Monte Carlo Simulation of Polymer Reactions at Interfaces

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 E_A = 0, 1, 3 and 5 k_BT. The consumption of reactive monomers for all the reactions in the time interval below the Rouse time τ_R exhibits a typical crossover from a kinetic‐controlled to a diffusion‐controlled behaviour and can be described by a bimolecular kinetic ansatz.