Influence of N2 on formation conditions and guest distribution of mixed CO2 + CH4 gas hydrates

Vladimir R. Belosludov, Yulia Yu Bozhko, Oleg S. Subbotin, Rodion V. Belosludov, Ravil K. Zhdanov, Kirill V. Gets, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

In this contribution, a method based on a solid solution theory of clathrate hydrate for multiple cage occupancy, host lattice relaxation, and guest-guest interactions is presented to estimate hydrate formation conditions of binary and ternary gas mixtures. We performed molecular modeling of the structure, guest distribution, and hydrate formation conditions for the CO2 + CH4 and CO2 + CH4 + N2 gas hydrates. In all considered systems with and without N2, at high and medium content of CO2 in the gas phase, we found that CO2 was more favorable in occupying clathrate hydrate cavities than CH4 or N2. The addition of N2 to the gas phase increased the ratio concentration of CO2 in comparison with the concentration of CH4 in clathrate hydrates and made gas replacement more effective. The mole fraction of CO2 in the CO2 + CH4 + N2 gas hydrate rapidly increased with the growth of its content in the gas phase, and the formation pressure of the CO2 + CH4 + N2 gas hydrate rose in comparison to the formation pressure of the CO2 + CH4 gas hydrate. The obtained results agreed with the known experimental data for simple CH4 and CO2 gas hydrates and the mixed CO2 + CH4 gas hydrate.

Original languageEnglish
Article number3336
JournalMolecules
Volume23
Issue number12
DOIs
Publication statusPublished - 2018 Dec 15

Keywords

  • Computer modeling
  • Gas separation
  • Greenhouse gases
  • Lattice dynamic
  • Mixed gas hydrates

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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