Mechanisms and Nucleation Rate of Methane Hydrate by Dynamical Nonequilibrium Molecular Dynamics

• Published in: The Journal of Physical Chemistry C
• Main Authors: LAURICELLA, MARCO, Ciccotti, Giovanni, English, Niall J., Peters, Baron, Meloni, Simone
• Other Authors: Lauricella, Marco
• Format: Article in Journal/Newspaper
• Language: English
• Published: 2017
• Subjects: Electronic; Optical and Magnetic Material; Energy (all); Physical and Theoretical Chemistry; Surface; Coatings and Films; The Blob; Methane hydrate
• Online Access: http://hdl.handle.net/11392/2406320; https://doi.org/10.1021/acs.jpcc.7b05754; http://pubs.acs.org/journal/jpccck

We investigate the effects of high solvated-methane concen- tration on methane-hydrate nucleation at 250 K and 500 atm. We consider solutions at four levels of methane molar fraction in the initial H2O−CH4 solution, χCH4 = 0.038, 0.044, 0.052, and 0.058, which are higher than (metastable) bulk super...