Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease
Abstract not provided
Ma, Chunlong↗
Engineering topics
Wang, Jun
Publications and source records attributed to Wang, Jun.
Nonadiabatic molecular dynamics simulation of C2H22+ in a strong laser field*
We investigate the alignment dependence of the strong laser dissociation dynamics of molecule C 2 H 2 2 + in the frame of real-time and real-space time-dependent density function theory coupled with nonadiabatic quantum molecular dynamics (TDDFT-MD) simulation. This work is based on a recent experiment study “ultrafast electron diffraction imaging of bond breaking in di-ionized acetylene” [Wolter et al , Science 354 , 308–312 (2016)]. Our simulations are in excellent agreement with the experimental data and the analysis confirms that the alignment dependence of the proton dissociation dynamics comes from the electron response of the driving laser pulse. Our results validate the ability of the TDDFT-MD method to reveal the underlying mechanism of experimentally observed and control molecular dissociation dynamics.
Physics↗
The Quantifying Uncertainty and Kinematics of Earthquake Systems (quakes-a) Analytic Center Framework
No abstract provided
Wang, Jun↗
Structural Distortion Induced by Manganese Activation in a Lithium-Rich Layered Cathode
The search for batteries with high energy density has highlighted lithium-rich manganese-based layered oxides due to their exceptionally high capacity. Although it is clear that both cationic and anionic redox are present in the charge compensation mechanism, the microstructural evolution of the Li 2 MnO 3 -like phase during anionic redox and its role in battery performance and structural stability are still not fully understood. Here, we systematically probe microstructural evolution using spatially resolved synchrotron X-ray measurements and reveal an underlying interaction between the Li 2 MnO 3 -like domains and bulk rhombohedral structure. Mn ion activation and a previously unobserved structural distortion are discovered at high voltages, and can be related to structural strain present in the Li 2 MnO 3 -like phase upon substantial lithium ion extraction. Moreover, we elucidate a correlation between this structural distortion and irreversible phase transitions by thermally perturbing delithiated samples. These insights highlight a pathway toward achieving high capacity cathode materials required for future commercial applications.
36 MATERIALS SCIENCE↗
An Integrated Model of Models for Global Flood Alerting
A dramatic increase in frequency of minor to major flooding since 2000 has caused significant damage to infrastructure and economic losses across the world. To mitigate and recover from these losses, actions have been taken to build resilient communities and infrastructures. Situational awareness in near real-time is essential to ensure community resilience and enhance response and recovery efforts. Several hydrologic and hydraulic flood models are available at various spatial and temporal resolutions at regional to global scale. Given the global coverage of two operational flood models - GloFAS (Global Flood Awareness System) and GFMS (Global Flood Monitoring System), the first component of this project first focuses on integrating the outputs from these two models to classify flood severity and send alerts based on potential for impacts similar to the USGS PAGER (used for severity alerting and impact analysis for earthquakes). The second component of the project focuses on using flood outputs derived from earth observation data to validate, update and add additional exposure and impact products to flood alerts. The flood impacts and severity information will be disseminated as alerts and maps through the DisasterAWARE platform, operated by the Pacific Disaster Center (PDC), that provides global multi-hazard alerting and Situational Awareness information to the emergency management community and public. In this presentation, the following objectives will be covered: (i) the effective integration of the flood models, (ii) accuracy of the flood model outputs (flood extent and depth) for specific flood events both in the United States and globally in comparison with each other and earth observation data.
Glasscoe, Margaret↗
Feature‐shared adaptive‐boost deep learning for invasiveness classification of pulmonary subsolid nodules in CT images
Purpose In clinical practice, invasiveness is an important reference indicator for differentiating the malignant degree of subsolid pulmonary nodules. These nodules can be classified as atypical adenomatous hyperplasia (AAH), adenocarcinoma in situ (AIS), minimally invasive adenocarcinoma (MIA), or invasive adenocarcinoma (IAC). The automatic determination of a nodule's invasiveness based on chest CT scans can guide treatment planning. However, it is challenging, owing to the insufficiency of training data and their interclass similarity and intraclass variation. To address these challenges, we propose a two‐stage deep learning strategy for this task: prior‐feature learning followed by adaptive‐boost deep learning. Methods The adaptive‐boost deep learning is proposed to train a strong classifier for invasiveness classification of subsolid nodules in chest CT images, using multiple 3D convolutional neural network (CNN)‐based weak classifiers. Because ensembles of multiple deep 3D CNN models have a huge number of parameters and require large computing resources along with more training and testing time, the prior‐feature learning is proposed to reduce the computations by sharing the CNN layers between all weak classifiers. Using this strategy, all weak classifiers can be integrated into a single network. Results Tenfold cross validation of binary classification was conducted on a total of 1357 nodules, including 765 noninvasive (AAH and AIS) and 592 invasive nodules (MIA and IAC). Ablation experimental results indicated that the proposed binary classifier achieved an accuracy of with an AUC of 81.3 . These results are superior compared to those achieved by three experienced chest imaging specialists who achieved an accuracy of , , and , respectively. About 200 additional nodules were also collected. These nodules covered 50 cases for each category (AAH, AIS, MIA, and IAC, respectively). Both binary and multiple classifications were performed on these data and the results demonstrated that the proposed method definitely achieves better performance than the performance achieved by nonensemble deep learning methods. Conclusions It can be concluded that the proposed adaptive‐boost deep learning can significantly improve the performance of invasiveness classification of pulmonary subsolid nodules in CT images, while the prior‐feature learning can significantly reduce the total size of deep models. The promising results on clinical data show that the trained models can be used as an effective lung cancer screening tool in hospitals. Moreover, the proposed strategy can be easily extended to other similar classification tasks in 3D medical images.
