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At least 1,495 records · Page 83

A real-time machine learning-based disruption predictor in DIII-D

A disruption prediction algorithm, named DPRF (Disruption Prediction using Random Forests), has run in real-time in the DIII-D plasma control system (PCS) over more than 900 discharges. DPRF naturally provides a probability mapping associated to its predictions, i.e. the disruptivity signal, now incorporated in the DIII-D PCS. Here, we report on disruption prediction accomplishments in terms of shot-by-shot performances, by simulating alarms on each discharge as in the PCS framework. Due to the optimised performance metric chosen to evaluate DPRF, we find that almost all disruptive discharges are detected in average with few hundred of milliseconds of warning time, but this comes at a high cost of false alarms produced. Performances are not satisfying ITER requirements, where the success rate has to be higher than 95%, but this is not completely unexpected. DPRF is trained on many years of major disruptions occurring during the flattop phase of the plasma current on DIII-D, but without any differentiation by cause. Furthermore, we find that DPRF is affected by a relatively high fraction of false alarms occurring during the first 500 milliseconds from the flattop onset. This subtle effect, more evident on the discharges where DPRF ran in real-time, can be marginalized by taking specific precautions on the validity range of the predictions, and performances do improve. Even if presently burdened by some limitations, DPRF provides an incredible and novel advantage. Thanks to the feature contribution analysis (e.g., the identification of which signals contributed to triggering an alarm), it is possible to interpret and explain DPRF predictions. It is the first time that such interpretability features is exploited by a disruption predictor: by uncovering the disruption events' causes, a better understanding of disruption dynamics is achieved, and a clear path toward the design of disruption avoidance strategies can be provided.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

GPU-Based Static Data-Flow Analysis for Fast and Scalable Android App Vetting

Many popular vetting tools for Android applications use static code analysis techniques. In particular, Interprocedural Data-Flow Graph (IDFG) construction is the computation at the core of Android static data-flow analysis and consumes most of the analysis time. Many analysis tools use a worklist algorithm, an iterative fixed-point approach, to construct the IDFG. In this paper, we observe that a straightforward GPU parallelization of the worklist algorithm leads to significant underutilization of the GPU resources. We identify four performance bottlenecks, namely, frequent dynamic memory allocations, high branch divergence, workload imbalance, and irregular memory access patterns. Accordingly, we propose GDroid, a GPU-based worklist algorithm implementation with multiple fine-grained optimizations tailored to common characteristics of Android applications. The optimizations considered are: matrix-based data structure, memory access-based node grouping, and worklist merging. Our experimental evaluation, performed on 1000 Android applications, shows that the proposed optimizations are beneficial to performance, and GDroid can achieve up to 128X speedups against a plain GPU implementation.

Android security↗

Characterizing acid diffusion lengths in chemically amplified resists from measurements of deprotection kinetics

The acid-catalyzed deprotection of glassy poly(4-hydroxystyrene-co-tertbutyl acrylate) films was studied with infrared absorbance spectroscopy and stochastic simulations. Experimental data were interpreted with a simple description of subdiffusive acid transport coupled to second-order acid loss. This model predicts key attributes of observed deprotection rates, such as fast reaction at short times, slow reaction at long times, and a nonlinear dependence on acid loading. Fickian diffusion is approached by increasing the post-exposure bake temperature or adding plasticizing agents to the polymer resin. These findings demonstrate that acid mobility and overall deprotection kinetics are coupled to glassy matrix dynamics. To complement the analysis of bulk kinetics, acid diffusion lengths were calculated from the anomalous transport model and compared with nanopattern line widths. The consistent scaling between experiments and simulations suggests that the anomalous diffusion model could be further developed into a predictive lithography tool.

Patil, Abhijit A.↗

Damaris: Addressing performance variability in data management for post-petascale simulations

With exascale computing on the horizon, reducing performance variability in data management tasks (storage, visualization, analysis, etc.) is becoming a key challenge in sustaining high performance. Here, this variability significantly impacts the overall application performance at scale and its predictability over time. In this article, we present Damaris, a system that leverages dedicated cores in multicore nodes to offload data management tasks, including I/O, data compression, scheduling of data movements, in situ analysis, and visualization. We evaluate Damaris with the CM1 atmospheric simulation and the Nek5000 computational fluid dynamic simulation on four platforms, including NICS’s Kraken and NCSA’s Blue Waters. Our results show that (1) Damaris fully hides the I/O variability as well as all I/O-related costs, thus making simulation performance predictable; (2) it increases the sustained write throughput by a factor of up to 15 compared with standard I/O approaches; (3) it allows almost perfect scalability of the simulation up to over 9,000 cores, as opposed to state-of-the-art approaches that fail to scale; and (4) it enables a seamless connection to the VisIt visualization software to perform in situ analysis and visualization in a way that impacts neither the performance of the simulation nor its variability. In addition, we extended our implementation of Damaris to also support the use of dedicated nodes and conducted a thorough comparison of the two approaches—dedicated cores and dedicated nodes—for I/O tasks with the aforementioned applications.

