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Monte Carlo Simulation of Polymer Reactions at Interfaces
Authors:Andreas John  Jürgen Nagel  Gert Heinrich
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 equation image with energy equation image 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 τR exhibits a typical crossover from a kinetic‐controlled to a diffusion‐controlled behaviour and can be described by a bimolecular kinetic ansatz.
image

Keywords:bond fluctuation model  Monte Carlo simulation  polymer reactions at interfaces
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