| Autor: |
Mi, Fengyi, Li, Wei, Pang, Jiangtao, Moultos, Othonas A., Ning, Fulong, Vlugt, Thijs J.H. |
| Zdroj: |
The Journal of Physical Chemistry - Part C; October 2024, Vol. 128 Issue: 43 p18588-18597, 10p |
| Abstrakt: |
Knowledge of the microscopic behavior of CO2hydrates in oceanic sediments is crucial to evaluate the efficiency and stability of hydrate-based CO2sequestration in oceans. Here, systematic molecular dynamics simulations are executed to investigate the growth and dissociation of CO2hydrates, and the mechanical instability of CO2hydrate-Illite interface in the brine-urea-Illite system. Simulation results show that the CO2hydrate growth is jointly affected by the confined space, Illite surface properties, and presence of urea. Specifically, the interfacial H2O and the ion layer on the Illite surface hinder the growth of CO2hydrate crystals toward Illite surfaces. Urea molecules can bind salt ions and increase CO2concentrations in the water, thus kinetically promoting CO2hydrate growth. The dissociation of the CO2hydrate is affected by Illite surface properties and the CO2hydrate structure. CO2hydrate starts from the regions where hydrate particles are minimally in contact and extends on both sides. The mechanical tension and compression of the CO2hydrate-Illite interface exhibit nonlinear characteristics by changing the hydrogen bonds and the CO2hydrate structure. The molecular insight into the microscopic behavior of CO2hydrates in the brine-urea-Illite system contributes to a broader understanding of hydrate-based CO2sequestration. |
| Databáze: |
Supplemental Index |
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