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At least 55 records · Page 3

New Nonreactive Force Field for Accurate Molecular Dynamics Simulations of TATB at Extreme Conditions

Insensitive high explosives based on TATB (1,3,5-triamino-2,4,6-trinitrobenzene) are needed in applications when safety is of paramount importance, but the basic material properties that give rise to its insensitivity are not fully understood. Molecular dynamics modeling using empirical force fields (FFs) has been the main route to characterize many complicated dynamical properties of TATB single crystal, but these FFs have not been comprehensively tested at extreme conditions typical of detonation. We collect a benchmark data set of (quasi)static TATB physical properties as determined by experiments and electronic structure calculations and apply this data set to validate four existing TATB FFs along with a new TATB FF that we develop here and denote as the CEA-LLNL-Missouri (CLM) FF. Benchmark data include vibrational spectra, the TATB crystal temperature–pressure–volume equation of state and lattice parameters, properties of TATB crystal polymorphs and transitions to the gaseous and liquid states, dimer energy landscapes, the pressure-dependent elastic tensor, and the energy landscape for inelastic deformation via sliding of TATB crystal layers. As a general assessment, we find that the two existing nonreactive FFs are more accurate in describing TATB’s physical properties compared to the two variants of the ReaxFF reactive FF considered. The new CLM FF is found to consistently yield similar or better agreement with experiments and electronic structure theory than any of the existing FF models, and it presents a distinct improvement in accurately modeling TATB elasticity and equation of state. So this work is expected to help improve the accuracy of FF-based modeling of complicated dynamic responses that ultimately govern the safety and performance characteristics of this material.

36 MATERIALS SCIENCE↗

Behavior of Hydrogarnet‐Type Defects in Hydrous Stishovite at Various Temperatures and Pressures

Abstract Dense polymorphs of silica have been demonstrated experimentally to incorporate from 1.5 wt% to as much as 11.6 wt% H 2 O as OH groups, with implications for the hydrogen budgets of Earth and other planets. This OH is thought to enter the SiO 2 structure via a charge‐balanced substitution in which silicon vacancies (V Si ) are compensated by protonating four of the surrounding six oxygen atoms, often referred to as a hydrogarnet‐type defect. There are many possible configurations for this defect structure in dense silica, but the nature of these configurations and whether they can be distinguished experimentally is unknown. We present here density functional theory calculations that systematically assess the possible configurations of a hydrogarnet‐type defect in stishovite (rutile‐type SiO 2 ), with direct comparisons to experimental vibrational spectroscopy data. We predict that stishovite synthesized at 450 K and 10 GPa quenched to room temperature is dominated by a single defect type with tetrahedral geometry. This leads to OH stretching modes (2,500–3,000 cm −1 ) and SiOH bending modes (∼1,400–1,450 cm −1 ) largely consistent with experimentally observed modes. One remaining issue is that our calculations produce results compatible with experimental data on H to D exchange, but do not explain why a considerable fraction of the 1,420 cm −1 mode shifts by only 40 cm −1 in deuterated samples. At elevated pressures and temperatures, we find that a second square planar defect configuration also becomes favorable, leading to modes that should allow differentiation from the tetrahedral configuration.

Geochemistry & Geophysics↗

Optical Vibrational Spectroscopic Investigation of Natural and Synthetic Analogs of Uranyl Oxyhydroxyhydrate Minerals

