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论文类型： 期刊论文

发表时间： 2015-09-02

发表刊物： MOLECULAR SIMULATION

收录刊物： SCIE、EI

卷号： 41

期号： 13

页面范围： 1086-1094

ISSN号： 0892-7022

关键字： gas hydrate; dissociation; molecular dynamics

摘要： 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.