Multiscale simulations of gas hydrates: from molecular mechanisms to mesoscale growth and macroscale flow and production predictions

Abstract

Gas hydrates—crystalline hydrogen-bonded water cages encapsulating gas molecules—are of major scientific and industrial interest for energy systems, safety and flow assurance, as well as for several emerging technologies. Predicting and controlling their formation, dissociation, and growth remains challenging due to coupled physical and chemical processes across multiple scales. This Highlight article reviews recent advances in multiscale simulations of gas hydrates, from microscale mechanistic methods to mesoscale growth models and macroscale predictive simulators, and discusses how these approaches improve our ability to predict hydrate behaviour in natural and industrial settings. Current challenges are also discussed, together with suggestions for future research.