(37a) Mechanistic Study of Methane Hydrate Nucleation Under Realistic Conditions

The formation of methane hydrate clathrates is of great interest in many scientific and industrial contexts, including as a hindrance in oil and natural gas pipelines and as a potential energy resource.  We employ semigrand canonical Monte Carlo (SGCMC) simulations to study the nucleation of methane hydrate clathrates utilizing a coarse-grained model that represents each molecule as a single particle.¹  SGCMC simulations facilitate the study of nucleation at low (and constant) driving force.  This is desirable because these are the conditions under which most scientific and industrial systems of interest operate.  We seek to shed light on the hydrate formation mechanism under the conditions at which they form in nature and important industrial contexts.  We study nucleation pathways along two distinct coordinates: 1) the clustering of methane molecules regardless of water structure and 2) the number of clathrates (water) cages formed. 

 

¹L.C. Jacobson and V. Molinero, J. Phys. Chem. B 114, 7302 (2010).