Kinetic Monte Carlo simulation of emulsion copolymerization reactions with divinyl crosslinker monomer: Effect of process parameters on final properties
May 10-15, 2015
Crosslinking agents like ethylene glycol dimethacrylate are widely used emulsion polymerization. A computationally efficient Monte Carlo method was used to simulate the reaction kinetics and molecular structure development during emulsion copolymerization with crosslinker monomers. A single parameter was used to describe the reduced reactivity of the pendent vinyl groups incorporated within the polymer backbone. In these studies, various process parameters like the rate of monomer feed, the glass transition temperature of the polymer and the amount of crosslinker monomer were varied. The effect of these variations on the reaction kinetics and final polymer properties like gel point, sol-gel fraction, crosslinking density and fraction of utilized pendent vinyl groups were tested.
John Tsavalas, Amit Tripathi, and Donald Sundberg, "Kinetic Monte Carlo simulation of emulsion copolymerization reactions with divinyl crosslinker monomer: Effect of process parameters on final properties" in "Polymer Reaction Engineering IX", E. Vivaldo-Lima, UNAM; J. Debling, BASF; F. Zaldo-Garcia, CP-COMEX; J. Tsavalas, Univ. of New Hampshire Eds, ECI Symposium Series, (2015). https://dc.engconfintl.org/polymer_rx_eng_IX/25