Short length-scale dynamics of polyisobutylene by molecular dynamics simulations

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.SCOPUS: cp.j