Extension of a hydrate model for structure H applied to multiparameter equations of state

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388998%3A_____%2F25%3A00637199" target="_blank" >RIV/61388998:_____/25:00637199 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.aip.org/aip/jcp/article-abstract/163/1/014506/3351621/Extension-of-a-hydrate-model-for-structure-H?redirectedFrom=fulltext" target="_blank" >https://pubs.aip.org/aip/jcp/article-abstract/163/1/014506/3351621/Extension-of-a-hydrate-model-for-structure-H?redirectedFrom=fulltext</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/5.0266340" target="_blank" >10.1063/5.0266340</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Extension of a hydrate model for structure H applied to multiparameter equations of state

Popis výsledku v původním jazyce

This work introduces an extension of an existing thermodynamic model for gas hydrates based on the van der Waals and Platteeuw (vdWP) approach for structure H (sH) hydrates. A model for the hydrate volume is adapted to the hexagonal unit cell with a universal correlation for the thermal expansion, guest-specific lattice parameters at reference conditions, a compressibility relation given in terms of the Murnaghan equation of state (EOS), and a multi-layered description of the hydrate cavities. Available experimental data for the lattice parameters are represented within ±0.05 Å, while molecular simulation predictions show larger deviations. The results allow for the determination of lattice parameters for 10 help gases and 15 large-guest molecule substances (LGMSs), which enables the application to a wide range of hydrate-forming mixtures. In combination with multiparameter EOS for fluid phases, i.e., the IAPWS-95 for water, the proposed vdWP-type model is validated by comparing predicted hydrate formation conditions with experimental data for methylcyclohexane or 2-methylbutane containing mixtures, demonstrating good agreement. The fluid EOS for methylcyclohexane systems with water, carbon dioxide, and methane and 2-methylbutane with water is revised.

Název v anglickém jazyce

Extension of a hydrate model for structure H applied to multiparameter equations of state

Popis výsledku anglicky

This work introduces an extension of an existing thermodynamic model for gas hydrates based on the van der Waals and Platteeuw (vdWP) approach for structure H (sH) hydrates. A model for the hydrate volume is adapted to the hexagonal unit cell with a universal correlation for the thermal expansion, guest-specific lattice parameters at reference conditions, a compressibility relation given in terms of the Murnaghan equation of state (EOS), and a multi-layered description of the hydrate cavities. Available experimental data for the lattice parameters are represented within ±0.05 Å, while molecular simulation predictions show larger deviations. The results allow for the determination of lattice parameters for 10 help gases and 15 large-guest molecule substances (LGMSs), which enables the application to a wide range of hydrate-forming mixtures. In combination with multiparameter EOS for fluid phases, i.e., the IAPWS-95 for water, the proposed vdWP-type model is validated by comparing predicted hydrate formation conditions with experimental data for methylcyclohexane or 2-methylbutane containing mixtures, demonstrating good agreement. The fluid EOS for methylcyclohexane systems with water, carbon dioxide, and methane and 2-methylbutane with water is revised.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20303 - Thermodynamics

Projekt

<a href="/cs/project/TS01030115" target="_blank" >TS01030115: Výroba hydrátů CO2 ze spalin s využitím podpůrných látek jejich tvorby jako alternativní zdroj uhlíku pro dlouhodobou akumulaci energie pomocí syntetických paliv</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2025

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

163

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

19

Strana od-do

014506

Kód UT WoS článku

001523088600002

EID výsledku v databázi Scopus

2-s2.0-105009698753