Monte Carlo simulation of randomly branched step-growth polymers: Generation and analysis of representative molecular ensembles

L.T.M.E. Hillegers, M. Kapnistos, A. Nijenhuis, J.J.M. Slot, P.A.M. Steeman

Research output: Contribution to journalArticleAcademicpeer-review

10 Citations (Scopus)
2 Downloads (Pure)

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 ‘AfBg’ 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.
Original languageEnglish
Pages (from-to)219-229
JournalMacromolecular Theory and Simulations
Volume20
Issue number3
DOIs
Publication statusPublished - 2011

Fingerprint

Dive into the research topics of 'Monte Carlo simulation of randomly branched step-growth polymers: Generation and analysis of representative molecular ensembles'. Together they form a unique fingerprint.

Cite this