Molecular-dynamics simulations of methane hydrate dissociation.

Effects of thermodynamic inhibitors on the dissociation of methane hydrate: a molecular dynamics study.

We investigate the effects of methanol and NaCl, which are known as thermodynamic hydrate inhibitors, on the dissociation kinetics of methane hydrate in aqueous solutions by using molecular dynamics simulations. It is shown that the dissociation rate is not constant but changes with time. The dissociation rate in the initial stage is increased by methanol whereas it is decreased by NaCl. This d...

Mechanical instability of monocrystalline and polycrystalline methane hydrates

Despite observations of massive methane release and geohazards associated with gas hydrate instability in nature, as well as ductile flow accompanying hydrate dissociation in artificial polycrystalline methane hydrates in the laboratory, the destabilising mechanisms of gas hydrates under deformation and their grain-boundary structures have not yet been elucidated at the molecular level. Here we...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Origin of Self-preservation Effect for Hydrate Decomposition: Coupling of Mass and Heat Transfer Resistances

Gas hydrates could show an unexpected high stability at conditions out of thermodynamic equilibrium, which is called the self-preservation effect. The mechanism of the effect for methane hydrates is here investigated via molecular dynamics simulations, in which an NVT/E method is introduced to represent different levels of heat transfer resistance. Our simulations suggest a coupling between the...

A Fugacity Approach for Prediction of Phase Equilibria of Methane Clathrate Hydrate in Structure H

In this communication, a thermodynamic model is presented to predict the dissociation conditions of structure H (sH) clathrate hydrates with methane as help gas. This approach is an extension of the Klauda and Sandler fugacity model (2000) for prediction of phase boundaries of sI and sII clathrate hydrates. The phase behavior of the water and hydrocarbon system is modeled using the Peng-Robinso...