Uranyl oxy-hydroxy-hydrate minerals are common alteration products of uraninite (UO2+x) which is chemically and structurally analogous to uranium dioxide nuclear fuel. Therefore, structural and spectroscopic investigations of these alteration minerals and their analogous anthropogenic counterparts can provide insight into the environmental behavior of nuclear fuel cycle materials. Previously, we compiled available vibrational spectroscopic data for uranyl minerals in the Compendium of Uranium Raman and Infrared Experimental Spectra (CURIES) and found that only 37% of known uranyl oxy-hydroxy-hydrate minerals had spectra readily available in the literature and existing databases for inclusion therein. Furthermore, no available infrared spectra for this mineral group were included in CURIES. To expand our understanding of the spectroscopic features of uranyl oxy-hydroxy-hydrates and the structural origins thereof, we collected, and now include in CURIES, Raman and infrared spectra for an additional 12 uranyl hydroxide phases. To better understand the impact of structural and compositional variations of these phases on their spectroscopic features, we compare Raman spectra of different anion sheet topological groups and of analogous phases hosting different counter cations. We identify spectroscopic variations related to differences in equatorial bonding and structural changes as a result of cation substitution. We also prepare a uranyl hydroxide phase via hydrolysis of uranyl fluoride (UO2F2) as an analog of hydrolysis reactions that occur in nuclear fuel cycle materials; and we find that the alteration product of UO2F2, despite chemical and structural similarities to uranyl oxy-hydroxy-hydrate minerals, is readily distinguishable from related mineral phases using Raman spectroscopy. In this work, we provide new insights into the structural origins of spectroscopic features in uranyl oxy-hydroxy-hydrate minerals, improve the average Raman spectrum for this group of minerals, and thereby improve capabilities for identifying these mineral species and related anthropogenic phases using Raman spectroscopy.

Barth, Brodie [ORNL] (ORCID:0000000256142601)↗

Theoretical Treatment of the Coriolis Effect Using Hyperspherical Coordinates, with Application to the Ro-Vibrational Spectrum of Ozone

Here, several alternative methods for the description of the interaction between rotation and vibration are compared and contrasted using hyperspherical coordinates for a triatomic molecule. These methods differ by the choice of the z -axis and by the assumption of a prolate or oblate rotor shape of the molecule. For each case, a block-structure of the rotational–vibrational Hamiltonian matrix is derived and analyzed, and the advantages and disadvantages of each method are made explicit. This theory is then employed to compute ro-vibrational spectra of singly substituted ozone; roughly, 600 vibrational states of 16 O 18 O 16 O and 16 O 16 O 18 O isomers combined, with rotational excitations up to J = 5 and both inversion parities (21600 coupled ro-vibrational states in total). Splittings between the states of different parities, so-called K -doublings, are calculated and analyzed. The roles of the asymmetric-top rotor term and the Coriolis coupling term are determined individually, and it is found that they both affect these splittings, but in the opposite directions. Thus, the two effects partially cancel out, and the residual splittings are relatively small. Energies of the ro-vibrational states reported in this work for 16 O 18 O 16 O and 16 O 16 O 18 O are in excellent agreement with literature (available for low-vibrational excitation). New data obtained here for the highly excited vibrational states enable the first systematic study of the Coriolis effect in symmetric and asymmetric isotopomers of ozone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Classification and regression models of audio and vibration signals for machine state monitoring in precision machining systems

Here we present a data-driven method for monitoring machine status in manufacturing processes. Audio and vibration data from precision machining are used for inference in two operating scenarios: (a) variable machine health states (anomaly detection); and (b) settings of machine operation (state estimation). Audio and vibration signals are first processed through Fast Fourier Transform and Principal Component Analysis to extract transformed and informative features. These features are then used in the training of classification and regression models for machine state monitoring. Specifically, three classifiers (K-nearest neighbors, convolutional neural networks and support vector machines) and two regressors (support vector regression and neural network regression) were explored, in terms of their accuracy in machine state prediction. It is shown that the audio and vibration signals are sufficiently rich in information about the machine that 100% state classification accuracy could be accomplished. Data fusion was also explored, showing overall superior accuracy of data-driven regression models.

42 ENGINEERING↗

A fast multi-fidelity method with uncertainty quantification for complex data correlations: Application to vortex-induced vibrations of marine risers

Here we develop a fast multi-fidelity modeling method for very complex correlations between high- and low-fidelity data by working in modal space to extract the proper correlation function. We apply this method to infer the amplitude of motion of a flexible marine riser in cross-flow, subject to vortex-induced vibrations (VIV). VIV are driven by an absolute instability in the flow, which imposes a frequency (Strouhal) law that requires a matching with the impedance of the structure; this matching is easily achieved because of the rapid parametric variation of the added mass force. As a result, the wavenumber of the riser spatial response is within narrow bands of uncertainty. Hence, an error in wavenumber prediction can cause significant phase-related errors in the shape of the amplitude of response along the riser, rendering correlation between low- and high-fidelity data very complex. Working in modal space as outlined herein, dense data from low-fidelity data, provided by the semi-empirical computer code VIVA, can correlate in modal space with few high-fidelity data, obtained from experiments or fully-resolved CFD simulations, to correct both phase and amplitude and provide predictions that agree very well overall with the correct shape of the amplitude response. We also quantify the uncertainty in the prediction using Bayesian modeling and exploit this uncertainty to formulate an active learning strategy for the best possible location of the sensors providing the high fidelity measurements.

