A theory of lattice distortion in gas hydrates

被引：83

作者：

Zele, SR ^{[1
]}

Lee, SY ^{[1
]}

Holder, GD ^{[1
]}

机构：

[1] Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1999年 / 103卷 / 46期

关键词：

D O I：

10.1021/jp9917704

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Constant pressure molecular dynamic simulations of gas hydrates with guests of different size indicate that the equilibrium cell volume increases with guest size. The effect of lattice stretching due to guest size on the reference chemical potential difference between the empty lattice and water is calculated, and a new thermodynamic model with a guest dependent reference chemical potential difference, Delta mu degrees, is used for predicting the equilibrium conditions for single component (one gas + water) gas hydrates and multicomponent gas hydrates. This model avoids potential parameter adjustment (fitting) for prediction of equilibrium conditions. A relationship for obtaining the reference chemical potential difference for multicomponent gas hydrates (mixture gas hydrates) from the hydrate phase composition is proposed.

引用

页码：10250 / 10257

页数：8

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