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Revisiting the thermodynamic modelling of type I gas–hydroquinone clathrates

Conde, Maria Martin and Torré, Jean-Philippe and Miqueu, Christelle Revisiting the thermodynamic modelling of type I gas–hydroquinone clathrates. (2016) Physical Chemistry Chemical Physics, 18 (15). 10018-10027. ISSN 1463-9076

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Official URL: https://doi.org/10.1039/c5cp07202f

Abstract

Under specific pressure and temperature conditions, certain gaseous species can be engaged in a host lattice of hydroquinone molecules, forming a supramolecular entity called a gas hydroquinone clathrate. This study is devoted to the thermodynamic modelling of type I hydroquinone clathrates. The gases considered in this work are argon, krypton, xenon, methane, nitrogen, oxygen and hydrogen sulphide. The basic van der Waals and Platteeuw model, which is, for example, not able to predict well the phase equilibrium properties of such clathrates at high temperature, is modified and extended by considering first the solubility of the guest in solid HQ and then the mutual interactions between the gaseous molecules inside the clathrate structure (i.e. guest–guest interactions). Other improvements of the basic theory, such as the choice of the reference state, are proposed, and a unique set of thermodynamic parameters valid for all the studied guests are finally calculated. Very good agreement is obtained between the model predictions and the experimental data available in the literature. Our results clearly demonstrate that the highest level of theory is necessary to describe well both the triphasic equilibrium line (where the HQ clathrate, the native hydroquinone HQα and the gas coexist), the occupancy of the guest in the clathrate, and the intercalation enthalpy.

Item Type:Article
HAL Id:hal-01804389
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Other partners > Total (FRANCE)
Other partners > Université de Pau et des Pays de l'Adour - UPPA (FRANCE)
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Funders:
TOTAL E&P
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Deposited On:23 Jan 2019 10:19

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