Molecular Insights into the Dual Promotion-Inhibition Effects of NaCl at Various Concentrations on the CO2 Hydrate Growth: A Molecular Simulation Study.
Langmuir
; 40(17): 9012-9019, 2024 Apr 30.
Article
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| MEDLINE
| ID: mdl-38625688
ABSTRACT
Hydrate-based CO2 storage in the ocean is considered a potential method for mitigating the greenhouse effect. Numerous studies demonstrated that NaCl exhibited the dual effects of promotion and inhibition in the nucleation and growth processes of CO2 hydrate, whose mechanisms remain unclear. In this study, the effects of NaCl at various concentrations on the CO2 hydrate growth and crystal are investigated. The independent gradient model based on Hirshfeld partition, electrostatic potential, and binding energy is conducted to study the interaction between ions and water molecules. The motion trajectories of ions are observed at the molecular level to reflect the impact of ion motion on hydrate growth. The results show that the influence of NaCl on hydrate growth depends on a delicate balance of dual promotion-inhibition effects. NaCl can combine more water molecules and provide a transport channel of CO2 to promote hydrate growth at low concentrations. Meanwhile, the promoting effects shift toward inhibition with increasing NaCl concentrations. In a word, this paper proposes a novel mechanism for the dual promotion-inhibition effects of NaCl on hydrate growth, which is significant for further research on hydrate-based CO2 storage in the ocean.
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Banco de datos:
MEDLINE
Idioma:
En
Revista:
Langmuir
Asunto de la revista:
QUIMICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
China