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At least 307 records · Page 17

A simulation framework for evaluating electronic order workflows in integrated health records

Electronic health record (EHR) systems are critical to modern healthcare delivery, yet the dynamic workflows that govern electronic order processing remain underexplored. Inefficiencies in these digital pathways can cause delays in care, repetitive workloads, and even patient harm. This study presents a discrete-event simulation framework used to reconstruct and evaluate EHR-based order workflows in a large integrated healthcare system. Using real-world data extracted from the Veterans Health Administration’s Corporate Data Warehouse, the authors mapped order events to standardized state transitions and modeled their progression across different facilities of varying complexity levels. After being calibrated with empirical distributions of transition times and validated against observed time-in-system metrics, the simulation demonstrates close alignment with historical performance. Scenario analyses reveal that resource capacity constraints significantly amplify the impact of electronic order surges, which are reflected in the disproportionate growth in backlogs and processing delays. Adjustments in transition probabilities further increased recirculation and extended workflow paths. Network-based analysis identified Reserved, InProgress, and Completed as structurally critical states that function as hubs within the process network but the transitions in-between also act as major bottlenecks. These results showcased the effectiveness of simulation-based approaches in monitoring EHR order processing performance and evaluating consequences of workflow changes on healthcare network resources planning. The proposed simulation framework provides a scalable data-driven tool to support operational decision-making and improve the efficiency of electronic order management in complex healthcare environments.

Engineering↗

Vibrational signatures of HNO 3 acidity when complexed with microhydrated alkali metal ions, M + ∙(HNO 3 )(H 2 O) n =5 (M = Li, K, Na, Rb, Cs), at 20 K

The speciation of strong acids like HNO 3 under conditions of restricted hydration is an important factor in the rates of chemical reactions at the air-water interface. Here we explore the trade-offs in play when HNO 3 is attached to alkali ions (Li + -Cs + ) with four water molecules in their primary hydration shells. This is achieved by analyzing the vibrational spectra of the M + ∙(HNO 3 )(H 2 O) 5 clusters cooled to about 20 K in a cryogenic photofragmentation mass spectrometer. The local acidity of the acidic OH group is estimated by the extent of the red shift in its stretching frequency when attached to a single water molecule. Here, the persistence of this local structural motif (HNO 3 -H 2 O) in all of these alkali metal clusters enables us to determine the competition between the effect of the direct complexation of the acid with the cation, which acts to enhance acidity, and the role of the water network in the first hydration shell around the ions, which acts to counter (screen) the intrinsic effect of the ion. Analysis of the vibrational features associated with the acid molecule as well as those of the water network reveal how cooperative interactions in the micro hydration regime conspire to effectively offset the intrinsic enhancement of HNO 3 acidity afforded by attachment to the smaller cations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ultraviolet Superradiance from Mega-Networks of Tryptophan in Biological Architectures

