Issue 1, 2018

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.

Graphical abstract: CO2 packing polymorphism under confinement in cylindrical nanopores

Supplementary files

Article information

Article type
Paper
Submitted
14 Sep 2017
Accepted
08 Jan 2018
First published
08 Jan 2018

Mol. Syst. Des. Eng., 2018,3, 243-252

CO2 packing polymorphism under confinement in cylindrical nanopores

I. Gimondi and M. Salvalaglio, Mol. Syst. Des. Eng., 2018, 3, 243 DOI: 10.1039/C7ME00103G

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