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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
Author(s) -
Manassero Carlo,
Castellano Carlo
Publication year - 2018
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201700096
Subject(s) - mean squared displacement , telechelic polymer , mean square , polymer , shear (geology) , materials science , molecular dynamics , displacement (psychology) , molecule , end group , thermodynamics , chemistry , mechanics , physics , mathematics , composite material , computational chemistry , statistics , copolymer , organic chemistry , psychology , psychotherapist
The results of molecular dynamics simulations of bead and spring models of telechelic polymers of general formula AB 12 A 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).