Heat transfer calculations for decomposition of structure i methane hydrates by molecular dynamics simulation

TitleHeat transfer calculations for decomposition of structure i methane hydrates by molecular dynamics simulation
Publication TypeJournal Article
Year of Publication2013
AuthorsBaghel, VSingh, Kumar, R, Roy, S
JournalJournal of Physical Chemistry C
Volume117
Issue23
Pagination12172-12182
Date PublishedJUN
ISSN1932-7447
Abstract

Microcanonical ensemble molecular dynamics simulations of structure I methane hydrate is presented in this work to study the endothermic decomposition process. The mechanism of decomposition of methane hydrate as a function of time was explained at the molecular level. The initial temperature and pressure of the simulation were chosen so as to depict the natural gas hydrate in conditions of oceanic sediments. A more realistic strategy was developed to perform the microcanonical ensemble simulation of solid liquid interface of hydrate and amorphous water. Two water models, SPC/E and TIP4P, were used for the simulations, and the results of the simulations were compared. Heat transfer calculations were performed on the adiabatic system, and an attempt has been made to fit the MD simulation results to the heat balance equations derived from the heat transfer calculations. Estimates of the properties at the macroscopic scale, like the equilibrium temperature of methane hydrate and rate of supply of hot water for sustained release of methane from solid hydrate phase, were determined. The equilibrium temperature obtained by the above method was found to be in agreement with the experimentally observed value. Both the SPC/E and TIP4P water models gave similar results.

DOI10.1021/jp4023772
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

4.835

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