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Atomic locations and adsorbate interactions of Al single and pair sites in H-ZSM-5 zeolite.
Science
January 2025
Wolfson Catalysis Centre, Department of Chemistry, University of Oxford, Oxford, UK.
The distribution of substitutional aluminum (Al) atoms in zeolites affects molecular adsorbate geometry, catalytic activity, and shape and size selectivity. Accurately determining Al positions has been challenging. We used synchrotron resonant soft x-ray diffraction (RSXRD) at multiple energies near the Al K-edge combined with molecular adsorption techniques to precisely locate "single Al" and "Al pairs" in a commercial H-ZSM-5 zeolite.
View Article and Find Full Text PDFEvaluating Machine Learning and Deep Learning models for predicting Wind Turbine power output from environmental factors.
PLoS One
January 2025
Renewable Energy Science and Engineering Department, Faculty of Postgraduate Studies for Advanced Sciences (PSAS), Beni-Suef University, Beni-Suef, Egypt.
This study presents a comprehensive comparative analysis of Machine Learning (ML) and Deep Learning (DL) models for predicting Wind Turbine (WT) power output based on environmental variables such as temperature, humidity, wind speed, and wind direction. Along with Artificial Neural Network (ANN), Long Short-Term Memory (LSTM), Recurrent Neural Network (RNN), and Convolutional Neural Network (CNN), the following ML models were looked at: Linear Regression (LR), Support Vector Regressor (SVR), Random Forest (RF), Extra Trees (ET), Adaptive Boosting (AdaBoost), Categorical Boosting (CatBoost), Extreme Gradient Boosting (XGBoost), and Light Gradient Boosting Machine (LightGBM). Using a dataset of 40,000 observations, the models were assessed based on R-squared, Mean Absolute Error (MAE), and Root Mean Square Error (RMSE).
View Article and Find Full Text PDFModeling the Impact of Seasonality on Mosquito Population Dynamics: Insights for Vector Control Strategies.
Bull Math Biol
January 2025
Department of Biology, Memorial University of Newfoundland, St. John's, NL, Canada.
Mosquitoes are important vectors for the transmission of some major infectious diseases of humans, i.e., malaria, dengue, West Nile Virus and Zika virus.
View Article and Find Full Text PDFCarbene-Functionalized Bulky-Cyclopentadiene Rings.
Chemistry
January 2025
Indian Institute of Technology Madras, Department of Chemistry, Chennai, Chennai, INDIA.
A series of significantly bulky mono- and di-substituted cyclic alkyl-amino carbene (cAAC)- functionalized cyclopentadiene ring (Cp) compounds were synthesized. The functionalization of the Cp ring with cAAC ligands makes them significantly bulkier, while retaining their ligation properties. These compounds display interesting fluorescence properties.
View Article and Find Full Text PDFTheoretical Study on the Kinetics of Secondary Oxygen Addition Reactions for N-Butyl Radicals.
J Phys Chem A
January 2025
Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Frontiers Science Center of Molecule Intelligent Syntheses, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
Chemical kinetics for second oxygen addition reactions (·QOOH + O) of long-chain alkanes are of great importance in low-temperature combustion technologies. However, kinetic data for key reactions of ·QOOH + O systems are often difficult to obtain experimentally and are primarily estimated or calculated by using theoretical methods. In this work, barrier heights (BHs), reaction energies (Δs), and relative energies (REs) of stationary points for key reactions of two representative ·QOOH + O systems in the low-temperature oxidation of -butyl as well as pressure-dependent rate constants for the involved reactions are calculated with the high-level quantum chemical method CCSD(T)-F12b/CBS.
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