291
Views
1
CrossRef citations to date
0
Altmetric
Research Article

Simulation study on the adsorption characteristics of CO2 and CH4 by oxygen-containing functional groups on coal surface

, ORCID Icon, , &
Pages 3709-3719 | Received 18 Jan 2022, Accepted 12 Apr 2022, Published online: 28 Apr 2022

References

  • Dang, Y., L. Zhao, X. Lu, J. Xu, P. Sang, S. Guo, H. Zhu, and W. Guo. 2017. Molecular simulation of CO2/CH4 adsorption in brown coal: Effect of oxygen-, nitrogen-, and sulfur-containing functional groups. Applied Surface Science 423:33–42. doi:10.1016/j.apsusc.2017.06.143.
  • Gao, D. M., H. Lin, J. R. Wang, and D. Zheng. 2020. Molecular simulation of gas adsorption characteristics and diffusion in micropore of lignite. Fuel 269:117443. doi:10.1016/j.fuel.2020.117443.
  • Gensterblum, Y., A. Merkel, A. Busch, and B. M. Krooss. 2013. High-pressure CH4 and CO2 sorption isotherms as a function of coal maturity and the influence of moisture. International Journal of Coal Geology 118:45–57. doi:10.1016/j.coal.2013.07.024.
  • Kandagal, V. S., A. Pathak, and K. G. Ayappa. 2012. Adsorption on edge-functionalized bilayer graphene nanoribbons: assessing the role of functional groups in methane uptake. The Journal of Physical Chemistry C 116 (44):23394–403. doi:10.1021/jp307039m.
  • Karasawa, N., and W. A. Goddard. 1992. Force fields, structures, and properties of polyvinylidene fluoride crystal. Macromolecules 25:7268–81. doi:10.1021/ma00052a031.
  • Li, S. G., Y. Bai, H. F. Lin, C. M. Shu, M. Yan, and W. B. Lai. 2019. Molecular simulation of adsorption of gas in coal slit model under the action of liquid nitrogen. Fuel 255:115775. doi:10.1016/j.fuel.2019.115775.
  • Li, B., and D. S. Su. 2014. The nucleophilicity of the oxygen functional groups on carbon materials: A DFT analysis. Chemistry - A European Journal 20 (26):7890–94. doi:10.1002/chem.201400347.
  • Lin, H., D. M. Gao, J. R. Wang, and D. Zheng. 2020. Adsorption simulation of open-ended single-walled carbon nanotubes for various gases. AIP Advances 10 (1):015338. doi:10.1063/1.5134142.
  • Meng, J., R. Zhong, S. Li, F. Yin, and B. Nie. 2018. Molecular model construction and study of gas adsorption of Zhaozhuang coal. Energy & Fuels 32 (9):9727–37. doi:10.1021/acs.energyfuels.8b01940.
  • Nosé, S. 1991. Constant temperature molecular dynamics methods. Progress of Theoretical Physics Supplement 103:1–46. doi:10.1143/PTPS.103.1.
  • Shahtalebi, A., P. Shukla, A. H. Farmahini, and S. K. Bhatia. 2015. Barriers to diffusion of CO2 in microporous carbon derived from silicon carbide. Carbon 88:1–15. doi:10.1016/j.carbon.2015.02.064.
  • Shi, G. Q., J. M. Qi, Y. M. Wang, and H. Y. Shen. 2021. Synergistic influence of noncationic surfactants on the wettability and functional groups of coal. Powder Technology 385:92–105. doi:10.1016/j.powtec.2021.02.056.
  • Song, Y., B. Jiang, and F. Lan. 2019. Competitive adsorption of CO2/N2/CH4 onto coal vitrinite macromolecular: Effects of electrostatic interactions and oxygen functionalities. Fuel 235:23–38. doi:10.1016/j.fuel.2018.07.087.
  • Wang, K., F. Du, and G. Wang. 2017a. The influence of methane and CO2 adsorption on the functional groups of coals: Insights from a Fourier transform infrared investigation. Journal of Natural Gas Science and Engineering 45:358–67. doi:10.1016/j.jngse.2017.06.003.
  • Wang, K., F. Du, and G. D. Wang. 2017b. Investigation of gas pressure and temperature effects on the permeability and steady-state time of Chinese anthracite coal: An experimental study. Journal of Natural Gas Science and Engineering 40:179–88. doi:10.1016/j.jngse.2017.02.014.
  • Xin, Y., G. D. Wang, F. Du, L. Z. Jin, and H. R. Gong. 2022. N2 injection to enhance coal seam gas drainage (N2-ECGD): Insights from underground field trial investigation. Energy 239:122247. doi:10.1016/j.energy.2021.122247.
  • You, J., L. Tian, C. Zhang, H. X. Yao, W. Dou, B. Fan, and S. Q. Hu. 2016. Adsorption behavior of carbon dioxide and methane in bituminous coal: A molecular simulation study. Chinese Journal of Chemical Engineering 24 (9):1275–82. doi:10.1016/j.cjche.2016.05.008.
  • Zhang, J., M. B. Clennell, K. Liu, D. N. Dewhurst, M. Pervukhina, and N. Sherwood. 2016. Molecular dynamics study of CO2 sorption and transport properties in coal. Fuel 177:53–62. doi:10.1016/j.fuel.2016.02.075.
  • Zhang, K. F., H. T. Liu, and G. P. Lei. 2020. Molecular simulation of the adsorption characteristics of methane in Zhaozhuang 3# coal. Chinese Science and Technology Paper 15 (1):94–99.
  • Zhang, Y., J. Zhang, Y. Li, S. Gao, Yang C, Shi, X. 2021. Oxidation characteristics of functional groups in relation to coal spontaneous combustion. ACS Omega 6 (11):7669–7679.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.