97 MATHEMATICS AND COMPUTING↗

Load Model Data Tool

The LMDT software automates the process of the load composite model data preparation in the format supported by the major power system software vendors (GE and Siemens). Proper representation of the load composite model in power system dynamic analysis is very important. Software tools for power system simulation like GE PSLF and Siemens PSSE already include algorithms for the load composite modeling. However, these tools require that the input information on composite load to be provided in custom formats. Preparation of this data is time consuming and requires multiple manual operations. The LMDT software enables to automate this process. Software is designed to generate composite load model data. It uses the default load composition data, motor information, and bus information as an input. Software processes the input information and produces load composition model. Generated model can be stored in .dyd format supported by GE PSLF package or .dyr format supported by Siemens PSSE package.

Etingov, Pavel↗

Probing C60 Fullerenes from within Using Free Electron Lasers

Fullerenes, such as C60, are ideal systems to investigate energy redistribution following substantial excitation. Ultra-short and ultra-intense free electron lasers (FELs) have allowed molecular research in a new photon energy regime. FELs have allowed the study of the response of fullerenes to X-rays, which includes femtosecond multi-photon processes, as well as time-resolved ionization and fragmentation dynamics. This perspective: (1) provides a general introduction relevant to C60 research using photon sources, (2) reports on two specific X-ray FEL-based photoionization investigations of C60, at two different FEL fluences, one static and one time-resolved, and (3) offers a brief analysis and recommendations for future research.

Berrah, Nora (ORCID:0000000332311164)↗

Advanced Interactive 3D Visualization Tool for Customizable Analyses of Tomography Datasets in Material Science

Current methods for visualizing and analyzing 3D tomography datasets in materials science often lack the interactivity and depth required for detailed structural insights. This limitation restricts a researchers' ability to accurately interpret complex data, which is critical for advancing material innovations and understanding structural properties. To address this issue, we have developed a novel, web-based interactive 3D visualization and analysis tool from the Trame framework that offers customizable features to enhance data interpretability. The tool allows users to adjust parameters such as visible range, slice planes, data rotation, and layering, providing a more detailed and dynamic view of complex structures. Its user-friendly web interface increases the accessibility and ease of use for both novice and experienced researchers, to visualize large volumetric datasets. The tool supports a diverse range of data formats, making it versatile for various research applications. Unique capabilities include real-time data manipulation, automated feature detection, context-sensitive feedback, and real-time volume calculations and distributions per sliced region or layer, alongside the ability to quickly generate high-quality screenshots and videos for presentations and reports. These advancements offer a comprehensive solution for enhanced 3D data exploration, significantly improving the analysis process and communication of results in materials science.

36 - MATERIALS SCIENCE↗

SU-D-207A-02: Possible Characterization of the Brain Tumor Vascular Environment by a Novel Strategy of Quantitative Analysis in Dynamic Contrast Enhanced MR Imaging: A Combination of Both Patlak and Logan Analyses

Purpose: The majority of quantitative analyses involving dynamic contrast enhanced (DCE) MRI have been performed to obtain kinetic parameters such as Ktrans and ve. Such analyses are generally performed assuming a “reversible” tissue compartment, where the tracer is assumed to be rapidly equilibrated between the plasma and tissue compartments. However, some tumor vascular environments may be more suited for a “non-reversible” tissue compartment, where, as with FDG PET imaging, the tracer is continuously deposited into the tissue compartment (or the return back to the plasma compartment is very slow in the imaging time scale). Therefore, Patlak and Logan analyses, which represent tools for the “non-reversible” and “reversible” modeling, respectively, were performed to better characterize the brain tumor vascular environment. Methods: A voxel-by-voxel analysis was performed to generate both Patlak and Logan plots in two brain tumor patients, one with grade III astrocytoma and the other with grade IV astrocytoma or glioblastoma. The slopes of plots and the r-square were then obtained by linear fitting and compared for each voxel. Results: The 2-dimensional scatter plots of Logan (Y-axis) vs. Patlak slopes (X-axis) clearly showed increased Logan slopes for glioblastoma (Figure 3A). The scatter plots of goodness-of-fit (Figure 3B) also suggested glioblastoma, relative to grade III astrocytoma, might consist of more voxels that are kinetically Logan-like (i.e. rapidly equilibrated extravascular space and active vascular environment). Therefore, the enhanced Logan-like behavior (and the Logan slope) in glioblastoma may imply an increased fraction of active vascular environment, while the enhanced Patlak-like behavior implies the vascular environment permitting a relatively slower washout of the tracer. Conclusion: Although further verification is required, the combination of Patlak and Logan analyses in DCE MRI may be useful in characterizing the tumor vascular environment, and thus, may have implications in tumor grading and monitoring response to anti-vascular therapy.

