Computational approach for copolymerization of lactide with lactone (5HDON) inimer

Abstract

Polylactide, a biodegradable polymer, has garnered significant attention due to its environmental sustainability and application versatility. The present study introduces a comprehensive mathematical model for the sustainable production of branched polylactide through ring‐opening polymerization (ROP) of L‐lactide with 5HDON (5‐hydroxymethyl‐1,4‐dioxane‐2‐on), using Sn(Oct)2. The model incorporates a derived reaction mechanism, mass and population balance equations, and the method of moments to predict average molecular properties. Kinetic parameters are estimated through optimization techniques such as particle swarm optimization (PSO), simulated annealing (SA), and genetic algorithm (GA). The model effectively predicts the behaviour of different lactide/5HDON ratios (PLLH80, PLLH94, PLLH97, and PLLH99), revealing a positive correlation between monomer concentration and average molecular weight and an inverse correlation with degree of branching. Notably, PLLH80 exhibits superior branching compared to PLLH99, demonstrating the potential for tailoring polymer properties via controlled lactide/5HDON ratios. Moreover, this work offers a robust tool for optimizing copolymer synthesis for diverse industrial applications.