Merits and Demerits of ODE Modeling of Physicochemical Systems for Numerical Simulations

In comparison with the first-principles calculations mostly using partial differential equations (PDEs), numerical simulations with modeling by ordinary differential equations (ODEs) are sometimes superior in that they are computationally more economical and that important factors are more easily traced. However, a demerit of ODE modeling is the need of model validation through comparison with experimental data or results of the first-principles calculations. In the present review, examples of ODE modeling are reviewed such as sonochemical reactions inside a cavitation bubble, oriented attachment of nanocrystals, dynamic response of flexoelectric polarization, ultrasound-assisted sintering, and dynamics of a gas parcel in a thermoacoustic engine.

Automated summary

In comparison with first-principles calculations using partial differential equations, numerical simulations with modeling by ordinary differential equations are more computationally economical and allow for easier tracking of important factors. However, model validation through comparison with experimental or first-principles data is necessary for ODE modeling.