42 ENGINEERING↗

Gaining Insights in Loading Events for Wind Turbine Drivetrain Prognostics

Wind energy is one of the largest sources of renewable energy in the world. To further reduce the operations and maintenance (O&M) costs of wind farms, it is essential to be able to accurately pinpoint the root causes of different failure modes of interest. An example of such a failure mode that is not yet fully understood is white etching cracks (WEC). This can cause the bearing lifetime to be reduced to 5–10% of its design value. Multiple hypotheses are available in literature concerning its cause. To be able to validate or disprove these hypotheses, it is essential to have historic high-frequency measurement data (e.g., load and vibration levels) available. In time, this will allow linking to the history of the turbine operating data with failure data. This paper discusses the dynamic loading on the turbine during certain events (e.g., emergency stops, run-ups, and during normal operating conditions). By combining the number of specific events that each turbine has seen with the severity of each event, it becomes possible to assess which turbines are most likely to show signs of damage.

49 EE - Wind and Water Power Program - Wind (EE-4W↗

Methods for the Automated Determination of Sustained Maximum Amplitudes in Oscillating Signals

Machine condition monitoring has been proven to reduce machine downtime and increase productivity. The state-of-the-art research uses vibration monitoring for tasks such as maintenance and tool wear prediction. A less explored aspect is how vibration monitoring might be used to monitor equipment sensitive to vibration. In a manufacturing environment, one example of where this might be needed is in monitoring the vibration of optical linear encoders used in high-precision machine tools and coordinate measuring machines. Monitoring the vibration of sensitive equipment presents a unique case for vibration monitoring because an accurate calculation of the maximum sustained vibration is needed, as opposed to extracting trends from the data. To do this, techniques for determining sustained peaks in vibration signals are needed. Here, this work fills this gap by formalizing and testing methods for determining sustained vibration amplitudes. The methods are tested on simulated signals based on experimental data. Results show that processing the signal directly with the novel Expire Timer method produces the smallest amounts of error on average under various test conditions. Additionally, this method can operate in real-time on streaming vibration data.

Industrial Internet of Things↗

Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals

We present GSCDB137, a rigorously curated benchmark library of 137 data sets (8377 entries) covering main-group and transition-metal reaction energies and barrier heights, (intra- and intermolecular) noncovalent interactions, dipole moments, polarizabilities, electric-field response energies, and vibrational frequencies. Legacy data from GMTKN55 and MGCDB84 have been updated to today's best reference values; redundant or low-quality points were removed, and many new, property-focused sets were added. Testing 29 popular density functional approximations (DFAs) confirms the expected Jacob's-ladder hierarchy overall but also reveals notable exceptions: functional performance for frequencies and electric-field properties correlates poorly with that for other ground-state energetics. ωB97M-V and ωB97X-V are the most balanced hybrid meta-GGA and hybrid GGA, respectively; B97M-V and revPBE-D4 lead the meta-GGA and GGA classes. Double hybrids lower mean errors by about 30% versus their hybrid analogues but demand careful frozen-core, basis set, and spin contamination treatment. GSCDB137 offers a comprehensive, openly documented platform for rigorous validation of DFA and universal machine learning potentials, and training of the next generation of exchange-correlation functionals.

