Modelling of the mechanical and mass transport properties of auxetic molecular sieves: an idealised organic (polymeric honeycomb) host-guest system

Force field-based simulations have been employed to model the mechanical properties of a range of undeformed molecular polymeric honeycombs having conventional and re-entrant hexagon pores. The conventional and re-entrant hexagon honeycombs are predicted to display positive and negative in-plane Poisson's ratios, respectively, confirming previous simulations. The structure, and mechanical and mass transport properties of a layered re-entrant honeycomb (( 2,8)-reflexyne) were studied in detail for a uniaxial load applied along the x(2) direction. The mechanical properties are predicted to be stress( strain-) dependent and the trends can be interpreted using analytical expressions from honeycomb theory. Transformation from negative to positive Poisson's ratio behaviour is predicted at an applied stress of sigma(2) = 2 GPa. Simulations of the loading of C-60 and C-70 guest molecules into the deformed layered (2,8)-reflexyne host framework demonstrate the potential for tunable size selectivity within the host framework. The entrapment and release of guest molecules is attributed to changes in the size and shape of the pores in this host - guest system.