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Short length-scale dynamics of polyisobutylene by molecular dynamics simulations

par Karatasos, Kostas;Saija, F.;Ryckaert, Jean-Paul
Référence Physica. B, Condensed matter, 301, 1-2, page (119-125)
Publication Publié, 2001-07

Article révisé par les pairs

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Résumé :

In this work we have performed fully atomistic MD simulations of bulk polyisobutylene (PIB), in order to extract detailed information on the relaxational mechanisms from short length-scale motions. Investigation of dynamics in terms of local reorientational correlation functions, dynamic structure factor, and calculation of relevant conformational jump rates, enable a direct comparison between observables of different experimental techniques such as NMR and neutron scattering. Moreover, the use of a full-atom model allows for a comparison between main-chain and side-group (methyl) dynamics. © 2001 Elsevier Science B.V.