycle tests of wall panels with PCM inclusions. This study also generates data from parallel tests on 4 wall panels which can be used in building energy modelling programs to validate the PCM modelling algorithms. The cyclic tests also capture the thermal effects of PCMs and complex PCM behaviors like sub-cooling in PCM hydrate-salts.

25 ENERGY STORAGE↗

MPLBM-UT: Multiphase LBM library for permeable media analysis

MPLBM-UT is a specialized lattice-Boltzmann library that makes running single- and two-phase flow simulations in porous media accessible to everyone. We provide a suite of tools to pre-process computational domains for simulation, to set up custom boundary conditions, to run simulations, to post-process simulation outputs, and to visualize simulation results and data. All of these tools are easily accessible to users through the mplbm_utils Python package included in and automatically installed with MPLBM-UT. The high-performance, highly parallel library Palabos is used as the solver backend. MPLBM-UT is easily deployed in a variety of systems, from laptops to supercomputer clusters. MPLBM-UT also features multiple examples and benchmark templates that allow for fast prototyping of different porous media problems. We also provide an interface for reading in different file types and downloading domains from the Digital Rocks Portal to perform simulations.

97 MATHEMATICS AND COMPUTING↗

Ethylene Polymerizations Catalyzed by Fluorinated “Sandwich” Diimine-Nickel and Palladium Complexes

Nickel and palladium complexes bearing “sandwich” diimine ligands with perfluorinated aryl caps have been synthesized, characterized, and explored in ethylene polymerization reactions. The X-ray crystallographic analysis of the precatalysts 16 and 6b show differences from their non-fluorinated analogues 17 and 19, with the perfluorinated aryl caps centered precisely over the nickel and palladium centers which results in higher buried volumes of the metal centers relative to the non-fluorinated analogs. The sandwich diimine palladium complexes 5a and 5b containing perfluorinated aryl caps polymerize ethylene in a controlled fashion with activities that are substantially increased compared with their non-fluorinated analogues. Migratory insertion rates in relevant methyl ethylene complexes agree with activities exhibited in bulk polymerization experiments. DFT studies suggest that facility of ethylene rotation from its preferred orientation perpendicular to the Pd-alkyl bond into a parallel in-plane conformation contributes to the higher polymerization activity for 5b relative to 18a. For these palladium systems polymer molecular weights can be controlled via hydrogen addition (hydrogenolysis) which is unusual for late transition metal-catalyzed olefin polymerizations with no catalyst deactivation occurring. Sandwich diimine nickel complexes 6a and 6b with perfluorinated aryl caps show ethylene polymerization activities that are about half that of classical tetraisopropyl-substituted catalyst 2 but again are more active than the analogous nonfluorinated sandwich complexes. Ethylene polymerizations exhibit living behavior and branched ultra-high molecular weight polyethylenes (UHMWPEs) with very low molecular weight distributions (less than 1.1) are obtained. The activated nickel catalysts are stable in the absence of monomer and show good long-term stability at 25 °C.

36 MATERIALS SCIENCE↗

Mechanical design of a parallel flexure-based RADSI instrument for curved x-ray mirror metrology

Modern synchrotron x-ray beamlines demand reflective optics with higher surface profile accuracy to achieve diffraction-limited focusing. This necessitates advanced metrology instruments capable of delivering repeatable measurements in the nanometer to sub-nanometer range. Slope ranges exceeding 15 mrad (0.86°) and greater pose significant challenges for mirror metrology using conventional interferometric methods. Here, to address this, we present a new relative angle determinable stitching interferometry instrument featuring a parallel flexure-based mechanical design. This approach enhances vibration and thermal stability while maintaining a compact and lightweight system. Initial measurements of a cylindrical mirror with a 16 m radius of curvature and a slope range of 5 mrad demonstrate nanometer-level repeatability. Comprehensive system characterization suggests the potential for achieving sub-nanometer repeatability with further refinement to the instrument.

