%P 243-252
%L discovery10046386
%V 3
%J Molecular Systems Design and Engineering
%A I Gimondi
%A M Salvalaglio
%X We investigate the effect of cylindrical nano-confinement on the phase behaviour of a rigid model of carbon dioxide using both molecular dynamics and well tempered metadynamics. To this aim we study a simplified pore model across a parameter space comprising pore diameter, CO2-pore wall potential and CO2 density. In order to systematically identify ordering events within the pore model we devise a generally applicable approach based on the analysis of the distribution of intermolecular orientations. Our simulations suggest that, while confinement in nano-pores inhibits the formation of known crystal structures, it induces a remarkable variety of ordered packings unrelated to their bulk counterparts, and favours the establishment of short range order in the fluid phase. We summarise our findings by proposing a qualitative phase diagram for this model.
%O This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
%D 2018
%T CO2 packing polymorphism under confinement in cylindrical nanopores