Monte Carlo simulations of the separation of a binary gas mixture (CH4 + CO2) using hydrates

被引：19

作者：

Papadimitriou, Nikolaos I. ^{[1
,2
]}

Tsimpanogiannis, Ioannis N. ^{[1
,3
]}

Economou, Ioannis G. ^{[4
]}

Stubos, Athanassios K. ^{[1
]}

机构：

[1] Natl Ctr Sci Res Demokritos, Environm Res Lab, Aghia Paraskevi 15310, Greece

[2] Public Power Corp, Testing Res & Stand Ctr, Leontariou 9, Kantza 15351, Pallini, Greece

[3] Natl Ctr Sci Res Demokritos, Mol Thermodynam & Modelling Mat Lab, Aghia Paraskevi 15310, Greece

[4] Texas A&M Univ Qatar, Chem Engn Program, POB 23874, Doha, Qatar

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2018年 / 20卷 / 44期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; CLATHRATE HYDRATE FORMATION; CARBON-DIOXIDE; CO2; REMOVAL; FLUE-GAS; PHASE-EQUILIBRIUM; METHANE; WATER; HYDROGEN; CAPTURE;

D O I：

10.1039/c8cp02050g

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：

The current study employs Grand Canonical Monte Carlo simulations in order to calculate the process efficiency of separating CH4 + CO2 gas mixtures by utilizing structure sI clathrate hydrates. The temperature and pressure conditions examined in the current study resemble those used in industry. The simulation results are compared with experimental measurements and very good agreement is found. In addition, hydrate cage occupancies are compared with experimental measurements and calculations using a commercial simulator. Excellent agreement is found only for the case of large cages, while for the case of small cages significant disagreement is observed.

引用

页码：28026 / 28038

页数：13

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