Monte Carlo Simulation of Randomly Branched Step-Growth Polymers: Generation and Analysis of Representative Molecular Ensembles

✍ Scribed by L. Tom Hillegers; Michael Kapnistos; Atze Nijenhuis; Johan J. M. Slot; Paul A. M. Steeman

• Book ID: 102944508
• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 749 KB
• Volume: 20
• Category: Article
• ISSN: 1022-1344
• DOI: 10.1002/mats.201000071

✦ Synopsis

Abstract

A Monte Carlo simulation procedure has been set up and applied to generate representative ensembles of randomly branched step‐growth polymers based on their reaction recipe. The molecular distributions thus obtained are consistent with those from statistical/analytical approaches. However, because the current method gives access to the complete ensemble of simulated molecules, a very detailed structural analysis is possible. Our procedures are applicable to any ‘A~f~B~g~’ system with f + g ≥ 1. We apply this approach to randomly branched polyamides in order to gain insight into their molecular structure and understand the effect of the reaction recipe on the final product. magnified image