Molecular Dynamics Study of CO ₂ Hydrate Formation and Growth in Gas–Liquid Transport and Migration Systems: A Review

Carbon dioxide, considered as a crucial greenhouse gas, is a significant factor contributing to environmental issues such as the greenhouse effect and global warming. Carbon dioxide capture and storage (CCS) is an effective approach to reduce and control atmospheric CO2 emissions. CCS via Hydrate-Based Technology offers a viable strategy for mitigating atmospheric CO2 emissions. Nevertheless, the mechanism governing the rapid formation and growth of CO2 hydrates within gas–liquid transport and migration systems constitutes a critical challenge in the hydrate-based CO2 capture and sequestration process. This paper provides a comprehensive review of the research advances in Molecular Dynamics (MD) simulations applied to the nucleation mechanism and growth kinetics of gas hydrate formation. It details the characteristics and regulation mechanisms of the rapid formation and growth of CO2 hydrates in different systems. On this foundation, it focuses on analyzing the advantages and limitations of MD simulation in simulating hydrate nucleation, and clarifies the influence mechanisms of homogeneous and heterogeneous nucleation on hydrate growth behavior. Furthermore, the effects of gas–liquid mass transfer and mass migration on the hydrate nucleation and growth processes are systematically evaluated, and the mechanism through which promoters facilitate the rapid nucleation and growth of hydrates is further clarified. Finally, the research gaps in the study of rapid CO2 hydrate formation and growth, as well as their MD simulations, are identified, and the primary directions for future development are proposed. This work delivers scientific guidance for optimizing hydrate nucleation and growth in the hydrate-based CO2 capture and sequestration process.