For homogeneous reaction systems with inlet and outlet streams, this article proposes a linear transformation of the number of moles vector into three distinct parts, namely, the reaction variants, the inlet-flow variants, and the reaction and inlet-flow invariants. The transformed states can be interpreted physically as (i) the amount of material contributed by each reaction and still present in the reactor (extents of reaction), (ii) the amount of material contributed by each inlet stream and still present in the reactor (extents of inlet flow), and (iii) the fraction of the initial conditions that has left the reactor (extent of outlet flow). Furthermore, several implications of being able to compute the extents of reaction and inlet flow are discussed. The methodology is illustrated in simulation via the ethanolysis of phthalyl chloride.

No abstract

No abstract

For gas-liquid reaction systems with inlet and outlet streams, this paper proposes a linear transformation of the numbers of moles into five distinct parts, namely, the extents of reaction, the extents of mass transfer, the extents of inlet flow, the extents of outlet flow, and invariants. Furthermore, we discuss several implications of being able to compute the various extents directly from the measured numbers of moles without knowledge of kinetic and mass-transfer rate expressions. The computation of extents is illustrated via the simulation of different reactor configurations for the chlorination of butanoic acid.

This paper proposes a variation of the incremental approach to identify reaction and masstransfer kinetics (rate expressions and the corresponding rate parameters) from concentration measurements for both homogeneous and gas-liquid reaction systems. This incremental approach proceeds in two steps: (i) computation of the extents of reaction and mass transfer from concentration measurements without explicit knowledge of the reaction and mass-transfer rate expressions, and (ii) estimation of the rate parameters for each rate expression individually from the computed extents using the integral method. The novelty consists in using extents that are computed from measured concentrations. For the computation of the individual extents, two cases are considered: if the concentrations of all the liquid-phase species can be measured, a linear transformation is used; otherwise, if the concentrations of only a subset of the liquid-phase species are available, an approach that uses flowrate and possibly gas-phase concentration measurements is proposed. The incremental identification approach is illustrated * To whom correspondence should be addressed 1 in simulation via two reaction systems, namely the homogeneous acetoacetylation of pyrrole and the gas-liquid chlorination of butanoic acid.