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At least 379 records · Page 21

Delocalization and stretch-bend mixing of the HOH bend in liquid water

Liquid water’s rich sub-picosecond vibrational dynamics arise from the interplay of different high- and low-frequency modes evolving in a strong yet fluctuating hydrogen bond network. Recent studies of the OH stretching excitations of H 2 O indicate that they are delocalized over several molecules, raising questions about whether the bending vibrations are similarly delocalized. In this paper, we take advantage of an improved 50 fs time-resolution and broadband infrared (IR) spectroscopy to interrogate the 2D IR lineshape and spectral dynamics of the HOH bending vibration of liquid H2O. Indications of strong bend-stretch coupling are observed in early time 2D IR spectra through a broad excited state absorption that extends from 1500 cm -1 to beyond 1900 cm -1 , which corresponds to transitions from the bend to the bend overtone and OH stretching band between 3150 and 3550 cm -1 . Pump-probe measurements reveal a fast 180 fs vibrational relaxation time, which results in a hot-ground state spectrum that is the same as observed for water IR excitation at any other frequency. The fastest dynamical time scale is 80 fs for the polarization anisotropy decay, providing evidence for the delocalized or excitonic character of the bend. Finally, normal mode analysis conducted on water clusters extracted from molecular dynamics simulations corroborate significant stretch-bend mixing and indicate delocalization of δ HOH on 2-7 water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ensemble Kalman Filter for Dynamic State Estimation of Power Grids Stochastically Driven by Time-correlated Mechanical Input Power

State and parameter estimation of power transmission networks is important for monitoring power grid operating conditions and analyzing transient stability. Wind power generation depends on fluctuating input power levels, which are correlated in time and contribute to uncertainty in turbine dynamical models. The ensemble Kalman filter (EnKF), a standard state estimation technique, uses a deterministic forecast and does not explicitly model time-correlated noise in parameters such as mechanical input power. However, this uncertainty affects the probability of fault-induced transient instability and increased prediction bias. Here a novel approach is to model input power noise with time-correlated stochastic fluctuations, and integrate them with the network dynamics during the forecast. While the EnKF has been used to calibrate constant parameters in turbine dynamical models, the calibration of a statistical model for a time-correlated parameter has not been investigated. In this study, twin experiments on a standard transmission network test case are used to validate our time-correlated noise model framework for state estimation of unsteady operating conditions and transient stability analysis, and a methodology is proposed for the inference of the mechanical input power time-correlation length parameter using time-series data from PMUs monitoring power dynamics at generator buses.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Dynamic Importance Measures in the ADAPT Framework

Probabilistic Risk Assessment (PRA) uses fault tree/event tree analysis to evaluate the environmental impacts of nuclear power plants due to internal or external initiating events. In a fault tree, basic failure events are assembled using primarily And/Or logic to determine the combinations of failures that lead to failure of the system as a whole. An event tree is forward-facing, and begins with a single initiating event. From there the analysis considers what event may occur next, and branches out among the possible configurations of occurrence and non-occurrence of that event. This branching continues until user-defined end states are reached. End states may include a safe and stable configuration of the plant, or any number of differing failure states. Both fault and event trees require basic event probabilities as inputs to provide insight on the likelihood of different outcomes. PRA has been applied to nuclear power plants as an analysis tool since the 1975 Reactor Safety Study. In a traditional PRA, the order of events is prescribed by the analyst and each event is typically a binary aleatory uncertainty: occurrence or non-occurrence. Discrete dynamic event tree (DDET) analysis eliminates this subjectivity in ordering of events by using the output of a dynamic system model (simulator) to inform the branching. Branching conditions are triggered by the existence of a relevant plant state in the code, and therefore only occur as physically appropriate. The DDET approach also allows consideration of both epistemic and aleatory uncertainties on a phenomenologically and stochastically consistent platform. One current limitation of DDETs is the assessment of results, which is not as well developed as in traditional PRA. A concept that is used in PRA to assess the significance of a basic event is the concept of importance measures (IMs). In traditional PRA, IMs only consider the likelihood of occurrence of non-occurrence of a basic event. The application of importance measures to DDETs must take into consideration not only the occurrence and non-occurrence of an event, but also uncertain timing or severity. This work describes three general dynamic importance measures (DIMs) as implemented in the Analysis of Dynamic Accident Progression Trees (ADAPT) DDET driver code. The measures account for the change in progression of the DDET resulting from the different values of each uncertain variable under investigation. The DIMs are applied to a sample DDET to demonstrate the type of insights that may be gained from each one. These measures will facilitate comparison of the impact of dynamic branching events on a consequence of interest, which also allow DDETs to be used in prioritizing plant investments. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Multi-device study of temporal characteristics of magnetohydrodynamic modes initiating disruptions