36 MATERIALS SCIENCE↗

PMU-Based Decoupled State Estimation for Unsymmetrical Power Systems

Modal decomposition of measurement equations has already been shown to simplify the formulation and resulting computational complexity of three-phase state estimation of systems where all the transmission lines are three-phase and fully transposed. When there are non-transposed and/or mixed-phase lines, modal decomposition can no longer fully decouple the threephase measurement equations. Here, this paper addresses the above shortcoming by proposing a simple yet practical solution based on the commonly used numerical compensation techniques. Thus, it enables application of the powerful decoupling approach to any type of three-phase networks which may contain non-transposed or mixed-phase lines and are fully observable by PMUs. The proposed procedure modifies the measurement set by deriving additive terms that compensate for the neglected unsymmetrical effects. It will be shown that unbalanced systems including nontransposed and mixed-phase elements, can still be transformed into three decoupled subsystems and solved in parallel by the proposed approach. Performance of the proposed algorithm is validated against several IEEE test cases.

42 ENGINEERING↗

Individual and Simultaneous Imaging of ⁹⁹mTc and ¹⁷⁷Lu With a Preclinical Broad Energy-Spectrum CZT-Based SPECT

Radiopharmaceutical therapy has demonstrated a high efficacy in the treatment of various tumor types. One of the radionuclides already used in the clinic is 177Lu, a beta emitter that also emits several photons imageable with SPECT. Quantitative imaging of 177Lu is critical for developing new radiopharmaceuticals. Energy resolution is an important factor when imaging multiple photon emissions. Solid-state detectors offer a superior performance over scintillators, that are commonly used in commercially-available preclinical SPECT scanners. This study demonstrates the feasibility of 99m Tc and 177Lu quantitative imaging in mouse phantoms, individually and simultaneously, with a SPECT prototype built with four CdZnTe (CZT) detector heads and a custom-designed and energy-optimized parallel-hole tungsten collimator. With a custom implementation of the one-step late (OSL) image reconstruction algorithm, the system is capable of imaging energies from ~70 keV to 250 keV. Above 250 keV, images were significantly affected by septal penetration, consistent with the collimator design. A recovery coefficient within 25% was obtained for activities as low as 2 kBq/mL for 99m Tc and 45% for 177Lu. Compared to a commercial NaI-based preclinical SPECT (VECTor4/CT), our prototype showed a superior energy resolution (< 5% at 140 keV), a similar uniformity with a high-compact design.

Encarnação, Pedro M C C↗

FasTensor (FT) v0.0.1

The FasTensor implements the native array data programming mode namely SLOPE for modern data analysis tasks. It is designed to work in parallel on supercomputer and can handle terabyte data analysis tasks. It is thousand times faster than other data analysis systems such as Apache Spark and 38% faster than TensorFlow in dealing with large scale scientific data analysis. It has wide applications in image data analysis and mesh data analysis tasks in physical simulations and other fields.

Wu, Kesheng↗

HydraGNN v3.0

New or improved capabilities included in v3.0 release are as follows: 1. Enhancement in message passing layers through generalization of the class inheritance to enable the inclusion of a broader set of message passing policies Inclusion of equivariant message passing layers from the original implementations of: SchNet (https://pubs.aip.org/aip/jcp/article/148/24/241722/962591/SchNet-A-deep-learning-architecture-for-molecules); DimeNet++ (https://arxiv.org/abs/2011.14115); EGNN models (https://arxiv.org/pdf/2102.09844.pdf) 2. Restructuring of class inheritance for data management 3. Support of DDStore https://github.com/ORNL/DDStore capabilities for improved distributed data parallelism on large volumes of data that cannot fit on intra-node memory capacities 4. Large-scale system support for OLCF-Crusher and OLCF-Frontier

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

Decomposing Loosely Coupled Mixed-Integer Programs for Optimal Microgrid Design

Microgrids are frequently employed in remote regions, in part because access to a larger electric grid is impossible, difficult, or compromises reliability and independence. Although small microgrids often employ spot generation, in which a diesel generator is attached directly to a load, microgrids that combine these individual loads and augment generators with photovoltaic cells and batteries as a distributed energy system are emerging as a safer, less costly alternative. In this work, we present a model that seeks the minimum-cost microgrid design and ideal dispatched power to support a small remote site for one year with hourly fidelity under a detailed battery model; this mixed-integer nonlinear program (MINLP) is intractable with commercial solvers but loosely coupled with respect to time. A mixed-integer linear program (MIP) approximates the model, and a partitioning scheme linearizes the bilinear terms. We introduce a novel policy for loosely coupled MIPs in which the system reverts to equivalent conditions at regular time intervals; this separates the problem into subproblems that we solve in parallel. We obtain solutions within 5% of optimality in at most six minutes across 14 MIP instances from the literature and solutions within 5% of optimality to the MINLP instances within 20 minutes.

