This proposal encompasses quantum, micro-, meso- and macroscopic length scales. In order for the method to be effective, it is important to have a good connection between each level. The research work packages (WP) and tasks, along with the corresponding deliverables, are described below.

  1. Ab-initio calculations and atomistic simulations of graphene/polymer systems
  1. Mesoscopic simulations of graphene/polymer nanocomposites
  1. Mathematical CG approaches
  1. Development of Parallel Algorithms for Molecular Simulations
  1. Development of a General Software Simulation tool
  1. Dissemination activities

 

 

Coarse Graining - Atactic Polystyrene Melts.
Successive stages of a vesiculation event driven by 36 large caps on a membrane containing 46080 lipids.
Polymer/Graphite System.
Polystyrene/Graphene Model
Hybrid PEO/Silica nanoparticle system
Configurations of a single multiblock copolymer chain.
Polyethylene/Gold Nanoparticle System
Core/Shell - Polyethylene/Gold Nanoparticle System
Polyethylene/Graphene Nanocomposites