Oscillatory carbonylation of poly(ethylene glycol)methyl ether acetylene. Improved model of reaction mechanism

Cupic, Z; Kolar-Anic, Lj; Anic, S; Macesic, S; Novakovic, K

Oscillatory carbonylation of poly(ethylene glycol)methyl ether acetylene. Improved model of reaction mechanism

Lookup NU author(s): Dr Macesic Macesic, Professor Katarina Novakovic ORCiD

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Abstract

glycol)methyl ether acetylene (PEGA) [1], [2] was examined previously by stoichiometricnetwork analysis (SNA). [3] Reaction network was proposed to account for the experimentallyobserved results in the investigated process. In the proposed reaction network, instead ofthe direct autocatalytic steps, autocatalytic loops were used. In the published model of reactionnetwork, the expressions for reaction rates correspond formally to their stoichiometry inaccordance to mass action kinetics. The SNA identified the instability condition which wasfurther tested and confirmed by numerical simulation. The role of conservation conditions instability analysis of proposed model was explored, too. [4]Previous model used to simulate nonlinear dynamics of catalytic carbonyllation includedseveral reaction steps with several intermediary species were one of them is not confirmedin experiments. Further improvement is achieved now by simplification which successfullyexcluded species for which there are no proofs of existence. Moreover, two equilibria wereremoved from the model in order to achieve maximal simplification, although, their existencein the reaction system is beyond any doubt. Even after so rigor simplification, adjustment ofrate constants allowed numerical simulations of pH oscillations in the system.