Diethyl ether gas-phase photo-oxidation mechanism for implementation in Caltech Mechanistic Model (CMM) ver.1

Description

This data folder is a compilation of the gas-phase chemistry mechanisms describing the photo-oxidation of diethyl ether (DE) and its fully deuterated version diethyl ether-d10 (DE-d10), which are used for implementation in Caltech Mechanistic Model (CMM) written by Dr. John D. Crounse of California Institute of Technology (crounjd@caltech.edu). The model is applied to calculate theoretical yields of oxidation products in the DE/DE-d10 system based on the implemented mechanism in "Atmospheric Autoxidation Chemistry of Diethyl Ether" (Yu et al., 2025, ACS ES&T-Air).

CMM is a MATLAB-based model, using ode-15s solver to calculate time-dependent concentration of species in the system based on given initial conditions and chemical mechanism. The code for the model is not provided here.

All files in the .zip folder is in .txt format. All files are copies of their original .m files, which are run altogether by the model.

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