Networks of tryptophan (Trp)–an aromatic amino acid with strong fluorescence response–are ubiquitous in biological systems, forming diverse architectures in transmembrane proteins, cytoskeletal filaments, subneuronal elements, photoreceptor complexes, virion capsids, and other cellular structures. We analyze the cooperative effects induced by ultraviolet (UV) excitation of several biologically relevant Trp mega-networks, thus giving insights into novel mechanisms for cellular signaling and control. Our theoretical analysis in the single-excitation manifold predicts the formation of strongly superradiant states due to collective interactions among organized arrangements of up to >10 5 Trp UV-excited transition dipoles in microtubule architectures, which leads to an enhancement of the fluorescence quantum yield (QY) that is confirmed by our experiments. We demonstrate the observed consequences of this superradiant behavior in the fluorescence QY for hierarchically organized tubulin structures, which increases in different geometric regimes at thermal equilibrium before saturation, highlighting the effect’s persistence in the presence of disorder. Our work thus showcases the many orders of magnitude across which the brightest (hundreds of femtoseconds) and darkest (tens of seconds) states can coexist in these Trp lattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Argonne Leadership Computing Facility: 2021 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every one of its goals for calendar year (CY) 2021 as an advanced scientific computing center. In CY 2021, the ALCF operated its production resource, Theta, an Intel-based Cray XC40 system (11.7-petaflops) augmented with 24 NVIDIA DGX A100-based nodes (3.9-petaflops) that supports diverse workloads, integrating data analytics with artificial intelligence (AI) training and learning in a single platform. In 2021, we began deploying Polaris, our newest 40- petaflops system, and augmented this powerful testbed system with an additional 28 nodes to support the integration of real-time experiments and HPC resources. We also deployed our two largest storage systems yet, named Grand and Eagle, that will bring new services to our users and will power data-driven research for years to come. Last year, Theta delivered a total of 20.8 million node-hours to 16 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) projects and 7.2 million node-hours to ASCR Leadership Computing Challenge (ALCC) projects (32 awarded during the 2020–2021 ALCC year and 17 awarded during the 2021–2022 ALCC year), as well as substantial support to Director’s Discretionary (DD) projects (5.5 million node-hours). As Table ES.1 shows, Theta performed exceptionally well in terms of overall availability (95.1 percent), scheduled availability (99.4 percent), and utilization (98.1 percent; Table 2.1). As of the submission date of this document, ALCF’s user community has published 249 papers in high-quality, peer-reviewed journals and technical proceedings. At the 2021 International Conference for High Performance Computing, Networking, Storage and Analysis (SC’21), Argonne researchers won two HPCwire Readers’ Choice Awards and were part of a Gordon Bell Prize finalist team recognized for developing an AI-enabled, multi-resolution simulation framework for studying complex biomolecular machines. Their framework was used to observe the SARS-CoV-2 replication-transcription machinery in action, by directly integrating experimental data. ALCF also provided a comprehensive program of high-performance computing (HPC) support services to help our community make productive use of the facility’s diverse and growing collection of resources. We are now entering the exascale era, with exascale machines being planned for national laboratories across the country, including Aurora at Argonne National Laboratory (Argonne) in 2023. ALCF researchers have been leading and guiding numerous strategic activities that will push the boundaries of what’s possible in computational science and engineering and allow us to deliver science on day one.

97 MATHEMATICS AND COMPUTING↗

Performance evaluation of automated manufacturing systems using generalized stochastic Petri Nets

The main objective of this research is to develop a generic modeling methodology with a flexible and modular framework to aid in the design and performance evaluation of integrated manufacturing systems using a unified model. After a thorough examination of the available modeling methods, the Petri Net approach was adopted. The concurrent and asynchronous nature of manufacturing systems are easily captured by Petri Net models. Three basic modules were developed: machine, buffer, and Decision Making Unit. The machine and buffer modules are used for modeling transfer lines and production networks. The Decision Making Unit models the functions of a computer node in a complex Decision Making Unit Architecture. The underlying model is a Generalized Stochastic Petri Net (GSPN) that can be used for performance evaluation and structural analysis. GSPN's were chosen because they help manage the complexity of modeling large manufacturing systems. There is no need to enumerate all the possible states of the Markov Chain since they are automatically generated from the GSPN model.

Al-Jaar, Robert Y.↗

Utilizing a Dynamic Segmentation Convolutional Neural Network for Microstructure Analysis of Additively Manufactured Superalloy 718

Additive manufacturing (AM) is revolutionizing almost all industries through the production of intricate geometries previously prohibited by cost or machinability. Ni-based superalloys form a primary alloy class for high temperature applications in the petrochemical, aerospace, and nuclear industries because of their intrinsic resistance to creep and the ability to heat treat the superalloy for high strength. Despite these attractive properties, the extreme work hardening of Ni-based superalloys makes traditional manufacturing of complex shapes difficult and thus, these alloys are an attractive target for AM. Superalloy 718 was chosen as an example superalloy because of the wide variety of precipitates that can form within its composition space from the repetitive heating and cooling cycles of the AM process. The precipitates and other microstructure features, such as grain boundaries and dislocations, will dictate the mechanical properties and thus, there is an extensive challenge to characterize the size, number density, composition, and volume fraction of each microstructural feature from AM fabrication using analytical electron microscopy. This work focused on the application of a pixel-wise classification machine learning (ML) model called a dynamic segmentation convolutional neural network (DSCNN) to identify the microstructural features of an as-fabricated additively manufactured superalloy 718.