Wang, Jun↗
Comparison and Discussion on Shortcircuit Protections for Silicon-Carbide MOSFET Modules: Desaturation Versus Rogowski Switch-Current Sensor
Survivability of silicon-carbide (SiC) mosfet modules during short circuit (SC) is essential for modern power electronics systems due to large economic implications. SiC mosfet modules exhibit narrow SC withstand times and generally much lower SC robustness than silicon (Si) insulated-gate bipolar transistors (IGBTs). This puts a critical concern on their utilization, further stressing the importance of reliable protection. This article presents a comprehensive analysis and discussion on the SiC mosfet module SC protection and performance comparison between conventional desaturation detection, previously used for Si IGBT protection, and Rogowski switch-current sensor (RSCS) detection. In addition, this article presents the experimental design for soft turn-off as a reaction to the SC detection to avoid excessive overshoots during the abrupt turn-off of the SC current. To perform different types of SC with various fault inductances on different temperatures, and for the sake of fair comparison under the same conditions, a gate-driver unit for 1.2 kV SiC mosfet half-bridge modules is developed containing both detection methods. The results demonstrate that both methods are successful in protecting the module in all SC types, with superiority of the RSCS detection and concerns for desaturation detection in high-inductance and high dc-bus voltage SC events.
42 ENGINEERING↗
Evaluation of GloFAS-Seasonal Forecasts for Cascade Reservoir Impoundment Operation in the Upper Yangtze River
Standard impoundment operation rules (SIOR) are pre-defined guidelines for refilling reservoirs before the end of the wet season. The advancement and availability of the seasonal flow forecasts provide the opportunity for reservoir operators to use flexible and early impoundment operation rules (EIOR). These flexible impoundment rules can significantly improve water conservation, particularly during dry years. In this study, we investigate the potential application of seasonal streamflow forecasts for employing EIOR in the upper Yangtze River basin. We first define thresholds to determine the streamflow condition in September, which is an important period for decision-making in the basin, and then select the most suitable impoundment operation rules accordingly. The thresholds are used in a simulation–optimization model to evaluate different scenarios for EIOR and SIOR by multiple objectives. We measure the skill of the GloFAS-Seasonal forecast, an operational global seasonal river flow forecasting system, to predict streamflow condition according to the selected thresholds. The results show that: (1) the 20th and 30th percentiles of the historical September flow are suitable thresholds for evaluating the possibility of employing EIOR; (2) compared to climatological forecasts, GloFAS-Seasonal forecasts are skillful for predicting the streamflow condition according to the selected 20th and 30th percentile thresholds; and (3) during dry years, EIOR could improve the fullness storage rate by 5.63% and the annual average hydropower generation by 4.02%, without increasing the risk of flooding. GloFAS-Seasonal forecasts and early reservoir impoundment have the potential to enhance hydropower generation and water utilization.
54 ENVIRONMENTAL SCIENCES↗
Evaluation of the Benefits of ATF, FLEX, and Passive Cooling System for an Enhanced Resilient PWR Model
This report, along with report INL/EXT-19-53556, documents the activities performed by Idaho National Laboratory (INL) during the fiscal year (FY) 2019 for the DOE Light Water Reactor Sustainability (LWRS) Program, Risk-Informed System Analysis (RISA) Pathway, Enhanced Resilient Plant (ERP) Systems research. This report includes additional accident scenarios for risk-informed ATF analysis, and examines the risk impacts of FLEX and passive cooling system on nuclear power plants (NPPs) from additional perspectives. The same analysis process, risk analysis approaches, and analysis tools as in FY 2018 were used for near-term ATF cladding (i.e., Iron-Chromium-Aluminum [FeCrAl] cladding and Chromium [Cr]-coated cladding) designs under the small break loss-of-coolant accident (SBLOCA) scenarios, two types of general transient scenarios (locked rotor and turbine trip), and main steam line break (MSLB) scenarios. Benchmark calculations for ATF analysis using RELAP5-3D and MELCOR are also presented. In addition, based on the generic probabilistic risk assessment (PRA) model, the risk impacts of FLEX and the dynamic natural convection (DNC) system on NPPs are evaluated through a risk-informed decision-making process, i.e., significance determination process (SDP).
