Cage recognition algorithms of clathrate hydrate and their applications

Abstract

Clathrate hydrates have diverse significant applications in many research areas including natural energy source, carbon dioxide sequestration, gas storage, oil development and so on. However, many fundamental questions concerning clathrate hydrate formation and deformation still remain. Due to the time and space scales involved in these processes, it is challenging to study these questions by experiments but can be accessible by molecular dynamic simulations. Therefore, the cage recognition algorithm of clathrate hydrate is essentially important. In this review, we summarize the existing hydrate cage structure identification algorithms and specifically describe their recognition principal and specialty. Then we present the application of these algorithms, which extracted various dynamic and thermal dynamic information from the molecular dynamic simulation trajectories of clathrate hydrate, including nucleation mechanism, nucleation pathways, hydrate nucleation rates, critical nucleus size and micro/nano-mechanical property. It’s hoped that this review can provide a unified picture and guidance for future work on clathrate hydrate systems and their structure recognition algorithms.