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A comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations
Nilesh Choudhary,
Published in Elsevier B.V.
2019
Volume: 516
   
Pages: 6 - 14
Abstract
Molecular dynamics simulation is a powerful tool to understand the gas hydrate nucleation, growth, and dissociation at molecular level. Prerequisite of super-cooling during gas hydrate formation and a certain degree of super-heating during melting shows significant hysteresis in the transition between solid and liquid state due to large nucleation barrier. Different water models quantitatively differ in their prediction of thermodynamic and kinetic properties of bulk water, including phase behaviour. The present work carries out a systematic investigation of the effect of the chosen water model on the phase behaviour, in particular, the decomposition of methane hydrate. Void-induced melting has been used to predict the melting point of methane hydrate using TIP4P/Ice, TIP4P/2005, TIP4P, and SPC/E water models. This method avoids the need for a predetermined interface for melting point calculations and thus may have its importance in identifying dissociation kinetics of bulk hydrate. © 2018
About the journal
JournalData powered by TypesetChemical Physics
PublisherData powered by TypesetElsevier B.V.
ISSN03010104
Open AccessNo