Predicting polymer nanofiber interactions via molecular simulations.

摘要: Physical and functional properties of nonwoven textiles other fiberlike materials depend strongly on the number type fiber−fiber interactions. For nanoscale polymeric fibers in particular, these interactions are governed by surfaces contacts between fibers. We employ both molecular dynamics (MD) simulations at a temperature below glass transition Tg polymer bulk, statics (MS), or energy minimization, to study interfiber prototypical 4.6 nm diameter, comprising multiple macromolecular chains each 100 carbon atoms per chain (C100). Our MD show that aligned parallel within 9 one another experience significant force attraction. These tend toward coalescence very short time scale, even Tg. In contrast, our MS calculations suggest an interaction transitions from attractive repulsive separation distance 6 nm. The resul...