Disruptions in tokamaks are often preceded by magnetohydrodynamic (MHD) instabilities that can rotate or become locked to the wall. Measurements from magnetic diagnostics in the presence of MHD mode precursors to disruptions can yield potentially valuable input to the plasma control system, with a view to disruption avoidance, prediction and mitigation. This report presents an exploratory analysis of the growth of MHD modes and corresponding time scales on the basis of magnetic measurements in multiple tokamaks. To this end, a database was compiled using disruptive discharges from COMPASS, ASDEX Upgrade, DIII-D and JET, manually classified according to disruption root cause, and characterized by a great diversity of operational conditions and mode dynamics. The typical time during which a mode can be detected using saddle coils and the duration of the locked mode phase in the database both extend over several orders of magnitude, but generally the time scales increase with plasma size. Several additional factors are discussed that can influence these durations, including the disruption root cause. A scaling law for the locked phase duration was estimated, yielding predictions toward ITER of the order of hundreds of milliseconds or even seconds. In addition, a scaling law for the mode amplitude at the disruption onset, proposed earlier by de Vries et al. (2016), is applied to the database, and its predictive capabilities are assessed. Despite significant uncertainty on the predictions from both scaling laws, encouraging trends are observed of the fraction of disruptions that may be detected with sufficient warning time to allow mitigation or even avoidance, based solely on observations of MHD mode dynamics. When combined with similar analysis of measurements from diagnostics that are sensitive to other disruption precursors, our analysis methods and results may contribute to the reliability, robustness and generalization of disruption warning schemes for ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Dynamics of spintronic materials: Exploration in the time and frequency domain

X-ray and neutron reflectivity are mature experimental techniques for the exploration of film thicknesses and interface roughnesses on the nanoscale. Combining with photon and neutron polarization, these methods can be carried forward to the analysis of magnetic thin films and magnetic domain structures. New opportunities open up when these methods are used either in the time or in the frequency domain. Then dynamical processes can be studied such as domain oscillations, domain propagation, precession of spins, and damping effects. Two methods are discussed which have been developed recently: polarized neutron reflectivity from magnetic films in an alternating magnetic field and time resolved resonant magnetic x-ray reflectivity of the free precessional dynamics in films and multilayers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Automated Voxel-Based Analysis of Volumetric Dynamic Contrast-Enhanced CT Data Improves Measurement of Serial Changes in Tumor Vascular Biomarkers

Objectives: Development of perfusion imaging as a biomarker requires more robust methodologies for quantification of tumor physiology that allow assessment of volumetric tumor heterogeneity over time. This study proposes a parametric method for automatically analyzing perfused tissue from volumetric dynamic contrast-enhanced (DCE) computed tomography (CT) scans and assesses whether this 4-dimensional (4D) DCE approach is more robust and accurate than conventional, region-of-interest (ROI)-based CT methods in quantifying tumor perfusion with preliminary evaluation in metastatic brain cancer. Methods and Materials: Functional parameter reproducibility and analysis of sensitivity to imaging resolution and arterial input function were evaluated in image sets acquired from a 320-slice CT with a controlled flow phantom and patients with brain metastases, whose treatments were planned for stereotactic radiation surgery and who consented to a research ethics board-approved prospective imaging biomarker study. A voxel-based temporal dynamic analysis (TDA) methodology was used at baseline, at day 7, and at day 20 after treatment. The ability to detect changes in kinetic parameter maps in clinical data sets was investigated for both 4D TDA and conventional 2D ROI-based analysis methods. Results: A total of 7 brain metastases in 3 patients were evaluated over the 3 time points. The 4D TDA method showed improved spatial efficacy and accuracy of perfusion parameters compared to ROI-based DCE analysis (P<.005), with a reproducibility error of less than 2% when tested with DCE phantom data. Clinically, changes in transfer constant from the blood plasma into the extracellular extravascular space (K{sub trans}) were seen when using TDA, with substantially smaller errors than the 2D method on both day 7 post radiation surgery (±13%; P<.05) and by day 20 (±12%; P<.04). Standard methods showed a decrease in K{sub trans} but with large uncertainty (111.6 ± 150.5) %. Conclusions: Parametric voxel-based analysis of 4D DCE CT data resulted in greater accuracy and reliability in measuring changes in perfusion CT-based kinetic metrics, which have the potential to be used as biomarkers in patients with metastatic brain cancer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Neural Network Approaches for Mobile Spectroscopic Gamma-Ray Source Detection