Taller, Stephen↗

A design for a new catalog manager and associated file management for the Land Analysis System (LAS)

Due to the larger number of different types of files used in an image processing system, a mechanism for file management beyond the bounds of typical operating systems is necessary. The Transportable Applications Executive (TAE) Catalog Manager was written to meet this need. Land Analysis System (LAS) users at the EROS Data Center (EDC) encountered some problems in using the TAE catalog manager, including catalog corruption, networking difficulties, and lack of a reliable tape storage and retrieval capability. These problems, coupled with the complexity of the TAE catalog manager, led to the decision to design a new file management system for LAS, tailored to the needs of the EDC user community. This design effort, which addressed catalog management, label services, associated data management, and enhancements to LAS applications, is described. The new file management design will provide many benefits including improved system integration, increased flexibility, enhanced reliability, enhanced portability, improved performance, and improved maintainability.

Greenhagen, Cheryl↗

Progressive Damage Analysis of Post-Buckled Stiffened Panels under Static Compressive Loading

The validation of progressive damage analysis methods requires experimental data that captures the initiation of damage, its evolution with continued loading, and the morphology of damage throughout its evolution. In support of the NASA Advanced Composites Project, several validation specimens of increasing complexity have been tested and characterized in order to provide the data required to assess the capabilities of several progressive damage analysis methods for fiber-reinforced composite materials. The analytical capabilities of interest for this validation program include networks of interacting matrix cracks and delaminations in post-buckled stiffened structures. A series of single stringer compression specimens was tested and characterized at NASA Langley Research Center. The experimental data from these tests are compared with progressive damage finite element analysis results. Test/analysis comparisons are made in terms of load/displacement histories, damage morphology, and damage size versus load metrics.

Frank A Leone↗

Performance Prediction of Big Data Transfer Through Experimental Analysis and Machine Learning

Big data transfer in next-generation scientific applications is now commonly carried out over connections with guaranteed bandwidth provisioned in High-performance Networks (HPNs) through advance bandwidth reservation. To use HPN resources efficiently, provisioning agents need to carefully schedule data transfer requests and allocate appropriate bandwidths. Such reserved bandwidths, if not fully utilized by the requesting user, could be simply wasted or cause extra overhead and complexity in management due to exclusive access. This calls for the capability of performance prediction to reserve bandwidth resources that match actual needs. Towards this goal, we employ machine learning algorithms to predict big data transfer performance based on extensive performance measurements, which are collected over a span of several years from a large number of data transfer tests using different protocols and toolkits between various end sites on several real-life physical or emulated HPN testbeds. We first identify a comprehensive list of attributes involved in a typical big data transfer process, including end host system configurations, network connection properties, and control parameters of data transfer methods. We then conduct an in-depth exploratory analysis of their impacts on application-level throughput, which provides insights into big data transfer performance and motivates the use of machine learning. We also investigate the applicability of machine learning algorithms and derive their general performance bounds for performance prediction of big data transfer in HPNs. Experimental results show that, with appropriate data preprocessing, the proposed machine learning-based approach achieves 95% or higher prediction accuracy in up to 90% of the cases with very noisy real-life performance measurements.

