(582d) Insights Into Hydrate Nucleation Using Molecular Simulations

Gas hydrates represent an important class of crystalline solids that have applications in wide ranging fields such as petrochemical industry, environment and energy. While the thermodynamics of hydrate formation is well understood, we have very little insights into the kinetics of hydrate nucleation. Nucleation studies in experiments are challenging due to the difficulty in accessing the nanometer length and nanosecond timescales that are relevant to nucleation processes. Conventional molecular dynamics simulations, which sample nanometer length scales and nano-to-microsecond time scales are ideally suited to probe this phenomenon. However, the long waiting times involved in observing nucleation events in simulations make it computationally challenging to sample statistically relevant number of trajectories. Therefore, we approach this problem from two perspectives  - first we generated several microsecond long trajectories of methane hydrate nucleation, and performed extensive analysis of the events leading to nucleation. This provides valuable insights into various factors that feature in hydrate nucleation. Secondly, based on the insights from the nucleation trajectories, we carried out detailed studies of these factors. Together, our studies provide insights into aspects governing hydrate nucleation, and will help design further studies focused on the kinetics of hydrate nucleation, and growth.