Complementary use of model-free and modelistic methods in the analysis of solid-state kinetics

Area of Science:

• Solid-state chemistry
• Chemical kinetics

Background:

• Traditional kinetic analysis methods include model-fitting and isoconversional approaches.
• Model-fitting methods determine the kinetic triplet (frequency factor [A], activation energy [Ea], and model) but struggle with unique model identification.
• Isoconversional methods offer model-free analysis but do not directly provide the kinetic triplet.

Purpose of the Study:

• To develop and validate a hybrid approach combining isoconversional and model-fitting methods for solid-state kinetic analysis.
• To improve the accuracy of reaction model selection in kinetic studies.
• To enable precise determination of the kinetic triplet for solid-state reactions.

Main Methods:

• Utilized isoconversional methods to select the appropriate reaction model, overcoming limitations of traditional statistical fitting.
• Integrated the selected model into a model-fitting framework to determine kinetic parameters.
• Applied the combined approach to analyze simulated and experimental desolvation data of sulfameter solvates.

Main Results:

• The proposed hybrid method successfully identified reaction models for desolvation processes.
• Accurate determination of activation energy and frequency factor was achieved using the combined approach.
• Validated the efficacy of the method with both simulated and real experimental kinetic data.

Conclusions:

• The integration of isoconversional and model-fitting methods provides a robust strategy for solid-state kinetic analysis.
• This approach enhances the reliability of reaction model selection and kinetic parameter determination.
• The method is particularly effective for analyzing complex solid-state reactions like desolvation.