Melting and superheating of sI methane hydrate: Molecular dynamics study

• Published in: The Journal of Chemical Physics
• Main Authors: Smirnov, Grigory S., Stegailov, Vladimir V.
• Other Authors: Russian Foundation for Basic Research
• Format: Article in Journal/Newspaper
• Language: English
• Published: AIP Publishing 2012
• Subjects: Methane hydrate
• Online Access: http://dx.doi.org/10.1063/1.3679860; https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.3679860/13110432/044523_1_online.pdf

Melting and decay of the superheated sI methane structure are studied using molecular dynamics simulation. The melting curve is calculated by the direct coexistence simulations in a wide range of pressures up to 5000 bar for the SPC/E, TIP4P/2005 and TIP4P/Ice water models and the united-atom model for methane. We locate the kinetic stability boundary of the superheated metastable sI structure that is found to be surprisingly high comparing with the predictions based on the classical nucleation theory.