Advances in molecular simulations of clathrate hydrates

► Molecular simulations have recently provided insight into clathrate hydrate nucleation. ► Amorphous nuclei/clusters tend to form before formation of crystalline hydrate. ► Hydrate growth rates and wide-ranging thermophysical properties are studied with molecular simulations. ► Development of order parameters is needed for studying the nucleation mechanism. ► Further advancements in the understanding of clathrate hydrates from simulations will involve complex sampling techniques.