60 APPLIED LIFE SCIENCES↗

Stochastic averaging and sensitivity analysis for two scale reaction networks

In the presence of multiscale dynamics in a reaction network, direct simulation methods become inefficient as they can only advance the system on the smallest scale. This work presents stochastic averaging techniques to accelerate computations for obtaining estimates of expected values and sensitivities with respect to the steady state distribution. A two-time-scale formulation is used to establish bounds on the bias induced by the averaging method. Further, this formulation provides a framework to create an accelerated “averaged” version of most single-scale sensitivity estimation methods. In particular, we propose the use of a centered ergodic likelihood ratio method for steady state estimation and show how one can adapt it to accelerated simulations of multiscale systems. Lastly, we develop an adaptive “batch-means” stopping rule for determining when to terminate the micro-equilibration process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Video-rate optical dosimetry and dynamic visualization of IMRT and VMAT treatment plans in water using Cherenkov radiation

Purpose: A novel technique for optical dosimetry of dynamic intensity-modulated radiation therapy (IMRT) and volumetric-modulated arc therapy (VMAT) plans was investigated for the first time by capturing images of the induced Cherenkov radiation in water. Methods: A high-sensitivity, intensified CCD camera (ICCD) was configured to acquire a two-dimensional (2D) projection image of the Cherenkov radiation induced by IMRT and VMAT plans, based on the Task Group 119 (TG-119) C-Shape geometry. Plans were generated using the Varian Eclipse treatment planning system (TPS) and delivered using 6 MV x-rays from a Varian TrueBeam Linear Accelerator (Linac) incident on a water tank doped with the fluorophore quinine sulfate. The ICCD acquisition was gated to the Linac target trigger pulse to reduce background light artifacts, read out for a single radiation pulse, and binned to a resolution of 512 × 512 pixels. The resulting videos were analyzed temporally for various regions of interest (ROI) covering the planning target volume (PTV) and organ at risk (OAR), and summed to obtain an overall light intensity distribution, which was compared to the expected dose distribution from the TPS using a gamma-index analysis. Results: The chosen camera settings resulted in 23.5 frames per second dosimetry videos. Temporal intensity plots of the PTV and OAR ROIs confirmed the preferential delivery of dose to the PTV versus the OAR, and the gamma analysis yielded 95.9% and 96.2% agreement between the experimentally captured Cherenkov light distribution and expected TPS dose distribution based upon a 3%/3 mm dose difference and distance-to-agreement criterion for the IMRT and VMAT plans, respectively. Conclusions: The results from this initial study demonstrate the first documented use of Cherenkov radiation for video-rate optical dosimetry of dynamic IMRT and VMAT treatment plans. The proposed modality has several potential advantages over alternative methods including the real-time nature of the acquisition, and upon future refinement may prove to be a robust and novel dosimetry method with both research and clinical applications.

61 RADIATION PROTECTION AND DOSIMETRY↗

Conformational sampling enhancement of replica exchange molecular dynamics simulations using swarm particle intelligence

In this paper, we present a new method based on swarm particle social intelligence for use in replica exchange molecular dynamics simulations. In this method, the replicas (representing the different system configurations) are allowed communicating with each other through the individual and social knowledge, in additional to considering them as a collection of real particles interacting through the Newtonian forces. The new method is based on the modification of the equations of motion in such way that the replicas are driven towards the global energy minimum. The method was tested for the Lennard-Jones clusters of N = 4, 5, and 6 atoms. Our results showed that the new method is more efficient than the conventional replica exchange method under the same practical conditions. In particular, the new method performed better on optimizing the distribution of the replicas among the thermostats with time and, in addition, ergodic convergence is observed to be faster. We also introduce a weighted histogram analysis method allowing analyzing the data from simulations by combining data from all of the replicas and rigorously removing the inserted bias.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of an Integrated Raman and Turbidity Fiber Optic Sensor for the In-Situ Analysis of High Level Nuclear Waste

