Recent advances in thermodynamics and nucleation of gas hydrates using molecular modeling

Molecular modeling and simulations have provided valuable insights into our understanding of science of gas hydrates. In this article, we review the role played by molecular modeling towards advancing our knowledge of gas hydrate systems, with specific focus on thermodynamics and nucleation. We highlight the key recent advances achieved through computational research that have led to (i) substantial improvement in the accuracy of the thermodynamic theory and (ii) elucidation of molecular mechanisms involved in the nucleation of gas hydrates.