Computer simulation of network formation via crosslinking copolymerization

• Published in: Macromolecular theory and simulations 1997-01, Vol.6 (1), p.151-160
• Main Authors: Schröder, Uwe Paul, Oppermann, Wilhelm
• Format: Article
• Language: English
• Subjects: Applied sciences; Copolymerization; Exact sciences and technology; Organic polymers; Physicochemistry of polymers; Preparation, kinetics, thermodynamics, mechanism and catalysts
• ISSN: 1022-1344; 1521-3919
• DOI: 10.1002/mats.1997.040060110

The topology of networks formed by radical crosslinking copolymerization is strongly dependent on the type of crosslinker chosen. By a series of computer simulations, the influence of the relative reactivities of crosslinker and monomer on the network properties was investigated. Basic condition of the simulation is the postulation of a diffusion process control of the polymerization reaction. The resulting networks are analyzed with respect to cycle rank, loop formation, dangling ends, sol fraction and crosslinker molecules reacted only by one double bond. The results of the computer simulations indicate that the reactivity of the crosslinker decisively affects the properties of the network. Particularly the cycle rank, which determines the elastic properties of the network, is influenced strongly by the reactivity of the crosslinker. A change of the cycle rank of approximately one decade was observed. The influence of the reactivity was found to be most important in the region where the reactivity of the crosslinker is less than the reactivity of the monomer.