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Kinetic study of depolymerization of polyurethanes: A experimental and computational insight for chemical recycling
Author(s) -
Uliana Fabricio,
Ambrozio Stener R.,
Filho Eloi A. S.,
Gonçalves Arlan S.,
Melo Carlos Vital P.,
Luz Priscilla P.,
Silva Carlos Vinícius G.
Publication year - 2020
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.21374
Subject(s) - depolymerization , chemistry , kinetic energy , work (physics) , potassium hydroxide , computational chemistry , thermodynamics , process (computing) , activation energy , reaction mechanism , experimental data , organic chemistry , catalysis , computer science , statistics , mathematics , operating system , physics , quantum mechanics
This work reports experimental and computational studies of polyurethanes depolymerization from industrial waste through a reaction with potassium hydroxide. A computational study was performed to identify the chemical reaction mechanism, which is more difficult to determine experimentally. Kinetic and thermodynamic parameters of activation process were also obtained by theoretical calculations. An experimental procedure led to products identified by 13 C solid‐state NMR analysis, which agree to the computational study. A small variation of less than 5% in the activation energy values found between the data obtained through theoretical calculations and experimental methods suggests that the described computational procedure is enough to describe the process in a satisfactory manner.