Molecular simulations on diameter effect of carbon nanotube for separation of CO2/CH4

被引：0
作者：
机构：
[1] State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, Jiangsu
[2] Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh
来源：
Lü, L. (linghonglu@njtech.edu.cn) | 1736年 / Materials China卷 / 65期
关键词：
Biogas; Carbon nanotube; Molecular simulation; Selectivity; Self-diffusion; Separation;
D O I：
10.3969/j.issn.0438-1157.2014.05.025
中图分类号：
学科分类号：
摘要：
Biomethane route has large potential in emission reduction and energy saving. One of the key issues is separation of biogas in operating conditions of 333 K and 0.1 MPa. Grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics simulations (EMD) were used to compute adsorption loadings and self-diffusivities of CH4/CO2 at various diameters of carbon nanotube (CNT) bundles. Single component and equimolar gases were simulated. CO2 always had larger adsorption loading and diffusion coefficient than CH4 as the result of relatively strong interaction between CO2 molecules and tube walls, due to the confined capacity. The permselectivity reached a maximum in closely 1 nm, and under such conditions the separation process was controlled by adsorption rather than diffusion. © All Rights Reserved.
引用
收藏
页码：1736 / 1742
页数：6
相关论文
共 27 条
  • [1] Liu C., Lu X., Carbon reduction pattern in China: comparison of CCS and biomethane route, CIESC Journal, 64, 1, pp. 7-10, (2013)
  • [2] Luo G., Angelidaki I., Co-digestion of manure and whey for in situ biogas upgrading by the addition of H<sub>2</sub>: process performance and microbial insights, Applied Microbiology and Biotechnology, 97, pp. 1373-1381, (2013)
  • [3] Weiland P., Biogas production: current state and perspectives, Applied Microbiology and Biotechnology, 85, pp. 849-860, (2010)
  • [4] Yang H., Xu Z., Fan M., Gupta R., Slimane R.B., Bland A.E., Wright I., Progress in carbon dioxide separation and capture: a review, Journal of Environmental Sciences, 20, pp. 14-27, (2008)
  • [5] Freeman B.D., Basis of permeability/selectivity tradeoff relations in polymeric gas separation membranes, Macromolecules, 32, pp. 375-380, (1999)
  • [6] Iijima S., Helical microtubules of graphitic carbon, Nature, 354, pp. 56-58, (1991)
  • [7] Krishna R., Van Baten J.M., Using molecular simulations for screening of zeolites for separation of CO<sub>2</sub>/CH<sub>4</sub> mixtures, Chemical Engineering Journal, 133, pp. 121-131, (2007)
  • [8] Babarao R., Hu Z., Jiang J., Chempath S., Sandler S.I., Storage and separation of CO<sub>2</sub> and CH<sub>4</sub> in silicalite, C168 schwarzite, and IRMOF(I): A comparative study from Monte Carlo simulation, Langmuir, 23, pp. 659-666, (2007)
  • [9] Chen H., Sholl D.S., Rapid diffusion of CH<sub>4</sub>/H<sub>2</sub> mixtures in single-walled carbon nanotubes, Journal of the American Chemical Society, 126, pp. 7778-7779, (2004)
  • [10] Hicks J.M., Desgranges C., Delhommelle J., Characterization and comparison of the performance of IRMOF-1, IRMOF-8, and IRMOF-10 for CO<sub>2</sub> adsorption in the subcritical and supercritical regimes, The Journal of Physical Chemistry C, 116, pp. 22938-22946, (2012)
123