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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20303 - Thermodynamics

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

160

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

17

Strana od-do

094502

Kód UT WoS článku

001178860800004

EID výsledku v databázi Scopus

2-s2.0-85186290624