Citation: LEI Guang-Ping, LIU Chao, XIE Hui. Molecular Simulation of Adsorption and Separation Performances for CO₂/CH₄ Mixtures in Graphene/Nanotube Hybrid Structures[J]. Acta Physico-Chimica Sinica, ;2015, 31(4): 660-666. doi: 10.3866/PKU.WHXB201501291 shu

Molecular Simulation of Adsorption and Separation Performances for CO₂/CH₄ Mixtures in Graphene/Nanotube Hybrid Structures

1.
Key Laboratory of Low-Grade Energy Utilization Technologies and Systems of Ministry of Education, Chongqing University, Chongqing 400030, P. R. China

Received Date: 24 September 2014
Available Online: 29 January 2015
Fund Project: 国家自然科学基金(51206195)资助项目 (51206195)

The adsorption and separation behaviors of CO₂ and CH₄ binary mixture in graphene/nanotube hybrid structures (GNHSs) are investigated by grand canonical Monte Carlo (GCMC) combined with molecular dynamics (MD) simulations. CO₂ is preferentially adsorbed in the adsorbents. Compared with a (6, 6) SWCNT (single walled carbon nanotube), GNHSs show improved separation performance. As the temperature rises, the loading of CO₂ reduces rapidly while the loading of CH₄ first increases before being reduced. Finally, the kinetic parameters of CO₂ and CH₄, such as self-diffusivity and residence time, are calculated by MD simulation. The CO₂ molecules diffusing in the GNHS need to overcome a higher barrier relative to that for CH₄. The diffusion of the two components in the adsorption layer outside of adsorbent also influences the separation of the mixture.
- Graphene/nanotube hybrid structure,
- Adsorption isotherm,
- Residence time,
- Adsorption selectivity,
- Adsorption coefficient
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沈阳化工大学材料科学与工程学院沈阳 110142

Molecular Simulation of Adsorption and Separation Performances for CO2/CH4 Mixtures in Graphene/Nanotube Hybrid Structures

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Molecular Simulation of Adsorption and Separation Performances for CO₂/CH₄ Mixtures in Graphene/Nanotube Hybrid Structures