Extent-based incremental identification of reaction systems using concentration and calorimetric measurements

Extent-based incremental identification uses the concept of extents and the integral method of parameter estimation to identify reaction kinetics from concentration measurements. The approach is rather general and can be applied to open both homogeneous and gas–liquid reaction systems. This study proposes to incorporate calorimetric measurements into the extent-based identification approach for two main purposes: (i) to be able to compute the extents in certain cases when only a subset of the concentrations is measured and (ii) to estimate the enthalpies when all concentrations are measured. The two approaches are illustrated via the simulation of a homogeneous and a gas–liquid reaction system, respectively.

• Extent-based incremental identification models extents computed from concentrations.
• Calorimetry is related to extents of reaction and mass transfer via enthalpies.
• Extents are computed by augmenting rank-deficient concentrations with calorimetry.
• Extents computed from full-rank conc. allow estimating enthalpies from calorimetry.
• These concepts are illustrated via homogeneous and gas–liquid reaction systems.