Artificial neural networks (ANNs) for performing spectroscopic gamma-ray source identification have been previously introduced, primarily for applications in controlled laboratory settings. To understand the utility of these methods in scenarios and environments more relevant to nuclear safety and security, this work examines the use of ANNs for mobile detection, which involves highly variable gamma-ray background, low signal-to-noise ratio measurements, and low false alarm rates. Simulated data from a 2” × 4” × 16” NaI(Tl) detector are used in this work for demonstrating these concepts, and the minimum detectable activity (MDA) is used as a performance metric in assessing model performance.In addition to examining simultaneous detection and identification, binary spectral anomaly detection using autoencoders is introduced in this work, and benchmarked using detection methods based on Non-negative Matrix Factorization (NMF) and Principal Component Analysis (PCA). On average, the autoencoder provides a 12% and 23% improvement over NMF- and PCA-based detection methods, respectively. Additionally, source identification using ANNs is extended to leverage temporal dynamics by means of recurrent neural networks, and these time-dependent models outperform their time-independent counterparts by 17% for the analysis examined here. The paper concludes with a discussion on tradeoffs between the ANN-based approaches and the benchmark methods examined here.

Bilton, Kyle J. (ORCID:0000000184553689)↗

Quantum dynamics of the temporary capture of light atoms by superfluid helium nanodroplets at very low collision energies (≈1–13 meV): the case of the hydrogen atom and its isotopes

The capture dynamics of a H atom and isotopic variants [D, T and Q (hypothetical isotope of mass equal to four times the mass of H)] by a superfluid helium nanodroplet (HeND) has been investigated theoretically. The HeND (T = 0.37 K) is ( 4 He) N=400 and a mean field quantum hybrid approach [TDDFT (helium) + quantum wave packet (H, D, T or Q)] at zero angular momentum, is used to explore a rather wide range of very low initial kinetic energies (E k,0 ≈ 10–150 K). The analysis of the capture mechanism shows the existence of a dynamical barrier and a dynamical minimum that play key roles to understand the time evolution of the capture, especially the former property. In general, the H atom shows a different behavior from the other isotopes, with the behavior of T and Q being very similar to each other and the D atom behaving inbetween H and T. Besides, it is worth noting that, in principle, at the very low initial kinetic energies considered only “short” and “long” lived atom⋯HeND collision complexes are formed, i.e., in the atom-helium nanodroplet collision only the temporary capture of the atom takes place. The different behaviors observed have been interpreted considering the faster motion of the H atom when colliding with ( 4 He) N=400 and the more quantum character of the H behavior both due to its significantly lower mass. As far as we know, this is the first quantum dynamics study carried out on the collision of light atoms with HeNDs at very low energies.

