In silico design of advanced graphene-based nanodevices*

The outstanding properties of graphene (unique electronic features, exceptional resistance to tension and flexibility, and huge surface-to-mass ratio) stem from a peculiar combination of structure, electronic configuration and symmetry, and already manifest at the nano-scale, making it an interesting material for a number of advanced applications [1].In the green economy field for instance, disordered nanoporous graphene based materials of different porosity can be used to store hydrogen [2] or sort CO
2
, and are considered as electrodes for supercaps and batteries [3] and in devices for advanced nano-tronics [4, 5, 6]. Very recently, allotropes of graphene such as carbon nanotubes and fullerenes were considered as substrates for advanced applications, namely quantum computing and neutrinos detection [7] exploiting the encapsulation and isolation of single atoms and isotopes.By means of multi-scale molecular dynamics simulation combining ab initio techniques with reactive empirical force flelds [8], we explored the properties of the different allotropic forms of graphene [9], in order to derive quantitative relationship between structure and property of interest (e.g. adsorption capability, fluid diffusivity, electronic conductivity), and aid the material optimization for the given application [10, 11].