Yun, Daqing↗

Scientific investigations at a lunar base

Scientific investigations to be carried out at a lunar base can have significant impact on the location, extent, and complexity of lunar surface facilities. Among the potential research activities to be carried out are: (1) Lunar Science: Studies of the origin and history of the Moon and early solar system, based on lunar field investigations, operation of networks of seismic and other instruments, and collection and analysis of materials; (2) Space Plasma Physics: Studies of the time variation of the charged particles of the solar wind, solar flares and cosmic rays that impact the Moon as it moves in and out of the magnetotail of the Earth; (3) Astronomy: Utilizing the lunar environment and stability of the surface to emplace arrays of astronomical instruments across the electromagnetic spectrum to improve spectral and spatial resolution by several orders of magnitude beyond the Hubble Space Telescope and other space observatories; (4) Fundamental physics and chemistry: Research that takes advantage of the lunar environment, such as high vacuum, low magnetic field, and thermal properties to carry out new investigations in chemistry and physics. This includes material sciences and applications; (5) Life Sciences: Experiments, such as those that require extreme isolation, highly sterile conditions, or very low natural background of organic materials may be possible; and (6) Lunar environmental science: Because many of the experiments proposed for the lunar surface depend on the special environment of the Moon, it will be necessary to understand the mechanisms that are active and which determine the major aspects of that environment, particularly the maintenance of high-vacuum conditions. From a large range of experiments, investigations and facilities that have been suggested, three specific classes of investigations are described in greater detail to show how site selection and base complexity may be affected: (1) Extended geological investigation of a complex region up to 250 kilometers from the base requires long range mobility, with transportable life support systems and laboratory facilities for the analysis of rocks and soil. Selection of an optimum base site would depend heavily on an evaluation of the degree to which science objectives could be met. These objectives could include lunar cratering, volcanism, resource surveys or other investigations; (2) An astronomical observatory initially instrumented with a VLF radio telescope, but later expanding to include other instruments, requires site preparation capability, "line shack" life support systems, instrument maintenance and storage facilities, and sortie mode transportation. A site perpetually shielded from Earth is optimum for the advanced stages of a lunar observatory; (3) an experimental physics laboratory conducting studies requiring high vacuum facilities and heavily instrumented experiments, is not highly dependent on lunar location, but will require much more flexibility in experiment operation and EVA capability, and more sophisticated instrument maintenance and fabrication facilities.

Extraterrestrial Environment↗

Cyber-Threat Assessment for the Air Traffic Management System: A Network Controls Approach

Air transportation networks are being disrupted with increasing frequency by failures in their cyber- (computing, communication, control) systems. Whether these cyber- failures arise due to deliberate attacks or incidental errors, they can have far-reaching impact on the performance of the air traffic control and management systems. For instance, a computer failure in the Washington DC Air Route Traffic Control Center (ZDC) on August 15, 2015, caused nearly complete closure of the Centers airspace for several hours. This closure had a propagative impact across the United States National Airspace System, causing changed congestion patterns and requiring placement of a suite of traffic management initiatives to address the capacity reduction and congestion. A snapshot of traffic on that day clearly shows the closure of the ZDC airspace and the resulting congestion at its boundary, which required augmented traffic management at multiple locations. Cyber- events also have important ramifications for private stakeholders, particularly the airlines. During the last few months, computer-system issues have caused several airlines fleets to be grounded for significant periods of time: these include United Airlines (twice), LOT Polish Airlines, and American Airlines. Delays and regional stoppages due to cyber- events are even more common, and may have myriad causes (e.g., failure of the Department of Homeland Security systems needed for security check of passengers, see [3]). The growing frequency of cyber- disruptions in the air transportation system reflects a much broader trend in the modern society: cyber- failures and threats are becoming increasingly pervasive, varied, and impactful. In consequence, an intense effort is underway to develop secure and resilient cyber- systems that can protect against, detect, and remove threats, see e.g. and its many citations. The outcomes of this wide effort on cyber- security are applicable to the air transportation infrastructure, and indeed security solutions are being implemented in the current system. While these security solutions are important, they only provide a piecemeal solution. Particular computers or communication channels are protected from particular attacks, without a holistic view of the air transportation infrastructure. On the other hand, the above-listed incidents highlight that a holistic approach is needed, for several reasons. First, the air transportation infrastructure is a large scale cyber-physical system with multiple stakeholders and diverse legacy assets. It is impractical to protect every cyber- asset from known and unknown disruptions, and instead a strategic view of security is needed. Second, disruptions to the cyber- system can incur complex propagative impacts across the air transportation network, including its physical and human assets. Also, these implications of cyber- events are exacerbated or modulated by other disruptions and operational specifics, e.g. severe weather, operator fatigue or error, etc. These characteristics motivate a holistic and strategic perspective on protecting the air transportation infrastructure from cyber- events. The analysis of cyber- threats to the air traffic system is also inextricably tied to the integration of new autonomy into the airspace. The replacement of human operators with cyber functions leaves the network open to new cyber threats, which must be modeled and managed. Paradoxically, the mitigation of cyber events in the airspace will also likely require additional autonomy, given the fast time scale and myriad pathways of cyber-attacks which must be managed. The assessment of new vulnerabilities upon integration of new autonomy is also a key motivation for a holistic perspective on cyber threats.