Liang, Jiashu [University of California, Berkeley,↗

Analytics-at-scale of Sensor Data for Digital Monitoring in Nuclear Plants: 2nd Annual Report

For economic reasons, the nuclear industry is witnessing premature closure of nuclear power plants, despite excellent safety records. Operations and Maintenance (O&M) activities are some of the largest costs in operating legacy light-water plants. By reducing O&M costs, nuclear energy can become more economically competitive with other energy sources. This can be achieved by leveraging machine-learning and artificial intelligence technologies to develop data-driven algorithms to better diagnose potential faults within the system. Improved accuracy of the models can lead to a reduction in unnecessary maintenance, thus reducing costs associated with parts, labor, and unnecessary planned, forced, or extended outages. To address these challenges, the goal of this project is to perform research and development in the area of digital monitoring, i.e., the application of advanced sensor technologies (particularly wireless sensor technologies) and data science based analytic capabilities, to advance online monitoring and predictive maintenance in nuclear plants and improve plant performance (efficiency gain and economic competitiveness). This report summarizes the fiscal year 2020 research progress encompassing (1) different wireless vibration sensor and data indicators used to assess the health of a plant asset; (2) development of diagnostic models for fault detection; and (3) development of prognostic models for estimating the health of the system up to 7 days ahead.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Raman and Terahertz Spectroscopy of Low-Frequency Chiral Phonons in Amino Acids

Chiral phonons are mirror-symmetric vibrations with nonzero angular momenta that correspond to twisting and rotational motions of multiple atoms. In chiral crystals, these include low-energy terahertz (THz)-range vibrations of the molecular segments involving dozens of atoms with energies sensitive to molecular chirality. Here, we present spectral signatures of chiral phonons in circularly polarized Raman optical activity (ROA) spectra from enantiomers of amino acid crystals. Along with complementary THz circular dichroism (TCD) measurements, our ROA data reveal several vibrational bands in enantiomers of valine, alanine, tyrosine, and proline between 30 and 150 cm –1 (∼1–4.5 THz) that exhibit opposite intensities. Density functional theory calculations confirm their assignment to twisting and shearing molecular motions. The simultaneous registration of chiral phonon modes by ROA and TCD demonstrates the necessity of these complementary techniques to identify complex mirror-asymmetric vibrational modes and offers new insights into their interactions with circularly polarized light.

36 MATERIALS SCIENCE↗

Unsupervised anomaly clustering via offset alignment in multivariate grid sensing data

Modern industries increasingly rely on multi-sensor technologies to acquire complex, high-dimensional data streams, enabling advanced monitoring and control systems. One critical application is online anomaly detection in electrical smart grids, where multivariate and multimodal sensing technologies play a vital role. However, detecting anomalies in such time-series data is challenging due to their inherent temporal dependencies and stochastic behavior. Traditional approaches based on supervised and semi-supervised learning methods depend on labeled datasets, which are often unavailable in real-world scenarios. While unsupervised methods have emerged as promising alternatives, these methods are highly susceptible to noise and outliers commonly present in sensing applications. Furthermore, deep learning-based anomaly detection methods, despite their performance, are often criticized for their black-box nature, limiting their applicability in safety-critical and online environments where interpretability and explainability are paramount. In this work, we propose an unsupervised anomaly clustering method leveraging a cyclic alignment-based offset detection algorithm for multivariate time-series signals. The proposed method is applied to multivariate data collected from vibrational, voltage, and magnetic field sensors deployed in a local grid substation. Our results demonstrate the robustness of the algorithm in accurately clustering various anomalies/events across different sensing modalities. Additionally, we compare the effectiveness of the proposed approach against a simple pattern-based anomaly detection method, which performs well for univariate data but fails to generalize to multivariate and multimodal time-series data.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗

Subtask 1.5 – CO2 Injection Monitoring with an Optimized Scalable, Automated, Semipermanent Seismic Array

