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

Stopper, D., Schröder-Turk, G.E., Mecke, K. and Roth, R. (2021) Phase behaviour of a simple fluid confined in a periodic porous material. Molecular Physics . Art. e1906968.

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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.

Item Type: Journal Article
Murdoch Affiliation(s): Mathematics, Statistics, Chemistry and Physics
Publisher: Taylor & Francis
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