97 MATHEMATICS AND COMPUTING↗

SST-GPU: A Scalable SST GPU Component for Performance Modeling and Profiling

Programmable accelerators have become commonplace in modern computing systems. Advances in programming models and the availability of unprecedented amounts of data have created a space for massively parallel accelerators capable of maintaining context for thousands of concurrent threads resident on-chip. These threads are grouped and interleaved on a cycle-by-cycle basis among several massively parallel computing cores. One path for the design of future supercomputers relies on an ability to model the performance of these massively parallel cores at scale. The SST framework has been proven to scale up to run simulations containing tens of thousands of nodes. A previous report described the initial integration of the open-source, execution-driven GPU simulator, GPGPU-Sim, into the SST framework. This report discusses the results of the integration and how to use the new GPU component in SST. It also provides examples of what it can be used to analyze and a correlation study showing how closely the execution matches that of a Nvidia V100 GPU when running kernels and mini-apps.

97 MATHEMATICS AND COMPUTING↗

Scaling the SciDAC QuantOm Workflow

As part of the Scientific Discovery through Advanced Computing (SciDAC) program, the Quantum Chromodynamics Nuclear Tomography (QuantOM) project aims to analyze data from Deep Inelastic Scattering (DIS) experiments conducted at Jefferson Lab and the upcoming Electron Ion Collider. The DIS data analysis is performed on an event-level by combining the input from theoretical and experimental nuclear physics into a single, composable workflow. The optimization itself (I.e. fitting the experimental data with theoretical predictions) is carried out by a machine / deep learning algorithm. The size of the acquired DIS data as well as the complexity of the workflow itself require that the analysis is performed across multiple GPUs on high performance computing systems, such as Polaris at Argonne National Laboratory. This presentation discusses the novelties and challenges that came along with parallelizing this workflow. Recent results are compared to common distributed training techniques.

Lersch, Daniel↗

Current Practices in Distribution Utility Resilience Planning for Winter Storms

This report is part of a series of hazard-focused case studies examining common practices in electric utility resilience planning. We use standard terminology defining resilience as the ability to anticipate, withstand, absorb, and recover from hazards that cause long duration outages. We distinguish between reliability and resilience using Institute of Electrical and Electronics Engineers (IEEE) 1366-2022, which defines major events as an event that exceeds reasonable design and/or operational limits of the electric power system. Resilience planning is focused on major event days and reliability planning is focused on nonmajor event days. Utility resilience plans are assessed according to common resilience components identified in existing resilience frameworks. The focus of this report is on winter storms in which the primary hazards are heavy snowfall, freezing rain, ice, extreme cold, severe wind, and flooding. These hazards can also contribute to generation shortages, resulting in bulk power system impacts that have consequences for the distribution system, such as load shedding. Stand-alone reports focusing on wildfires and nonwinter storms have been published in parallel with this report. This report can be used as a starting point for understanding potential investment prioritization processes and investment options. This report is intended to improve utility resilience planning by supporting constructive dialogue among utilities, regulators, and other stakeholders.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Intermediate Scale Test Platform Conceptual Design and Hybrid Resin Performance Evaluation Recommendations

Recent laboratory evaluations demonstrated that further testing of alternative hybrid resins is warranted for their potential use as part of the 200 West Area (200W) pump-and-treat (P&T) remedy. 200W P&T has been treating technetium (Tc) since 2012 and uranium (U) since 2015 via two separate ion exchange (IX) treatment units: a single treatment train (i.e., a three-vessel system) for the removal of uranium utilizing a gel strong base anion (SBA) exchange resin, Dowex 21K; and two parallel treatment trains for the removal technetium using a gel SBA resin, Purolite® A532E. While these resins have been removing these contaminants effectively, new hybrid resins can provide additional benefits of further optimizing the IX treatment unit capacities and addressing additional treatment needs (e.g., Cr(VI)) by removing multiple contaminants simultaneously and/or through specific design configurations. Some of these resins also demonstrated some level of removal for I-129 which would be significant for expansion of the P&T into the 200 East Area. This document provides design recommendations for an intermediate scale test platform (ISTP) to evaluate alternative hybrid IX resin performance under conditions approaching field scale and using 200W P&T process groundwater. Results from the ISTP will provide the technical basis required to inform alternative IX resin selection in future 200W P&T facility operations where the treatment of multiple contaminants of concern may be required.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