Complex Networks↗

A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks

Initial atomistic-level radiation damage in chemically reactive materials is thought to induce reaction cascades that can result in undesirable degradation of macroscale properties. Ensembles of quantum-based molecular dynamics (QMD) simulations can accurately predict these cascades, but extracting chemical insights from the many underlying trajectories is a labor-intensive process that can require substantial a priori intuition. We develop here a general and automated graph-based approach to extract all chemically distinct structures sampled in QMD simulations and apply our approach to predict primary radiation damage of polydimethylsiloxane (PDMS), the main constituent of silicones. A postprocessing protocol is developed to identify underlying polymer backbone structures as connected components in QMD trajectories. Furthermore, these backbones form a repository of radiation-damaged structures. A scheme for extracting and updating a library of isomorphically distinct structures is proposed to identify the spanning set and aid chemical interpretation of the repository. The analyses are applied to ensembles of cascade QMD simulations in which the four element types in PDMS are selectively excited in primary knock-on atom events. Our approach reveals a much higher degree of combinatorial complexity in this system than was inferred through radiolysis experiments. Probabilities are extracted for radiation-induced network changes including formation of branch points, carbon linkages, cycles, bond scissions, and carbon uptake into the Si–O siloxane backbone network. The general analysis framework presented here is readily extendable to modeling chemical degradation of other polymers and molecular materials and provides a basis for future quantum-informed multiscale modeling of radiation damage.

36 MATERIALS SCIENCE↗

State space representations of distributed fluid line dynamics

The purpose of this paper is to demonstrate the convenience of using a systematic straight forward procedure to obtain meaningful dynamic information for a class of complex distributed parameter fluid line networks. System transients in the time domain are determined by means of state space techniques. Digital computer implementation yields a simple but consistent way of obtaining overall system time solutions. A step-by-step analysis procedure flow chart is shown in Appendix I which illustrates the basic approach for modeling, approximating and selecting digital techniques for simulating the dynamic response of fluid line systems.

Yao, H.↗

CRAY mini manual. Revision D

This document briefly describes the use of the CRAY supercomputers that are an integral part of the Supercomputing Network Subsystem of the Central Scientific Computing Complex at LaRC. Features of the CRAY supercomputers are covered, including: FORTRAN, C, PASCAL, architectures of the CRAY-2 and CRAY Y-MP, the CRAY UNICOS environment, batch job submittal, debugging, performance analysis, parallel processing, utilities unique to CRAY, and documentation. The document is intended for all CRAY users as a ready reference to frequently asked questions and to more detailed information contained in the vendor manuals. It is appropriate for both the novice and the experienced user.

Tennille, Geoffrey M.↗

Architectural scaling tradeoffs in modular 3D bosonic quantum processors

We propose a modular three-dimensional bosonic quantum processor built from repeatable coupled-cavity modules linked by configurable interconnect networks. Using hardware-motivated graph-theoretic measures, we compare nearest-neighbor, hub-based, and hybrid architectures in terms of interconnect count, communication distance, resource concentration, and implementation complexity. Rather than identifying a universally optimal topology, our analysis shows how these architectures redistribute the costs of scaling, including wiring and port requirements, nonlocal communication distance, exposure to shared resources, routing bottlenecks, and scheduling overhead. Case studies of a \(3\times3\) processor and a larger hierarchical architecture further distinguish finite-size performance from asymptotic scaling. The resulting framework provides a systematic basis for evaluating modular three-dimensional bosonic processors and for identifying the device-level parameters required for quantitative hardware design.

