Comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations

TitleComparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations
Publication TypeJournal Article
Year of Publication2019
AuthorsChoudhary, N, Chakrabarty, S, Roy, S, Kumar, R
JournalChemical Physics
Volume516
Pagination6-14
Date PublishedJAN
Type of ArticleArticle
ISSN0301-0104
Keywordsdecomposition, Gas hydrates, Void-induced melting, Water models
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-healing 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.

DOI10.1016/j.chemphys.2018.08.036
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

1.707

Divison category: 
Chemical Engineering & Process Development
Physical and Materials Chemistry