A novel approach to inulin depolymerization: A Monte Carlo based model

Vincenzo Russo*, Henrik Grénman, Tapio Salmi, Riccardo Tesser

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)

Abstract

Modelling the depolymerization of natural and synthetic polymers is still a challenge in the field of chemical reaction engineering, as the classical approaches based on complex consecutive/parallel reaction mechanisms show limited capabilities in predicting phenomena that nature would do statistically. A Kinetic Monte Carlo model is proposed, which assumes that polymers can be cleaved following two parallel reaction mechanisms: (i) end-biting (i.e., unzipping), (ii) internal random cleavage. The model was studied via a systematic parametric investigation, and it showed high flexibility in predicting detailed product distribution and concentration profiles of monomers as a function of reaction time. The model was applied to a industrially interesting case: inulin hydrolysis, giving mostly fructose as reaction product. A very good fit was obtained and the model was capable to explain the often-overlooked details observed in the experimental results, e.g., the sigmoidal kinetics in the early stages of the hydrolysis and its dependence on experimental conditions.

Original languageEnglish
Article number117712
JournalChemical Engineering Science
Volume256
DOIs
Publication statusPublished - 20 Jul 2022
MoE publication typeA1 Journal article-refereed

Keywords

  • Depolymerization
  • Inulin hydrolysis
  • Modelling
  • Monte Carlo simulation
  • Polysaccharides

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