Strengthening and weakening of methane hydrate by water vacancies

Gas clathrate hydrates show promising applications in sustainable technologies such as future energy resources, gas capture and storage. The stability of clathrate hydrates under external load is of great crucial to those important applications, but remains unknown. Water vacancy is a common structural defect in clathrate hydrates. Herein, the mechanical characteristics of sI methane hydrates containing three types of water vacancy are investigated by molecular dynamics simulations with four different water forcefields. Mechanical properties of methane hydrates such as tensile strength are dictated not only by the density but also the type of water vacancy. Surprisingly, the tensile strength of methane hydrates can be weakened or strengthened, depending on the adopted water model and water vacancy density. Strength enhancement mainly results from the formation of new water cages. This work provides critical insights into the mechanics and microstructural properties of methane clathrate hydrates under external load, which is of primary importance in the recovery of natural gas from methane hydrate reservoirs.