Computer-aided reaction engineering software for virtual educational laboratorium on chemical kinetics and thermodynamics of combustion and explosion

Abstract

Detailed kinetic and thermodynamic modeling and simulation of the chemical reactions are the valuable contributions at design stage of a new explosion mitigation engineering system, during the official explosion accident investigations, and for the academic studies of the complex explosion phenomena. In Moscow Institute of Physics and Technology along with the traditional experimental laboratory works in chemical kinetics and thermodynamics an integration of computer-aided labs into curricula of the second and third course students was started two years ago. Two core sets of digital laboratory works, connected with the combustion and explosion phenomena, were developed as supplements for the general chemical thermodynamics course and advanced chemical kinetics course. Computer labs are based on Chemical WorkBench - software system for complete cycle of computer-aided reaction engineering. ChemBench reaction simulation environment was developed by Kinetic Technologies (software provider) in cooperation with Russian Research Center Kurchatov Institute. Report is focused on motivation and the goals of computer-aided laboratory works. Benefits of using these virtual or digital research tools in teaching of the chemical kinetics and thermodynamic aspects of combustion effects are shown. Their relations and drawbacks in comparison to ordinary real experimental installations and apparatuses are discussed.