The scalable, automated, semipermanent seismic array (SASSA) method is a flexible and relatively cost-effective surface geophysical method for regular time-lapse monitoring of the movement of injected carbon dioxide (CO2) in a reservoir for CO2 enhanced oil recovery (EOR) or geologic CO2 storage operations. It has the advantages of a low-environmental-footprint while monitoring regions of a reservoir from the surface without the need for a regular grid distribution of receivers. Automated data collection is possible. As only time-lapse amplitude changes at the reservoir level due to CO2 movement within the reservoir are monitored, the turnaround time to deliver results from the SASSA method can be short, without the need for long, time-consuming data-processing workflows. As data is collected and processed, incremental information can be provided to the field operator. The Energy & Environmental Research Center (EERC) conducted a SASSA field test from September 2018 to November 2020 in a portion of the Bell Creek Field in Montana, which implemented new CO2 EOR field activities during the study period. Lessons learned from a proof-of-concept study were incorporated to improve the data quality of the SASSA method and demonstrate the viability of the technology. The EERC implemented several enhancements to improve data quality, including 1) an iterative survey design, which allowed placing the receivers in strategic locations where the movement of the CO2 in the reservoir could be tracked with minimum interference by the cultural noise in the study area; 2) the use of powerful seismic sources in the form of surface orbital vibrators, and 3) data acquisition during optimal periods. History-matched reservoir simulation was performed to predict gas saturation and pressure response induced by CO2 injection in the study area. The results were compared with the SASSA-measured responses to CO2 injection as a partial validation technique. A match between the two methods was observed for most of the SASSA points predicted to have intersected a CO2 saturation change. The validated results provide confidence that the SASSA method can be used independently as a CO2 saturation monitoring technique. As data are collected and processed, incremental information can be provided to the field operator. The critical components of the SASSA workflow for a successful application of the method are the following: Iterative survey design with information about CO2 injection activities from the oilfield operator. A detailed CO2 injection plan is the key driver to select the strategic monitoring location of the SASSA sensors. After this information is incorporated in the initial distribution of sources and receivers in the study area, high-resolution satellite images are used to identify ground locations not affected by cultural noise sources, such as power lines, pipelines/flow lines, or roadways. In the next iteration of the survey design, a scouting trip to the study area is needed to understand more details of the noise sources identified in the previous step and the intensity of the field activities that can also generate noise during the monitoring. Integrating the information from the scouting trip into the survey design to select the optimum source and receiver locations is the final step. Noise attenuation. The variety of noise types during seismic monitoring of an oil field is enormous. Tailored noise characterization and processing at a node-by-node level can enhance the performance and sensitivity of the SASSA technique. Future advancements that could improve the efficiency and application of the SASSA technology include: Gaining a better understanding of the noise field produced by the seismic source to aid the choice of receiver location. Surface noise from the source can overwhelm the small signal changes due to CO2 that the SASSA method measures. Improved data-processing workflow to automatically analyze and adapt to dynamic noise conditions associated with industrial settings. This subtask was funded through the EERC–DOE Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE- FE0024233.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Reliability modeling in a predictive maintenance context: A margin-based approach

Current system reliability methods (typically based on fault trees or reliability block diagrams) can effectively propagate reliability data from the asset to the system level in order to identify system critical points. However, employed asset reliability data are an approximated integral representation of the past industrywide operational experience, and they neglect the present asset health status (available, for example, from online monitoring data and diagnostic assessments) and forecasted health projection (when available from prognostic models). Asset health should be informed solely by that specific asset’s current and historical performance data and should not be an approximated integral representation of the past industrywide operational experience (as currently performed by system reliability models through Bayesian updating processes). Sensor data, diagnostic assessments, and prognostic assessments are in fact not considered in plant reliability models used to inform system engineers on the most critical assets. In addition, the propagation of quantitative health data from the asset to the system level is a challenge given the diverse nature and structure of health data elements (e.g., vibration spectra, temperature readings, expected failure time). Ideally, in a predictive maintenance context, system reliability models should support decision making by propagating available health information from the asset to the system level in order to provide a quantitative snapshot of system health and identify the most critical assets. Here, this paper is directly addressing these two goals by proposing a different approach for reliability modeling that relies on asset diagnostic and prognostic assessments, along with monitoring data to measure asset health. The propagation of health data from the asset to the system level is performed through fault tree models not in probability terms, but in terms of margin where margin is the “distance” between the present status and an undesired event (e.g., failure or unacceptable performance). Through a cause-effect lens, while classical reliability models target the effect associated with asset performance, a margin-based approach focuses on the cause of an undesired asset performance (i.e., its health). Hence, thinking of reliability in terms of margins implies decision-making based on causal reasoning. We will show how fault tree models can be solved using a margin language and how this process can effectively assist system engineers to identify the most critical assets.

