Heat Transfer Calculations for Decomposition of Structure I Methane Hydrates by Molecular Dynamics Simulation

• Published in: Journal of physical chemistry. C Vol. 117; no. 23; pp. 12172 - 12182
• Main Authors: Baghel, Vikesh Singh, Kumar, Rajnish, Roy, Sudip
• Format: Journal Article
• Language: English
• Published: Columbus, OH American Chemical Society 13.06.2013
• Subjects: Catalysis; Catalytic reactions; Chemistry; Exact sciences and technology; General and physical chemistry; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Methane; Time dependence; Liquid solid interface; Catalytic reaction; Molecular dynamics method; Theoretical study; Numerical simulation; Solidification front; Heat transfer; Hydrates
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp4023772

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.