Macroscopic thermodynamics of flowing polymers derived from systematic coarse-graining procedure

A systematic procedure to build a relaxe

A systematic procedure to build a relaxed dense-phase atomistic representation of a complex amorphous polymer using a coarse-grained modeling approach

✍ Xianfeng Li; Robert A. Latour 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 948 KB

A systematic procedure has been developed to construct a relaxed dense-phase atomistic structure of a complex amorphous polymer. The numerical procedure consists of (1) coarse graining the atomistic model of the polymer into a mesoscopic model based on an iterative algorithm for potential inversion