Zhu, Shaojiang [Fermilab] (ORCID:0000000293180092)↗

Enhancing Cluster Identification in Atom Probe Tomography Data Using Transfer Learning

Atom Probe Tomography (APT) is a powerful technique for visualizing the atomic-scale distribution of solutes in materials, but quantitative cluster analysis of APT datasets remains a challenge due to the need for subjective parameter selection in clustering algorithms. While distance-based and density-based methods such as HDBSCAN are widely used, their performance is highly sensitive to user-defined parameters, which undermines reproducibility and accuracy. This study proposes an image-based, deep learning-aided workflow for automating parameter selection and cluster detection in APT data analysis. By projecting 3D APT point clouds onto 2D planes, we leverage pretrained convolutional neural networks (ConvNeXt-Tiny and ResNet-50) through transfer learning to predict the number of clusters present in synthetic datasets. The output is used to guide K-means clustering and estimate HDBSCAN parameters, specifically minimum cluster size and minimum sample points. This approach reduces reliance on manual parameter tuning, improving consistency and scalability. The methodology demonstrates the feasibility of using image-based deep learning for interpreting complex spatial patterns in APT data, enabling faster and more objective analysis. The complete workflow and code are made publicly available to support reproducibility and future research.

Density-based clustering↗

A high-strength precipitation hardened cobalt-free high-entropy alloy

Recent studies on precipitation-hardened high-entropy alloys (HEAs) demonstrate their high strength and thermal stability, making them promising materials for high-temperature structural applications such as nuclear reactors. However, many existing HEAs contain cobalt (Co), which is unsuitable for nuclear applications because of the long-term activation issue of Co. Co is also expensive and considered a critical material for other applications. Therefore, it is desired to exclude Co from the composition. A Co-free (Fe 0.3 Ni 0.3 Mn 0.3 Cr 0.1 ) 88 Ti 4 Al 8 HEA was developed and studied in this work. In contrast to previous Co-free HEAs, this alloy is close to equiatomic in its composition and promises a more pronounced high-entropy effect. Scanning electron microscopy, transmission electron microscopy, atom probe tomography, and synchrotron-based, high-energy X-ray diffraction were used to characterize this alloy and revealed a complex four-phase structure, with an FCC matrix, γ’ precipitates, and a network of B2 and χ phase particles. This structure granted 2151 MPa compressive strength and good thermal stability, but with limited ductility and slow precipitation kinetics. A strengthening analysis of the alloy shows that the B2 and χ provided the most significant strengthening contribution, adding 312 MPa and 788 MPa respectively. Furthermore the strengthening effect from the nanoscale γ' is also considerable, adding 608 MPa in total. This study lays the foundation for the continued development of high-strength Co-free HEAs with improved and satisfactory ductility.

36 MATERIALS SCIENCE↗

Classification and Localization of Fracture-Hit Events in Low-Frequency Distributed Acoustic Sensing Strain Rate with Convolutional Neural Networks

Summary Distributed acoustic sensing (DAS) has been used in the oil and gas industry as an advanced technology for surveillance and diagnostics. Operators use DAS to monitor hydraulic fracturing activities, examine well stimulation efficacy, and estimate complex fracture system geometries. Particularly, low-frequency DAS can detect geomechanical events such as fracture hits because hydraulic fractures propagate and create strain rate variations in the rock. Analysis of DAS data today is mostly done post-job and subject to interpretation methods. However, the continuous and dense data stream generated live by DAS poses the opportunity for more efficient and accurate real-time data-driven analysis. The objective of this study is to develop a machine learning-based workflow that can identify and locate fracture-hit events in simulated strain rate responses correlated with low-frequency DAS data. In this paper, “fracture hit” refers to a hydraulic fracture originating from a stimulated well intersecting an offset well. We start with building a single fracture propagation model to produce strain rate patterns observed at a hypothetical monitoring well. This model is used to generate two sets of strain rate responses with one set containing fracture-hit events. The labeled synthetic data are then used to train a custom convolutional neural network (CNN) model for identifying the presence of fracture-hit events. The same model is trained again for locating the event with the output layer of the model replaced with linear units. We achieved near-perfect predictions for both event classification and localization. These promising results prove the feasibility of using CNN for real-time event detection from fiber-optic sensing data. Additionally, we use edge detection techniques to recognize fracture-hit event patterns in strain rate images. The fracture-hit location can be identified using recognized pixels in the image. The accuracy of edge detection-based location identification is also plausible, but edge detection is dependent on the assumption of pattern shape and image quality, hence it is less robust compared to CNN models. This comparison further supports the need for CNN applications in image-based real-time fiber-optic sensing event detection.

Engineering↗