Coarse-Graining Atactic Polystyrene and Its Analogues
作者： Anupriya Agrawal , Dipak Aryal , Dvora Perahia , Ting Ge , Gary S. Grest
DOI: 10.1021/MA500319V
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摘要: Capturing large length scales in polymers and soft matter while retaining atomistic properties is imperative to computational studies of dynamic systems. Here we present the results for a coarse-grained model based on simulation atactic polystyrene (PS). Similar previous work by Harmandaris et al. Fritz al., each monomer described two beads. In contrast these early which intramolecular potentials were Monte Carlo simulations isotactic syndiotactic single PS molecules capture stereochemistry, obtained interactions from molecular dynamics an all-atom melt. The nonbonded are using iterative Boltzmann inversion (IBI) scheme. This methodology has been extended coarse graining poly(4-tert-butylstyrene) (PtBS) additional type bead used describe tert-butyl group. process PS, int...
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