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Issue 1, 2018
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CO2 packing polymorphism under confinement in cylindrical nanopores

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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

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Publication details

The article was received on 14 Sep 2017, accepted on 08 Jan 2018 and first published on 08 Jan 2018


Article type: Paper
DOI: 10.1039/C7ME00103G
Citation: Mol. Syst. Des. Eng., 2018,3, 243-252
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    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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