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Indexed by:Journal Papers

Date of Publication:2015-09-02

Journal:MOLECULAR SIMULATION

Included Journals:SCIE、EI

Volume:41

Issue:13

Page Number:1086-1094

ISSN No.:0892-7022

Key Words:gas hydrate; dissociation; molecular dynamics

Abstract:Employing NPT molecular dynamics method with consistent valence force field, the dissociation processes of sI, sII and sH gas hydrates are simulated at different temperatures and at a constant pressure of 100MPa. The dissociation mechanisms of gas hydrates are revealed by analysing the structural snapshots, radial distribution functions and diffusion coefficients at different temperatures. As temperature increases, the diffusion rates of water molecules and guest molecules increase; thus the clathrate skeleton formed by water molecules with hydrogen bonds distorts and breaks down; meanwhile the guest molecules encapsulated in the water cavities are released. The size of guest molecules affects the dissociation behaviour of gas hydrate. In addition, the dissociation behaviour also relies on the structural phase of gas hydrates.