CO2 packing polymorphism under confinement in cylindrical nanopores
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.
Cite
@article{arxiv.1709.04586,
title = {CO2 packing polymorphism under confinement in cylindrical nanopores},
author = {Ilaria Gimondi and Matteo Salvalaglio},
journal= {arXiv preprint arXiv:1709.04586},
year = {2017}
}