Phase behaviour of a simple fluid confined in a periodic porous material

Daniel Stopper, Gerd E. Schröder-Turk, Klaus Mecke, Roland Roth*

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    3 Citations (Scopus)

    Abstract

    Using density functional theory for a simple fluid of hard spheres with a square-well attraction, we study the phase behaviour of the fluid confined in triply periodic porous material, where the pore space is bounded by a bicontinuous minimal surface. We combine our numerical results with the morphometric thermodynamics, an ansatz that expresses thermodynamic quantities as a linear combination of four additive geometrical terms, and analyse the dependency of the transition point between a liquid and a gas on the geometrical properties of the confining space. By demonstrating that the morphometric approach can be employed in order to account for the thermodynamic behaviour of a simple fluid in a complex porous material, we make the first step towards a better understanding of experimental observations that can help to characterise the pore space.

    Original languageEnglish
    Article numbere1906968
    JournalMolecular Physics
    Volume119
    Issue number15-16
    DOIs
    Publication statusPublished - 2021

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