Sternberg, Michael [Argonne National Laboratory (A↗

PROBING DYNAMICS OF ELECTRON ACCELERATION WITH RADIO AND X-RAY SPECTROSCOPY, IMAGING, AND TIMING IN THE 2002 APRIL 11 SOLAR FLARE

Based on detailed analysis of radio and X-ray observations of a flare on 2002 April 11 augmented by realistic three-dimensional modeling, we have identified a radio emission component produced directly at the flare acceleration region. This acceleration region radio component has distinctly different (1) spectrum, (2) light curves, (3) spatial location, and, thus, (4) physical parameters from those of the separately identified trapped or precipitating electron components. To derive evolution of physical parameters of the radio sources we apply forward fitting of the radio spectrum time sequence with the gyrosynchrotron source function with five to six free parameters. At the stage when the contribution from the acceleration region dominates the radio spectrum, the X-ray- and radio-derived electron energy spectral indices agree well with each other. During this time the maximum energy of the accelerated electron spectrum displays a monotonic increase with time from {approx}300 keV to {approx}2 MeV over roughly one minute duration indicative of an acceleration process in the form of growth of the power-law tail; the fast electron residence time in the acceleration region is about 2-4 s, which is much longer than the time of flight and so requires a strong diffusion mode there to inhibit free-streaming propagation. The acceleration region has a relatively strong magnetic field, B {approx} 120 G, and a low thermal density, n{sub e} {approx}< 2 Multiplication-Sign 10{sup 9} cm{sup -3}. These acceleration region properties are consistent with a stochastic acceleration mechanism.

79 ASTRONOMY AND ASTROPHYSICS↗

Characterizing skyrmion flow phases with principal component analysis

Principal component analysis (PCA) is a powerful method that can identify patterns in large, complex data sets by constructing low-dimensional order parameters from higher-dimensional feature vectors. There are increasing efforts to use space-and-time-dependent PCA to detect transitions in nonequilibrium systems that are difficult to characterize with equilibrium methods. Here, we demonstrate that feature vectors incorporating the position and velocity information of driven skyrmions moving through random disorder permit PCA to resolve different types of disordered skyrmion motion as a function of driving force and the ratio of the Magnus force to the dissipation. Since the Magnus force creates gyroscopic motion and a finite Hall angle, skyrmions can exhibit a greater range of flow phases than what is observed in overdamped driven systems with quenched disorder. We show that in addition to identifying previously known skyrmion flow phases, PCA detects several additional phases, including different types of channel flow, moving fluids, and partially ordered states. Guided by the PCA analysis, we further characterize the disordered flow phases to elucidate the different microscopic dynamics and show that the changes in the PCA-derived order parameters can be connected to features in bulk transport measures, including the transverse and longitudinal velocity-force curves, differential conductivity, topological defect density, and changes in the skyrmion Hall angle as a function of drive. We discuss how asymmetric feature vectors can be used to improve the resolution of the PCA analysis, and how this technique can be extended to find disordered phases in other nonequilibrium systems with time-dependent dynamics.

36 MATERIALS SCIENCE↗

The Influence of Structural Dynamics in Two-Dimensional Hybrid Organic–Inorganic Perovskites on Their Photoluminescence Efficiency — Neutron Scattering Analysis

Two-dimensional hybrid organic–inorganic perovskites (HOIPs) have emerged as promising materials for light-emitting diode applications. In this study, by using time-of-flight neutron spectroscopy we identified and quantitatively separated the lattice vibrational and molecular rotational dynamics of two perovskites, butylammonium lead iodide (BA)2PbI4 and phenethyl-ammonium lead iodide (PEA) 2 PbI 4 . By examining the corresponding temperature dependence, we found that the lattice vibrations, as evidenced by neutron spectra, are consistent with the lattice dynamics obtained from Raman scattering. We revealed that the rotational dynamics of organic molecules in these materials tend to suppress their photoluminescence quantum yield (PLQY) while the vibrational dynamics did not show predominant correlations with the same. Additionally, we observed photoluminescence emission peak splitting for both systems, which becomes prominent above certain critical temperatures where the suppression of PLQY begins. This study suggests that the rotational motions of polarized molecules may lead to a reduction in exciton binding energy or the breaking of degeneracy in exciton binding energy levels, enhancing non-radiative recombination rates, and consequently reducing photoluminescence yield. These findings offer a deeper understanding of fundamental interactions in 2D HOIPs and could guide the design of more efficient light-emitting materials for advanced technological applications.

