A novel approach to inulin depolymerization: A Monte Carlo based model. (20th July 2022)

• Record Type: Journal Article
• Authors: Russo, Vincenzo; Grénman, Henrik; Salmi, Tapio; Tesser, Riccardo
• Is Part Of: Chemical engineering science. Volume 256(2022)
• Publication Date: 2022-07-20
• Subjects: Monte Carlo simulation -- Polysaccharides -- Inulin hydrolysis -- Depolymerization -- Modelling; Chemical engineering -- Periodicals; Génie chimique -- Périodiques; Chemical engineering; Periodicals; Electronic journals; 660
• DOI: 10.1016/j.ces.2022.117712
• Languages: English
• ISSNs: 0009-2509

Abstract

Graphical abstract: Highlights: Monte Carlo model for inulin depolymerization. End-biting/internal random cleavage mechanism was adopted. The detailed molecular weight distribution can be simulated. The model can distinguish between two scission mechanisms. The obtained kinetic parameters are in line with literature. 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.