Modification of the van der Waals and Platteeuw model for gas hydrates considering multiple cage occupancy

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388998%3A_____%2F24%3A00583558" target="_blank" >RIV/61388998:_____/24:00583558 - isvavai.cz</a>
Result on the web
<a href="https://pubs.aip.org/aip/jcp/article/160/9/094502/3267953/Modification-of-the-van-der-Waals-and-Platteeuw" target="_blank" >https://pubs.aip.org/aip/jcp/article/160/9/094502/3267953/Modification-of-the-van-der-Waals-and-Platteeuw</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0189555" target="_blank" >10.1063/5.0189555</a>

Result language
angličtina
Original language name
Modification of the van der Waals and Platteeuw model for gas hydrates considering multiple cage occupancy
Original language description
This study reviews available van der Waals- and Platteeuw-based hydrate models considering multiple occupancy of cavities. Small guest molecules, such as hydrogen and nitrogen, are known to occupy lattice cavities multiple times. This phenomenon has a significant impact on hydrate stability and thermodynamic properties of the hydrate phase. The objective of this work is to provide a comprehensive overview and required correlations for the implementation of a computationally sufficient cluster model that considers up to five guest molecules per cavity. Two methodologies for cluster size estimation are evaluated by existing nitrogen hydrate models showing accurate results for phase equilibria calculations. Furthermore, a preliminary hydrogen hydrate model is introduced and compared with the results of other theoretical studies, indicating that double occupancy of small sII cavities is improbable and four-molecule clusters are predominant in large sII cavities for pressures above 300 MPa. This work lays the foundation for further exploration and optimization of hydrate-based technologies for small guest molecules, e.g., storage and transportation, emphasizing their role in the future landscape of sustainable energy solutions.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20303 - Thermodynamics

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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