97 - MATHEMATICS AND COMPUTING↗

Phase-weighted slant stacking for surface wave dispersion measurement

SUMMARY Surface wave retrieval from ambient noise records using seismic interferometry techniques has been widely used for multiscale shear wave velocity (Vs) imaging. One key step during Vs imaging is the generation of dispersion spectra and the extraction of a reliable dispersion curve from the retrieved surface waves. However, the sparse array geometry usually affects the ability for high-frequency (>1 Hz) seismic signals’ acquisition. Dispersion measurements are degraded by array response due to sparse sampling and often present smeared dispersion spectra with sidelobe artefacts. Previous studies usually focus on interferograms’ domain (e.g. cross-correlation function) and attempt to enhance coherent signals before dispersion measurement. We propose an alternative technique to explicitly deblur dispersion spectra through use of a phase-weighted slant-stacking algorithm. Numerical examples demonstrate the strength of the proposed technique to attenuate array responses as well as incoherent noise. Three different field examples prove the flexibility and superiority of the proposed technique: the first data set consists of ambient noise records acquired using a nodal seismometer array; the second data set utilizes distributed acoustic sensing (DAS) and a marine fibre-optic cable to acquire a similar ambient noise data set; the last data set is a vibrator-based active-source surface wave data. The enhanced dispersion measurements provide cleaner and higher-resolution spectra without distortions which will assist both human interpreters as well as ML algorithms in efficiently picking curves for subsequent Vs inversion.

58 GEOSCIENCES↗

FiberFlex: Real-time FPGA-based Intelligent and Distributed Fiber Sensor System for Pedestrian Recognition

In recent years, security monitoring of public places and critical infrastructure has heavily relied on the widespread use of cameras, raising concerns about personal privacy violations. To balance the need for effective security monitoring with the protection of personal privacy, we explore the potential of optical fiber sensors for this application. This article proposes FiberFlex, an intelligent and distributed fiber sensor system. Ultizing Field Programmable Gate Arrays (FPGA) high-level synthesis (HLS) acceleration, FiberFlex offers real-time pedestrian detection by co-designing the entire pipeline of optical signal acquisition, processing, and recognition networks based on the principles of optical fiber sensing. As a promising alternative to traditional camera-based monitoring systems, FiberFlex achieves pedestrian detection by analyzing the vibration patterns caused by pedestrian footsteps, enabling security monitoring while preserving individual privacy. FiberFlex comprises three modules: First , fiber-optic sensing system: A fiber-optic distributed acoustic sensing (DAS) system is built and used to measure the ground vibration waves generated by people walking. Second , algorithms: We first collect the training data by measuring the ground vibration waves, label the data, and use the data to train the neural network models to perform pedestrian recognition. Third , hardware accelerators: We use HLS tools to design hardware modules on FPGA for data collection and pre-processing and integrate them with the downstream neural network accelerators to perform in-line real-time pedestrian detection. The final detection results are sent back from FPGA to the host CPU. We implement our system FiberFlex with the in-house built DAS system and AMD/Xilinx Kintex7 FPGA KC705 board and verify the whole system using the real-world collected data. We conduct recognition tests on five test subjects of varying ages, heights, and weights in a fixed sensing area. Each subject experienced 20 real-time recognition tests using their daily walking habits, and the subjects were given adequate rest between tests. After 100 tests on five test subjects, the overall real-time recognition accuracy exceeded \(88.0\%\) . The whole system uses 55 W of power, 33 W in the optical DAS system and 22 W in the FPGA. Relying on its end-to-end interdisciplinary design, FiberFlex seamlessly combines fiber-optic sensors with FPGA accelerators to enable low-power real-time security monitoring without compromising privacy, making it a valuable addition to the existing security monitoring network. According to FiberFlex, more valuable research can be conducted in the future, such as fall monitoring for the elderly, migration of identification networks between different application scenarios, and improvement of anti-interference performance in more complex environments. In future perception networks, where the “eyes” are not feasible, let’s use fiber optic touch instead.

Distributed↗

Advanced Distributed Optical Fiber Sensor Systems for Pipeline Integrity Monitoring

Distributed fiber optic sensors allow the measurement of structural parameters such as static/dynamic strain, temperature, pressure, and vibrations at thousands of locations along a single fiber cable. Deep neural network (DNN) algorithms were developed for rapid data processing speed and vibration event classification.

Lalam, Nageswara↗