Kinetic Modeling of a Consecutive Enzyme-Catalyzed Enantioselective Reaction in Supercritical Media

Based on experimental
data of both batch and continuous enzyme-catalyzed
kinetic resolutions of (±)-trans-1,2-cyclohexanediol
in supercritical carbon dioxide, kinetic models of increasing complexity
were developed to explore the strengths and drawbacks of various modeling
approaches. The simplest, first-order model proved to be a good fit
for the batch experimental data in regions of high reagent concentrations
but failed elsewhere. A more complex system that closely follows the
true mechanism was able to fit the full range of experimental data,
find constant reaction rate coefficients, and was successfully used
to predict the results of the same reaction run continuously in a
packed bed reactor. Care must be taken when working with such models,
however, to avoid problems of overfitting; a more complex model is
not always more accurate. This work may serve as an example for more
rigorous reaction modeling and reactor design in the future.