Computer simulation of the dynamics of crosslinked epoxidized oligobutadienes with different microstructures

The influence of the type of crosslinks and oligomer microstructure on the local mobility of crosslinked epoxidized 1,4-oligobutadienes was studied by molecular dynamics simulation. Distribution histograms and time autocorrelation functions of distances between oxygen and carbon atoms from different chains were examined. The chain microstructure has a substantial effect on all types of molecular motion. After crosslinking via double bonds, crosslinked oligomer molecules with the trans configuration of the double bonds turn out to be more flexible than their cis counterparts.