화학공학소재연구정보센터
Chemical Engineering Science, Vol.58, No.8, 1509-1519, 2003
Combination of a Monte Carlo approach with the contact time distribution concept for the steady-state modeling of an isothermal heterogeneous coordinated anionic ring opening polymerization reactor
In this paper, the possibility of combining a molecular level Monte Carlo simulation with a chemical engineering model of an isothermal fixed-bed reactor is demonstrated. This approach is applied to the isothermal heterogeneous coordinated anionic-ring opening polymerization of epsilon-caprolactone. The contact time distribution (CTD) concept as defined by Orcutt et al. (Chem. Eng. Prog. Symp. Ser. 38 (58) (1962) 1), Nauman and Collinge (Chem. Eng. Sci. 23 (1968a) 1309) and Shinnar et al. (Chem. Eng. Sci. 27 (1972) 1627) is used. The contact time is the time spent by a reactant within the pores of the pellets constituting the fixed-bed. The classical monodisperse model represents the hydrodynamic and mass transfer in the reactor. The CTD is calculated from this model according to Shinnar et al. theory. From that point, the reactor outlet monomer conversion can be calculated analytically, the epsilon-caprolactone consumption being a first-order process. Furthermore, the molecular size distribution (MSD) of the oligomers at the reactor outlet is computed on the basis of Monte Carlo simulations. Comparisons with experimental data are given. (C) 2003 Elsevier Science Ltd. All rights reserved.