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

Stopper D, Schroder-Turk GE, Mecke K, Roth R (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Molecular Physics Taylor & Francis: STM, Behavioural Science and Public Health Titles / Taylor & Francis

DOI: 10.1080/00268976.2021.1906968

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.

Authors with CRIS profile

Klaus Mecke Lehrstuhl für Theoretische Physik

Involved external institutions

Robert Bosch GmbH DE Germany (DE) Murdoch University AU Australia (AU) Eberhard Karls Universität Tübingen DE Germany (DE)

How to cite

APA:

Stopper, D., Schroder-Turk, G.E., Mecke, K., & Roth, R. (2021). Phase behaviour of a simple fluid confined in a periodic porous material. Molecular Physics. https://dx.doi.org/10.1080/00268976.2021.1906968

MLA:

Stopper, Daniel, et al. "Phase behaviour of a simple fluid confined in a periodic porous material." Molecular Physics (2021).

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