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Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects.
J Chem Theory Comput
January 2025
Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States.
Hydrogen-atom transfer is crucial in a myriad of chemical and biological processes, yet the accurate and efficient description of hydrogen-atom transfer reactions and kinetic isotope effects remains challenging due to significant quantum effects on hydrogenic motion, especially tunneling and zero-point energy. In this paper, we combine transition state theory (TST) with the recently developed constrained nuclear-electronic orbital (CNEO) theory to propose a new transition state theory denoted CNEO-TST. We use CNEO-TST with CNEO density functional theory (CNEO-DFT) to predict reaction rate constants for two prototypical gas-phase hydrogen-atom transfer reactions and their deuterated isotopologic reactions.
View Article and Find Full Text PDFAn Enhanced Gas Sensor Data Classification Method Using Principal Component Analysis and Synthetic Minority Over-Sampling Technique Algorithms.
Micromachines (Basel)
December 2024
School of Mechanical Engineering, Sichuan University, Chengdu 610065, China.
This study addresses the challenge of multi-dimensional and small gas sensor data classification using a gelatin-carbon black (CB-GE) composite film sensor, achieving 91.7% accuracy in differentiating gas types (ethanol, acetone, and air). Key techniques include Principal Component Analysis (PCA) for dimensionality reduction, the Synthetic Minority Over-sampling Technique (SMOTE) for data augmentation, and the Support Vector Machine (SVM) and K-Nearest Neighbor (KNN) algorithms for classification.
View Article and Find Full Text PDFFeasibility of classification of drainage and river water quality using machine learning methods based on multidimensional data from a gas sensor array.
Ann Agric Environ Med
December 2024
Faculty of Environmental Engineering, Lublin University of Technology, Lublin, Poland.
Objective: The aim of the study is to verify whether the electronic nose system - an array of 17 gas sensors with a signal analysis system - is a useful tool for the classification and preliminary assessment of the quality of drainage water.
Material And Methods: Water samples for analysis were collected in the Park Ludowy (People's Park), located next to the Bystrzyca River, near the city center of Lublin in eastern Poland. Drainage water was sampled at 4 different points.
Precise Light-Driven Polarity of Stationary Phase for Regulating Gradient Separation of Liquid Chromatography.
Anal Chem
December 2024
Department of Chemistry, National Demonstration Centre for Experimental Chemistry Education, Yanbian University, Yanji City 133002, Jilin Province, China.
Generally, the traditional stationary phase for liquid chromatography is the key part, but with an in situ immutable property, leading to many separation limitations. Based on the former exploration of photosensitive gas chromatography, we successfully prepared a photosensitive monolithic capillary silica column with high light transmission, taking advantage of the reversible cis-trans isomerism of azobenzene. And the cis-trans isomerism has launched an effective, reversible, and precise control on the liquid chromatographic retention behavior just by photoinduction according to the theoretical basis of a good correlation between photoinduction time, -azobenzene ratio, and chromatographic retention factor () ( > 0.
View Article and Find Full Text PDFSelf-cleaning micro/nano graded porous groove structure fiber membranes by coaxial spinning for purification of dye wastewater.
Environ Res
December 2024
State Key Lab of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu, 610500, PR China; College of Petroleum and Gas Engineering Southwest Petroleum University, Chengdu, 610500, PR China; Oil & Gas Field Applied Chemistry Key Laboratory of Sichuan Province, Chengdu, 610500, PR China. Electronic address:
Adjusting the structure of the membrane and improving its performance proved to be an effective technique for accomplishing efficient dye wastewater purification. Water erosion of polyvinylpyrrolidone (PVP) core in polyacrylonitrile (PAN) nanofiber membrane modified with UiO-66-NH was successfully achieved, in this study, using coaxial electrospinning, and ZIF-8 with excellent performance was further epitaxy-grown in situ. Two differently shaped and positively charged MOFs confer strong adsorption capacity (adsorption capacity >2042 mg/g) on cationic dyes.
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