2017/09/14 by Ilaria Gimondi, Matteo Salvalaglio, Gimondi, Ilaria +1
Engineering · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Hydrocarbon exploration and reservoir analysis #Materials Science (cond-mat.mtrl-sci) #Phase Equilibria and Thermodynamics #Soft Condensed Matter (cond-mat.soft) #Theoretical and Computational Physics
paper · pdf · doi:10.48550/arxiv.1709.04586
openalex publication_date 2017/09/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.