Dynamic modelling of consecutive reactions: Application to the acrylonitrile amination

When dealing with optimal control problems to maximize the selectivity of r eactions for fine chemical synthesis, representative kinetic and thermodyna mic models should be available. While literature appears to be very extensi ve on theoretical approaches to solve the problem, examples presenting comp lete models of chemical transformations are scarce. This paper presents the identification of consecutive reactions carried out in a batch reactor. Ma terial and energy balances, satisfying dynamical state evolutions in the te mperature range 20-60 degrees C are deduced, for concentrations of acryloni trile ranging up to 1.6 kmol.m(-3). The stoichiometric network is simplifie d into two reactions, one reversible and one irreversible. Reaction enthalp ies are measured from isothermal runs conducted in the RCl heat-flow calori meter from Mettler Toledo.