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).
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 / C. Manassero, C. Castellano. - In: MACROMOLECULAR THEORY AND SIMULATIONS. - ISSN 1022-1344. - 27:3(2018 May), pp. 1700096.1-1700096.9. [10.1002/mats.201700096]
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
C. ManasseroPrimo
;C. CastellanoSecondo
2018
Abstract
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).File | Dimensione | Formato | |
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