Stored nuclear waste must be retrieved from storage, treated, separated into low- and high-level waste streams, and finally put into a disposal form that effectively encapsulates the waste and isolates it from the environment for a long period of time. Before waste retrieval can be done, waste composition needs to be characterized so that proper safety precautions can be implemented during the retrieval process. In addition, there is a need for active monitoring of the dynamic chemistry of the waste during storage since the waste composition can become highly corrosive. This work describes the development of a novel, integrated fiber optic Raman and light scattering probe for in situ use in nuclear waste solutions. The dual Raman and turbidity sensor provides simultaneous chemical identification of nuclear waste as well as information concerning the suspended particles in the waste using a common laser excitation source.

Raman, tank waste,, quatitative analysis, turbidit↗

A dynamic 2D Borehole Thermal Energy Storage (BTES) model for enhanced computational efficiency

Progressing toward a future increasingly reliant on renewable energy sources, the development of effective, durable energy storage solutions becomes essential to balance supply and demand fluctuations. Borehole Thermal Energy Storage (BTES) is a long-duration thermal energy storage technology that captures excess heat generated from renewable energy sources and stores it underground for later use, enabling the efficient utilization of sustainable energy. This approach is particularly valuable in district energy networks when integrated with Ground Source Heat Pumps (GSHP) to provide stable heating and cooling. However, traditional three-dimensional (3D) numerical models of BTES systems demand extensive computational resources, limiting their practicality for real-time and large-scale applications. This study introduces a novel two-dimensional (2D) modeling approach that reduces computational costs while maintaining high accuracy. By employing a radial ring-based discretization method, the model simulates heat injection, retention, and retrieval dynamics over seasonal cycles. A new thermal-mass weighted-average temperature parameter is introduced to evaluate the performance of BTES systems. Model validation against FEFLOW simulations demonstrates a 17-fold improvement in computational speed compared to traditional Computational Fluid Dynamics (CFD) models while achieving a mean absolute percentage error (MAPE) of 2 % during charging and 4 % during discharging. Additionally, a trade-off analysis between computational efficiency and accuracy is conducted, ensuring the model's applicability for real-world scenarios. The findings of this research contribute to the development of computationally efficient BTES models, facilitating better optimization, control, and integration into renewable energy systems. This work provides a foundation for further studies in techno-economic analysis, multi-year performance evaluation, and real-time operational strategies for BTES applications, supporting a more sustainable energy future.

2D modeling↗

Relationships between radiation, clouds, and convection during DYNAMO

In this paper, the relationships between radiation, clouds, and convection on an intraseasonal time scale are examined with data taken during the Dynamics of the Madden-Julian Oscillation (MJO) field campaign. Specifically, column-net, as well as vertical profiles of radiative heating rates, computed over Gan Island in the central Indian Ocean (IO) are used along with an objective analysis of large-scale fields to examine three MJO events that occurred during the 3 month period (October to December 2011) over this region. Longwave (LW) and shortwave radiative heating rates exhibit tilted structures, reflecting radiative effects associated with the prevalence of shallow cumulus during the dry, suppressed MJO phase followed by increasing deep convection leading into the active phase. As the convection builds going into the MJO active phase, there are increasingly top-heavy anomalous radiative heating rates while the column-net radiative cooling rate Q r progressively decreases. Temporal fluctuations in the cloud radiative forcing, being quite sensitive to changes in high cloudiness, are dominated by LW effects with an intraseasonal variation of ~0.4–0.6 K/d. While both the water vapor and cloud fields are inextricably linked, it appears that the tilted radiative structures are more related to water vapor effects. The intraseasonal variation of column-net radiative heating Q r enhances the convective signal in the mean by ~20% with a minimum in this enhancement ~10 days prior to peak MJO rainfall and maximum ~7 days after. Finally, this suggests that as MJO convective envelope weakens over the central IO, cloud-radiative feedbacks help maintain the mature MJO as it moves eastward.

54 ENVIRONMENTAL SCIENCES↗

Instantaneous Frequency and Damping from Transient Ring-Down Data

Broadband impact excitation in structural dynamics is a common technique used to detect and characterize nonlinearities in mechanical systems since it excites many frequencies of a structure at once and can be applied with a variety of boundary conditions. Non-stationary time signals from transient ring-down measurements require time-frequency analysis tools to observe variations in frequency and energy dissipation as the response evolves. This work uses the short-time Fourier transform to estimate the instantaneous frequency and damping ratio from either measured or simulated transient ring-down data. By combining the discrete Fourier transform with an expanding or contracting window function that moves along the time axis, the resulting spectrum is used to estimate the instantaneous frequencies, damping and complex Fourier coefficients. This method is demonstrated on a multi-degree-of-freedom beam with a cubic spring attachment, and investigates the amplitudefrequency dependence in connection to the undamped nonlinear normal modes. A second example shows the results from experiment ring-down response on a beam with a lap joint, and reveals how the system behaves as energy dissipates.

