Static scaling behavior of a crystallizable polymer melt model

摘要

We present results from molecular-dynamics simulations for semiflexiblepolymer melts of the coarse-grained Polyvinyl alcohol (CG-PVA) model that iscommonly used for simulations of melt-crystallization. To establish theproperties of its high temperature liquid state as a reference point, wecharacterize in detail the structural features of equilibrated polymer meltswith chain lengths $5\le N \le 1000$. Furthermore, we examine the validity ofFlory's ideality hypothesis for this model system. For sufficiently longpolymers $N >50$, the chain length dependence of the end-to-end distance andthe gyration radius follow the scaling predictions of ideal chains and theprobability distributions of the end-to-end distance, and form factors are ingood agreement with those of ideal chains. Inspection of the intrachaincorrelations reveals evidences for incomplete screening of self-interactions inlong chains. However, the observed deviations are small. Finally, we provide adetailed characterization of primitive paths of long equilibrated polymer meltsin the entangled regime and we compare them to the original polymerconformations.