Rajeev, Haritha Sindhu [Univ. of Virginia, Charlot↗

Ultrafast Supercontinuum Spectroscopy of Carrier Multiplication and Biexcitonic Effects in Excited States of PbS Quantum Dots

We examine the population dynamics of multiple excitons in PbS quantum dots using spectrally resolved ultrafast supercontinuum transient absorption (SC-TA) measurements. We simultaneously probe the first three excitonic transitions. The transient spectra show the presence of bleaching of absorption for the 1S{sub h}-1S{sub e} transition, as well as transients associated with the 1P{sub h}-1P{sub e} transition. We examine signatures of carrier multiplication (multiple excitons arising from a single absorbed photon) from analysis of the bleaching features in the limit of low absorbed photon numbers (<N{sub abs} {approx} 10{sup -2}) for pump photon energies from two to four times that of the band gap. The efficiency of multiple-exciton generation is discussed both in terms of the ratio between early- to long-time transient absorption signals and of a broadband global fit to the data. Analysis of the population dynamics shows that bleaching associated with biexciton population is red shifted with respect to the single exciton feature, which is in accordance with a positive binding energy for the biexciton.

14 SOLAR ENERGY↗

A deep generative model for deciphering cellular dynamics and in silico drug discovery in complex diseases

Human diseases are characterized by intricate cellular dynamics. Single-cell transcriptomics provides critical insights, yet a persistent gap remains in computational tools for detailed disease progression analysis and targeted in silico drug interventions. Here we introduce UNAGI, a deep generative neural network tailored to analyse time-series single-cell transcriptomic data. This tool captures the complex cellular dynamics underlying disease progression, enhancing drug perturbation modelling and screening. When applied to a dataset from patients with idiopathic pulmonary fibrosis, UNAGI learns disease-informed cell embeddings that sharpen our understanding of disease progression, leading to the identification of potential therapeutic drug candidates. Validation using proteomics reveals the accuracy of UNAGI’s cellular dynamics analysis, and the use of the fibrotic cocktail-treated human precision-cut lung slices confirms UNAGI’s predictions that nifedipine, an antihypertensive drug, may have anti-fibrotic effects on human tissues. UNAGI’s versatility extends to other diseases, including COVID, demonstrating adaptability and confirming its broader applicability in decoding complex cellular dynamics beyond idiopathic pulmonary fibrosis, amplifying its use in the quest for therapeutic solutions across diverse pathological landscapes.

Neural Network↗

Nuclear Power Plant Cyber Security Discrete Dynamic Event Tree Analysis (LDRD 17-0958) FY17 Report

Instrumentation and control of nuclear power is transforming from analog to modern digital assets. These control systems perform key safety and security functions. This transformation is occurring in new plant designs as well as in the existing fleet of plants as the operation of those plants is extended to 60 years. This transformation introduces new and unknown issues involving both digital asset induced safety issues and security issues. Traditional nuclear power risk assessment tools and cyber security assessment methods have not been modified or developed to address the unique nature of cyber failure modes and of cyber security threat vulnerabilities. iii This Lab-Directed Research and Development project has developed a dynamic cyber-risk in- formed tool to facilitate the analysis of unique cyber failure modes and the time sequencing of cyber faults, both malicious and non-malicious, and impose those cyber exploits and cyber faults onto a nuclear power plant accident sequence simulator code to assess how cyber exploits and cyber faults could interact with a plants digital instrumentation and control (DI&C) system and defeat or circumvent a plants cyber security controls. This was achieved by coupling an existing Sandia National Laboratories nuclear accident dynamic simulator code with a cyber emulytics code to demonstrate real-time simulation of cyber exploits and their impact on automatic DI&C responses. Studying such potential time-sequenced cyber-attacks and their risks (i.e., the associated impact and the associated degree of difficulty to achieve the attack vector) on accident management establishes a technical risk informed framework for developing effective cyber security controls for nuclear power.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Self‐Trapped and Free Exciton Dynamics in Vacuum‐Deposited Cesium Copper Iodide Thin Films

