Citation: WEN Bo-Yao, SUN Cheng-Zhen, BAI Bo-Feng. Molecular Dynamics Simulation of the Separation of CH₄/CO₂ by Nanoporous Graphene[J]. Acta Physico-Chimica Sinica, ;2015, 31(2): 261-267. doi: 10.3866/PKU.WHXB201411271 shu

Molecular Dynamics Simulation of the Separation of CH₄/CO₂ by Nanoporous Graphene

1.
State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an 710049, P. R. China

Received Date: 29 September 2014
Available Online: 27 November 2014
Fund Project: 国家自然科学基金创新群体(51121092) (51121092)国家杰出青年科学基金(51425603)资助项目 (51425603)

The processes involved in the separation of gaseous CH₄/CO₂ mixtures using a nanoporous graphene membrane were simulated using a molecular dynamics method, and the effects of three functional modifications (i.e., N/H, all H, and N/―CH₃ modifications) in the nanopores were analyzed. The results showed that the gas molecules could form an adsorption layer on the surface of the graphene. The adsorption intensity of the CO₂ molecules was higher than that of the CH₄ molecules. The functional modifications in the nanopores not only reduced the permeable area, but also improved the adsorption intensity of the gas molecules by changing the potential distribution of atoms at the edge of nanopores, and therefore affecting the permeability and selectivity of the gas mixture being separated by the nanoporous graphene membranes. Furthermore, the permeability of the CO₂ molecules was as high as 10⁶ GPU (1 GPU=3.35×10^-10 mol·s^-1·m^-2·Pa^-1), which was far greater than those of the existing polymer gas separation membranes. These results therefore demonstrate that nanoporous graphene membranes could be used in an extensive range of applications in industrial gas separation processes, such as natural gas processing and CO₂ capture.
- Nanoporous graphene,
- Separation membrane,
- Molecular dynamics,
- Functional modification
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沈阳化工大学材料科学与工程学院沈阳 110142

Molecular Dynamics Simulation of the Separation of CH4/CO2 by Nanoporous Graphene

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通讯作者: 陈斌, bchen63@163.com

Molecular Dynamics Simulation of the Separation of CH₄/CO₂ by Nanoporous Graphene