Integrating Frontier Scientific Research into the Experiment Teaching of Chemical Safety:The Reaction Process of the Thermal Decomposition of Tert-butyl Hydroperoxide
A chemical safety experiment of the thermal decomposition process of tert-butyl hydroperoxide via reactive molecular dynamics simulations is designed in this article,including model construction,simulation calculations,result analysis,etc.The system potential energy and total number of products at different temperatures,as well as the main product information of the thermal decomposition,are analyzed and compared with experimental works in the literature.Further analysis of the initial reaction pathways of thermal decomposition is made.This article closely combines the frontier scientific research results with the experimental teaching,allowing students to think and analyze the reaction mechanism of thermal decomposition from a microscopic scale,which is expected to expand the professional knowledge and improve students'abilities of innovative thinking,independent learning,and problem analysis.
tert-butyl hydroperoxidethermal decompositionreactive molecular dynamicsintegration of science and educationinnovation ability training
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