Quantitative Evaluation of the End-to-End Correlation Vector and of the Mean Square Displacement of the Molecules' Center in a Telechelic Polymer under Several Shear Rates Values

The results of molecular dynamics simulations of bead and spring models of telechelic polymers of general formula AB12A at melt-like densities, under a shear rate, are presented. The A atoms, differing from the B ones, have self-associate properties. In this paper, the quantitative correlation between the mean square displacement of the barycenter of the molecules and the correlation of the end-to-end vector with respect to the time is studied, depending on different values of the A-A interactions (included the one corresponding to the homopolymer, A = B) and of the shear deformation (included the zero, corresponding to the bulk conditions).