Hi~
There is an amide reaction (-COOH + -NH2 to -N-C=O) at the interface of molten PA6 and silane coupling agent film. How to evaluate the influence of temperature on reaction rate quantitatively?
Any suggestions or reference recommendations would be appreciated.
Thanks a lot.
the following paper may be useful
1. Chapter Practical Chemical Kinetics in Solution
2. https://onlinelibrary.wiley.com/doi/pdf/10.1002/9781118468586.epoc1012
3. materials-13-04507%20.pdf
Since that is a reaction with several intermediates, that is not a trivial thing.
Mathematical models: I suppose you know about TST? You can in principle use DFT and a reaction dynamics package to generate a full model. However, since you have a non-trivial heterogenous system, this will be hard to get right. In the homogenous case that was shown e.g. here:
Article A DFT study on reaction force approach of ammonia catalysed ...
When you have measured temperature-dependent product formation rates, you can set up a mechanism with the individual steps and try fitting the product formation rate using Eley-Rideal, Langmuir-Hinshelwood or some sort of intermediate mechanism. However, if you can only measure the rate of the amide formation itself and not the side products, the fit will probably be overdefined.
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