99 GENERAL AND MISCELLANEOUS↗
PFHydro: A New Watershed-Scale Model for Post-Fire Runoff Simulation
Runoff increases after wildfires that burn vegetation and create a condition of soil-water repellence (SWR). A new post-fire watershed hydrological model, PFHydro, was created to explicitly simulate vegetation interception and SWR effects for four burn severity categories: high, medium, low severity and unburned. The model was applied to simulate post-fire runoff from the Upper Cache Creek Watershed in California, USA. Nash–Sutcliffe modeling efficiency (NSE) was used to assess model performance. The NSE was 0.80 and 0.88 for pre-fire water years (WY) 2000 and 2015, respectively. NSE was 0.88 and 0.93 for WYs 2016 (first year post-fire) and 2017 respectively. The simulated percentage of surface runoff in total runoff of WY 2016 was about six times that of pre-fire WY 2000 and three times that of WY 2015. The modeling results suggest that SWR is an important factor for post-fire runoff generation. In conclusion, the model was successful at simulating SWR behavior.
54 ENVIRONMENTAL SCIENCES↗
Mitigating Satellite-Based Fire Sampling Limitations in Deriving Biomass Burning Emission Rates: Application to WRF-Chem Model over the Northern sub-Saharan African Region
Largely used in several independent estimates of fire emissions, fire products based on MODIS sensors aboard the Terra and Aqua polar-orbiting satellites have a number of inherent limitations, including (a) inability to detect fires below clouds, (b) significant decrease of detection sensitivity at the edge of scan where pixel sizes are much larger than at nadir, and (c) gaps between adjacent swaths in tropical regions. To remedy these limitations, an empirical method is developed here and applied to correct fire emission estimates based on MODIS pixel level fire radiative power measurements and emission coefficients from the Fire Energetics and Emissions Research (FEER) biomass burning emission inventory. The analysis was performed for January 2010 over the northern sub-Saharan African region. Simulations from WRF-Chem model using original and adjusted emissions are compared with the aerosol optical depth (AOD) products from MODIS and AERONET as well as aerosol vertical profile from CALIOP data. The comparison confirmed an 30-50% improvement in the model simulation performance (in terms of correlation, bias, and spatial pattern of AOD with respect to observations) by the adjusted emissions that not only increases the original emission amount by a factor of two but also results in the spatially continuous estimates of instantaneous fire emissions at daily time scales. Such improvement cannot be achieved by simply scaling the original emission across the study domain. Even with this improvement, a factor of two underestimations still exists in the modeled AOD, which is within the current global fire emissions uncertainty envelope. Plain Language Summary Polar-orbiting satellites sensors, such as MODIS, have limitations in detecting fires under clouds or when viewing angles are large or in the gaps among satellites' different ground swaths. Here we developed an empirical method to mitigate the effect of these limitations in fire emission estimate. The method is applied to a fire emission inventory (FEER) based on MODIS. We show that, with our method, the adjusted emission inventory improves WRF-Chem simulation of smoke transport and distribution.
emissions properties↗
MODIS Retrieval of Aerosol Optical Depth over Turbid Coastal Water
We present a new approach to retrieve Aerosol Optical Depth (AOD) using the Moderate Resolution Imaging Spectroradiometer (MODIS) over the turbid coastal water. This approach supplements the operational Dark Target (DT) aerosol retrieval algorithm that currently does not conduct AOD retrieval in shallow waters that have visible sediments or sea-floor (i.e., Class 2 waters). Over the global coastal water regions in cloud-free conditions, coastal screening leads to approx. 20% unavailability of AOD retrievals. Here, we refine the MODIS DT algorithm by considering that water-leaving radiance at 2.1 microns to be negligible regardless of water turbidity, and therefore the 2.1 microns reflectance at the top of the atmosphere is sensitive to both change of fine-mode and coarse-mode AODs. By assuming that the aerosol single scattering properties over coastal turbid water are similar to those over the adjacent open-ocean pixels, the new algorithm can derive AOD over these shallow waters. The test algorithm yields approx. 18% more MODIS-AERONET collocated pairs for six AERONET stations in the coastal water regions. Furthermore, comparison of the new retrieval with these AERONET observations show that the new AOD retrievals have equivalent or better accuracy than those retrieved by the MODIS operational algorithm's over coastal land and non-turbid coastal water product. Combining the new retrievals with the existing MODIS operational retrievals yields an overall improvement of AOD over those coastal water regions. Most importantly, this refinement extends the spatial and temporal coverage of MODIS AOD retrievals over the coastal regions where 60% of human population resides. This expanded coverage is crucial for better understanding of impact of anthropogenic aerosol particles on coastal air quality and climate.
Retrieval↗