Numerical Modeling of Three-Phase Mass Transition with an Application in Atmospheric Chemistry

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This work presents a software tool for modeling of mass transfer physicochemical processes occurring in the atmosphere. The implemented algorithms provide an efficient theoretical frame for the interpretation of the results obtained from Coated Wall Flow Tube (CWFT) reactor experiments, which is one of the most adequate techniques to study heterogeneous kinetics. The numerical simulations are based on the fundamental Langmuir adsorption theory by ordinary differential equations and the second Fick’s law described by partial differential equations. The main application of the system is to estimate the basic parameters that characterize the processes. The best parameter estimation is found by minimizing the difference between experimental signals from the CWFT reactors and the obtained numerical simulations. A numerical example for an experimental data fit is given.

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