Calculation and Simulation of Fast Chemical Processes

Equations of chemical kinetics, heat transfer, diffusion and convection, form the basis for the simulation of fast chemical reactions in a diffusion area and an estimation of process behaviour. 

Taking polyisobutylene synthesis as an example, a polymerisation kinetics approach is used which assumes the main macrochain growth limitation to be the chain transfer to the monomer (Equations 1.1-1.5)  

Where Cat, M, A , P are the catalyst, monomer, growing chain (active centre), and inactive macromolecule respectively k , and k, are rate constants of the initiation reactions, chain transfer to monomer, and chain termination respectively. 

The initiation rate of isobutylene polymerisation is sufficiently high k, kp) which is why, in process kinetics, the initiation stage is considered to be instant. The concentration of active centres I A corresponds to the catalyst concentration in this case. 

The number-average degree of polymerisation P , depends on the monomer concentration (M) in terms of process kinetics  

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