Gateway analysis for complex reaction mechanisms: Kinetic Informative Detachable (KID) sub-mechanisms
Chemical Engineering Science, 2018•Elsevier
In solving the kinetic model reduction problem for CSTR studies, a new procedure of
decomposing the full mechanism was developed. In this procedure, the full mechanism was
decomposed in two sub-mechanisms, Kinetic Informative Detachable (KID) mechanism and
Feeding Mechanism (FEM) linked by a special bridging reaction via a single gateway
substance which belongs to FEM. Requirements for such decomposition were formulated.
This procedure allows to produce relationships which depend only on the kinetic coefficients …
decomposing the full mechanism was developed. In this procedure, the full mechanism was
decomposed in two sub-mechanisms, Kinetic Informative Detachable (KID) mechanism and
Feeding Mechanism (FEM) linked by a special bridging reaction via a single gateway
substance which belongs to FEM. Requirements for such decomposition were formulated.
This procedure allows to produce relationships which depend only on the kinetic coefficients …
In solving the kinetic model reduction problem for CSTR studies, a new procedure of decomposing the full mechanism was developed. In this procedure, the full mechanism was decomposed in two sub-mechanisms, Kinetic Informative Detachable (KID) mechanism and Feeding Mechanism (FEM) linked by a special bridging reaction via a single gateway substance which belongs to FEM. Requirements for such decomposition were formulated. This procedure allows to produce relationships which depend only on the kinetic coefficients of the KID mechanism and the gateway substance reaction. In a typical case, say for the mechanism A→ k 1 B⇄ k 2-k 2+ C, the reciprocal space time value τ at the intersection of the B and C kinetic dependences is characterized by a simple relation 1 τ= k 2+-k 2-. In general, this or similar dependences can be used for extracting the kinetic coefficients. Mathematically, the procedure is grounded on a generalized eigenvalue problem. Decomposition of a given mechanism into sub-mechanisms can be done in multiple ways with different corresponding gateways, and, consequently, different kinetic coefficients can be extracted. Theoretical concepts are illustrated by many examples of mechanisms.
Elsevier