Dynamic Monte Carlo Simulation of thel,l‐Lactide Ring‐Opening Polymerization

Abstract

In the present study, a comprehensive theoretical kinetic investigation of the homopolymerization of l,l‐lactide in the presence of stannous octoate Sn(Oct)2 as initiator for the synthesis of high‐molecular weight polylactide is carried out using the stochastic Monte Carlo (MC) numerical method. A comprehensive mathematical model is developed based on a detailed kinetic mechanism to predict the dynamic evolution of monomer conversion and molecular weight distribution. The validity of the implemented kinetic model and the accuracy of the produced simulation results are assessed via a direct comparison with theoretical predictions of the average molecular properties by the method of moments as well as with available experimental data. The effects of monomer to initiator molar ratio and polymerization temperature on the polymerization rate and average molecular weight properties of polylactide are studied.

Multiscale modeling of poly(lactic acid) production: From reaction conditions to rheology of polymer melt

“…When two different types of chain react (index 5-6), their selection procedure is different: the active chain (always the attacking one) is selected randomly, while the probability of selecting the attacked chain (dormant or terminated) is proportional to its chain length. This can be easily implemented via following condition [29] ( )…”

“…However, later we found Eq. 10in the recent paper [29] and decided to test it in our model. Although we were not able to find or derive any theoretical support for its use, Eq.…”

“…The model was successfully applied to predict conversion and average molar masses in the case of polymerizations initiated by water [27] and various polyalcohols [28]. Recently, the model was extended by Monte Carlo simulation in order to predict full molar mass distribution (MMD) of PLA [29].…”

Molecular Weight Distribution Simulation in Equilibrium Ring‐Opening Polymerization: A New Macroscopic Model

“…MWD of mixtures that coincided well with experimental results was given as well. However, simulations of polysiloxane, polyamide, and polylactic acid synthesis were rarely investigated and discussed according to current literature . Typical ionic polymerization properties can be found in the polymerization processes of these polymers, but interchange reaction, cyclization reaction, and depolymerization are effects that also exist .…”

“…However, simulations of polysiloxane, polyamide, and polylactic acid synthesis were rarely investigated and discussed according to current literature. [14][15][16] Typical ionic polymerization properties can be found in the polymerization processes of these polymers, but interchange reaction, cyclization reaction, www.advancedsciencenews.com www.mts-journal.de chains (linear polymers and oligomers or dead chains); x, y, and z all represent degrees of polymerization. [27] A R A…”