@article{discovery10046386,
         journal = {Molecular Systems Design and Engineering},
           title = {CO2 packing polymorphism under confinement in cylindrical nanopores},
            year = {2018},
           pages = {243--252},
            note = {This version is the author accepted manuscript. For information on re-use, please refer to the publisher's terms and conditions.},
          volume = {3},
           month = {January},
        abstract = {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.},
          author = {Gimondi, I and Salvalaglio, M},
             url = {https://doi.org/10.1039/c7me00103g}
}