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 language | English |
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Article number | e1906968 |
Journal | Molecular Physics |
Volume | 119 |
Issue number | 15-16 |
DOIs | |
Publication status | Published - 2021 |