Monte Carlo Technique to Simulate Amide Interchange Reactions, 3

• Published in: Macromolecular theory and simulations Vol. 14; no. 3; pp. 164 - 171
• Main Authors: Liu, Zhen Hong, Wang, Chao Sheng, Wang, Xia Qin, Huang, Nan Xun, Filippini-Fantoni, Roberto
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 31.03.2005; WILEY‐VCH Verlag
• Subjects: amide interchange reactions; molecular weight distribution; Monte Carlo simulation; polydispersity index
• ISSN: 1022-1344; 1521-3919
• DOI: 10.1002/mats.200400026

Influence of amide interchange reactions of polyamide 6 (PA6) on its molecular weight distribution (MWD) was analyzed using a kinetic Monte Carlo simulation method, by which two reaction systems with different types of initial non‐equilibrium distributions, monodisperse and bimodal distribution, were investigated. The simulation results indicate that initial deviations from equilibrium MWD are rapidly relaxed to an equilibrium one, which approaches the most probable MWD proposed by Flory. The reaction time to reach the equilibrium MWD decreases with an increase in reaction temperature. The simulated polydispersity index data suggest that about 0.3 interchanges per segment are sufficient to equilibrate the non‐equilibrium systems, consistent with the results reported by Jo et al. on ester interchange reactions of poly(ethylene terephthalate) (PET). Variation of polydispersity index Q with interchange reaction time at different reaction temperatures for an initial monodisperse distribution.