42 ENGINEERING↗

Thermal stability and thermal expansion studies of cubic fluorite-type MgF{sub 2} up to 135 GPa

Highlights: • The thermal expansion of MgF{sub 2} with a fluorite-type structure has been investigated. • The quasi-harmonic Debye model is applied to take into account the thermal effect. • Particular attention is paid to the prediction of thermal expansion for the first time. - Abstract: The thermal expansion of MgF{sub 2} with a fluorite structure has been investigated at high pressures using plane-wave pseudopotential scheme within the local density approximation correction in the frame of density functional theory based on the analysis of thermal stability using classical molecular dynamics simulations up to 6500 K. To investigate the thermodynamic properties like as the P–V–T equation of state and volumetric thermal expansion coefficient α{sub V} of cubic fluorite-type MgF{sub 2} at extended pressure and temperature ranges, we apply the quasi-harmonic Debye model in which the phononic effects are considered. The P–V relationship and α{sub V} dependence of the pressure up to 135 GPa at different temperatures, and the V–T relationship and α{sub V} dependence of the temperature up to the melting temperature 1500 K at different pressures have been obtained.

36 MATERIALS SCIENCE↗

Local Environment and Interactions of Liquid and Solid Interfaces Revealed by Spectral Line Shape of Surface Selective Nonlinear Vibrational Probe

Vibrational spectral lineshape contains important detailed information of molecular vibration and reports its specific interactions and couplings to its local environment. In this work, recently developed sub-1 cm-1 high-resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS) was used to measure the -C≡N stretch vibration in the 4-n-octyl-4’-cyanobiphenyl (8CB) Langmuir or Langmuir-Blodgett (LB) monolayer as a unique vibrational probe, and the spectral lineshape analysis revealed the local environment and interactions at the air/water, air/glass, air/calcium fluoride and air/-quartz interfaces for the first time. The 8CB Langmuir or LB film is uniform and the vibrational spectral lineshape of its -C≡N group has been well characterized, making it a good choice as the surface vibrational probe. Lineshape analysis of the 8CB -C≡N stretch SFG vibrational spectra suggests the coherent vibrational dynamics and the structural and dynamic inhomogeneity of the -C≡N group at each interface are uniquely different. In addition, it is also found that there are significantly different roles for water molecules in the LB films on different substrate surfaces. These results demonstrated the novel capabilities of the surface nonlinear spectroscopy in characterization and in understanding the specific structures and chemical interactions at the liquid and solid interfaces in general.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum Efficiency of Charge Transfer Competing against Nonexponential Processes: The Case of Electron Transfer from CdS Nanorods to Hydrogenase

Photoexcited charge transfer from semiconductor nanocrystals to charge acceptors is a key step for photon energy conversion in semiconductor nanocrystal-based light-harvesting systems. Charge transfer competes against relaxation processes within the nanocrystals, and this competition determines the quantum efficiency of charge transfer. The quantum efficiency is a critical design element in photochemistry, but in nanocrystal-acceptor systems its extraction from experimental data is complicated by sample heterogeneity and intrinsically nonexponential excited-state decay pathways. In this manuscript, we systematically explore these complexities using TA spectroscopy over a broad range of timescales to probe electron transfer from CdS nanorods to the redox enzyme hydrogenase. To analyze the experimental data, we build a model that quantifies the quantum efficiency of charge transfer in the presence of competing, potentially nonexponential, relaxation processes. Our approach can be applied to calculate the efficiency of charge or energy transfer in any donor-acceptor system that exhibits nonexponential donor decay and any ensemble distribution in the number of acceptors, provided that donor relaxation and charge transfer can be described as independent, parallel decay pathways. We apply this analysis to our experimental system and unveil the connections between particle morphology and quantum efficiency. Our model predicts a finite quantum efficiency even when the mean recombination time diverges, as it does in CdS nanostructures with spatially separated electron-hole pairs that recombine with power-law dynamics. We contrast our approach to the widely used expressions for the quantum efficiency based on average lifetimes, which for our system overestimate the quantum efficiency. Furthermore, the approach developed here is straightforward to implement and should be applicable to a wide range of systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