Free Energy Calculations for Identifying Efficient Promoter Molecules of Binary sH Hydrogen Clathrates

被引:6
|
作者
Atamas, Alexander A. [1 ]
Koudriachova, Marina V. [2 ]
de Leeuw, Simon W. [3 ]
Cuppen, Herma M. [1 ]
机构
[1] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands
[2] UCL, Dept Chem, London WC1E 6BT, England
[3] Leiden Univ, Gorlaeus Labs, Leiden Inst Chem, NL-2300 RA Leiden, Netherlands
来源
JOURNAL OF PHYSICAL CHEMISTRY C | 2014年 / 118卷 / 38期
基金
欧洲研究理事会;
关键词
PHASE-EQUILIBRIUM MEASUREMENTS; MONTE-CARLO CALCULATIONS; WATER CAVITIES; STRUCTURE-II; STORAGE; STABILITY; DYNAMICS; SIMULATIONS; CLUSTERS; PROGRAM;
D O I
10.1021/jp501249k
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
To determine the stabilizing effect of different promoter molecules on the clathrate, the Gibbs free energy of fully occupied binary sH hydrogen clathrates with secondary guest molecules in the large cages is calculated with Monte Carlo simulations. The small and medium cages of sH are occupied by one Hy guest molecule. Various promoter molecules enclathrated in the large cages are considered. Simulations are conducted in the pressure range of 250-1000 atm for temperatures ranging from 233 to 273 K. We investigate the effect of dipole moment and molecular size on the thermodynamic stability of sH hydrogen clathrate hydrate.
引用
收藏
页码:22211 / 22220
页数:10
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