Analysis and optimization of reaction network based on the information flow diagram

Kinetic analysis for the interpretation of polychlorinated biphenyls removal mechanism

“…[17][18][19] PCBs' removal usually contains complicated reactions with production of intermediate substances. 20 Generally, modeling multiple and partial reactions were performed utilizing different models such as pseudo-firstorder, pseudo-second-order, and fractional-order Avrami models. 20,21 Besides, for evaluation of some kinetic reactions, fitting-model, and model-free (isoconversional) methods were utilized.…”

“…20 Generally, modeling multiple and partial reactions were performed utilizing different models such as pseudo-firstorder, pseudo-second-order, and fractional-order Avrami models. 20,21 Besides, for evaluation of some kinetic reactions, fitting-model, and model-free (isoconversional) methods were utilized. [22][23][24] In isoconversional methods, the reaction rate for a given constant value of the quantity of conversion is only a function of the reaction temperature and the activation energy that can be calculated directly without considering any particular form of the reaction model and mechanism.…”

“…22,25 In some complex reaction study, a set of experiments under different temperature or time programs were conducted by the non-linear kinetic method (NLN) or making simpler transformation relations between reactants in an information flow diagram. 20,26 Moreover, the physical meaning of models was used in such a hybridized model that enables the physically-meaningful computation for time-demanding applications. 27 For instance, a hybrid of the isoconversional methods (Friedman, KAS (Kissinger-Akahira-Sunose) method, and FWO (Flynn-Wall-Ozawa) methods to achieve the initial guess values for the kinetic parameters) and a parallel reaction mechanism were validated with experimental data.…”

“…PCBs' removal usually contains complicated reactions with production of intermediate substances 20 . Generally, modeling multiple and partial reactions were performed utilizing different models such as pseudo‐first‐order, pseudo‐second‐order, and fractional‐order Avrami models 20,21 . Besides, for evaluation of some kinetic reactions, fitting‐model, and model‐free (isoconversional) methods were utilized 22–24 .…”

“…In isoconversional methods, the reaction rate for a given constant value of the quantity of conversion is only a function of the reaction temperature and the activation energy that can be calculated directly without considering any particular form of the reaction model and mechanism 22,25 . In some complex reaction study, a set of experiments under different temperature or time programs were conducted by the non‐linear kinetic method (NLN) or making simpler transformation relations between reactants in an information flow diagram 20,26 . Moreover, the physical meaning of models was used in such a hybridized model that enables the physically‐meaningful computation for time‐demanding applications 27 .…”