Hierarchical modelling of polymeric materials

摘要: Abstract Within the last 20 years, computer simulations of materials have evolved from an academic curiosity to a predictive tool for addressing structure–property–processing–performance relations that are critical design new products and processes. Chemical engineers, with their problem-oriented thinking systems approach, played significant role in this development. The computational prediction physical properties is particularly challenging polymeric materials, because extremely broad spectra length time scales governing structure molecular motion these materials. This challenge can only be met through development hierarchical analysis simulation strategies encompassing many interconnected levels, each level phenomena over specific window scales. In paper we will briefly discuss fundamental underpinnings example applications methods algorithms modelling polymers. Questions addressed include: How one equilibrate atomistic models long-chain polymer melts at all thereby predict thermodynamic conformational reliably? quantify entanglement networks present topological relate it rheological properties? Are there ways microphase-separated morphology stress–strain behaviour multicomponent block copolymer-based such as pressure sensitive adhesives? Is possible anticipate changes barrier glassy amorphous polymers used packaging consequence modifications chemical constitution chains?