Kinetics of chemical processes

Question

Hallo,

on one side there is an impressing number of possibilies of JMP to plan complex chemical experiments for the study of a reaction and to evaluate the results by nonlinear, multivariate and linear regressions. On the other side, as a chemist, I wonder how or if chemical reactions with an exponential dependence of the temperature according to Arrhenius k = k0 * exp(-EA/ (RT)) or complex reaction rate laws such as dr/dt =  k1(T)*[A])/(1+ k1(T)*[A]+k2(T)*[B])  with concentrations of A and B on the catalyst can be evaluated kinetically by such possibilities. Can I get not only the optimised conditions but also the kinetic parameters? Only for thermal reactions or also for electrochemical reactions?

Only with a kinetic model the precise description of a reaction is possible. Do I need another software package to obtain kinetic data?

Or can I just perform a definitive scanning design and access all desired data ?

Sincerely

Thomas Willms

P_Bartell · Answer

Understood...I was more thinking of just the compact visualizations that come with FDE than the actual modeling work. I agree with the idea of a theoretical model with non linear parameters is going to best be handled in the non linear platform. I was always a proponent of throwing the kitchen sink of JMP's many platforms and workflows to see what one can 'see'.

Mark_Bailey · Answer

@P_Bartell, I thought about using the Functional Data Explorer, too, but rejected it. It is not based on a theoretical model. It uses interpolators or specialized functions for spectral data. This case demands fitting a theoretical model to support the chemistry interpretation through the physical model parameters.

P_Bartell · Answer

To add just a bit to the thoughts of @statman and @Mark_Bailey if you are evaluating your responses over time during a reaction or event, perhaps JMP Pro's capabilities in the Functional Data Explorer platform can help with the analysis. Here's a link to the documentation: Functional Data Explorer