01985nas a2200169   4500008004100000022001400041245011400055210006900169260007100238300001600309490000800325520129200333100002601625700001901651700001501670856013001685       2013                        eng d  a1932-744700aHeat transfer calculations for decomposition of structure i methane hydrates by molecular dynamics simulation0 aHeat transfer calculations for decomposition of structure i meth  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcJUN  a12172-121820 v1173 a<p>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.</p>1 aBaghel, Vikesh, Singh1 aKumar, Rajnish1 aRoy, Sudip  uhttps://library.ncl.res.in/content/heat-transfer-calculations-decomposition-structure-i-methane-hydrates-molecular-dynamics-0