Authors John, A. ; Nagel, J. ; Heinrich, G.
Title Monte Carlo simulation of polymer reactions at interfaces
Date 16.08.2007
Number 14508
Abstract Adhesion of immiscible polymers during two-component injection moulding may be improved by transreactions of properly functionalised components. We performed MC simulations based on the three-dimensional coarse-grained bond fluctuation model (BFM) including a thermal interaction potential in with energy to characterise the behaviour of several selected types of chemical reactions, which are governed by activation energies of EA = 0, 1, 3 and 5 kBT. The consumption of reactive monomers for all the reactions in the time interval below the Rouse time R exhibits a typical crossover from a kinetic-controlled to a diffusion-controlled behaviour and can be described by a bimolecular kinetic ansatz.
Publisher Macromolecular Theory and Simulations
Citation Macromolecular Theory and Simulations 16 (2007) 430-440

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