Abstract Highly photoluminescent, lead‐free perovskites are of interest for displays and solid‐state light‐emitting devices. In this report, streak camera‐based time‐resolved emission and transient absorption spanning visible to deep‐ultraviolet (UV) wavelengths are utilized to study self‐trapped and free exciton dynamics in vacuum‐deposited cesium copper halide thin films of CsCu 2 I 3 and Cs 3 Cu 2 I 5 . Self‐trapped exciton emission of CsCu 2 I 3 exhibits more noticeable changes with time in the peak position and width than Cs 3 Cu 2 I 5 . UV‐to‐blue emission is detectable for both compositions, where free exciton emission is distinct for CsCu 2 I 3 . Transient absorption shows loss of ground‐state bleach signals at early time delays for both, and the bleach signal shifts toward higher energy as time delay increases, likely due to strains induced by the newly created self‐trapped excitons. Global analysis performed on the transient absorption results yields time constants in these materials that build an overall dynamic scheme. This work aids in building a complete picture regarding light emission in these promising materials.

36 MATERIALS SCIENCE↗

Enabling Seamless Transitions from Experimental to Production HPC for Interactive Workflows

The evolving landscape of scientific computing requires seamless transitions from experimental to production HPC environments for interactive workflows. This paper presents a structured transition pathway developed at OLCF that bridges the gap between development testbeds and production systems. We address both technological and policy challenges, introducing frameworks for data streaming architectures, secure service interfaces, and adaptive resource scheduling for time-sensitive workloads and improved HPC interactivity. Our approach transforms traditional batch-oriented HPC into a more dynamic ecosystem capable of supporting modern scientific workflows that require near real-time data analysis, experimental steering, and cross-facility integration.

Etz, Brian [ORNL] (ORCID:0000000208554863)↗

Asynchronous GPU-based DEM solver embedded in commercial CFD software with polyhedral mesh support

A novel graphical processing unit-based discrete element method solver is introduced to improve stability, performance, and provide seamless integration into commercial or open-source computational fluid dynamics software. A key innovation is eliminating a need for network communication between solvers, which was previously required for cross-platform coupling. This is accomplished by a direct coupling method that employs dynamic-linked libraries. Furthermore, the solver optimizes memory usage by streamlining the particle-cell search algorithm by eliminating the cells' searching grid. This ensures the solver is compatible with a wide range of mesh types, providing high geometric flexibility. The approach simplifies the simulation process by directly incorporating computational fluid dynamics mesh information into the discrete element method solver. The performance analysis indicates about sixteen times boost in computational speed compared to benchmark central processing unit-based solvers. Finally, the solver's compatibility with polyhedral meshes, a vital advantage for complex geometries, is tested against a referenced study regarding the simulation of an immersed-tube fluidized bed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Geometrical-Based Generative Adversarial Network to Enhance Digital Rock Image Quality

X-ray microcomputed tomography (micro-CT) is a common tool for the study of porous media structures and properties. High-quality micro-CT data are required to accurately capture pore structures. Acquiring high-quality micro-CT data, however, is not always possible, owing to application limitations and experimental constraints. Therefore, we propose a geometrical-based generative adversarial network (GAN) to rapidly restore noisy micro-CT images to their clean counterparts. The training data and related ground-truth (GT) data are scanned for 7 min and 9.5 h, respectively. To evaluate the performance of the geometrical-based GAN, a 6003 voxel image that has never been used for training is reconstructed and compared with the corresponding GT image. Histogram matching and linear normalization are implemented to adjust the histogram of the reconstructed image to that of the GT image. A watershed-based segmentation method is then applied to delineate pore and solid phases. Lastly, we measure the Minkowski functionals and petrophysical properties, including absolute permeability, pore size distribution, drainage capillary pressure-saturation curve, and imbibition relative permeability, to estimate the physical accuracy of the denoised image. The results show that the proposed geometrical-based GAN can accurately restore noisy micro-CT data. By reducing the scanning time from 9.5 h to 7 min, the expenditure of collecting micro-CT can be decreased significantly. This is particularly important for applications where time-lapse images of a dynamic process are required, high-throughput imaging is necessary for real-time data analysis, or where the quantification of large sample volumes is required.

58 GEOSCIENCES↗