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

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10 Citaten (Scopus)
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Samenvatting

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.
Originele taal-2Engels
Pagina's (van-tot)219-229
TijdschriftMacromolecular Theory and Simulations
Volume20
Nummer van het tijdschrift3
DOI's
StatusGepubliceerd - 2011

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