Separation of CF4/N2, C2F6/N2, and SF6/N2 Mixtures in Amorphous Activated Carbons Using Molecular Simulations

Xuan Peng (Corresponding author), Jose Manuel Vicent-Luna, Qibing Jin

Research output: Contribution to journalArticleAcademicpeer-review

16 Citations (Scopus)


The capture and separation of CF4, C2F6, and SF6 and their mixtures containing nitrogen is a challenging process. To solve this, we propose the use of saccharose coke-based carbons as membranes for the adsorption and separation of these gases. By means of advanced techniques of Monte Carlo and molecular dynamics simulations, we have studied the adsorption and diffusion of CF4, C2F6, and SF6 as well as their mixtures with nitrogen in three HRMC carbon models, namely, CS400, CS1000, and CS1000a. We have computed the adsorption isotherms of the single components and the heat of adsorption as a function of the adsorbed concentration. We have also calculated the competitive adsorption of fluoride molecules and nitrogen at two different molar fractions, 0.1 and 0.9. We have computed the transport properties of the adsorbed gases in terms of the self-diffusivities and corrected diffusivities. The performance of the membranes for the targeted separations has been characterized by the calculation of the permselectivity. Our results indicate that the activated amorphous carbon CS1000a is an efficient adsorbent for the capture of the fluoride adsorbates as well as their purification from nitrogen-based mixtures.

Original languageEnglish
Pages (from-to)20044-20055
Number of pages12
JournalACS Applied Materials and Interfaces
Issue number17
Publication statusPublished - 29 Apr 2020


  • adsorption
  • amorphous carbons
  • fluoride
  • molecular simulations
  • separation


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