Advances in molecular simulations of clathrate hydrates

[摘要] Molecular simulations of clathrate hydrate properties are challenging due to the contrasting nature of water and guest molecules and the poorly understood process leading to their formation. This article highlights the recent advances in computational research on clathrate hydrates with a focus on nucleation. The atomic scale molecular simulations provide insight into the nucleation process on scales difficult to access experimentally. Simulations have demonstrated spontaneous homogeneous nucleation and growth. Active research using simulations for hydrates continues to make progress in quantifying growth rates, thermodynamic stability, and other physical properties.

[学科分类] 工业化学