Молекулярное моделирование бинарных газовых гидратов CO2/CH4, CO2/N2 и N2/CH4

Translated title of the contribution: Molecular Simulations of CO2/CH4, CO2/N2 and N2/CH4 Binary Mixed Hydrates

A. A. Sizova, S. A. Grintsevich, M. A. Kochurin, V. V. Sizov, E. N. Brodskaya

Research output: Contribution to journalArticlepeer-review

Abstract

Abstract: Grand canonical Monte Carlo simulations were performed to study the occupancy of structure I multicomponent gas hydrates by CO2/CH4, CO2/N2, and N2/CH4 binary gas mixtures with various compositions at a temperature of 270 K and pressures up to 70 atm. The presence of nitrogen in the gas mixture allows for an increase of both the hydrate framework selectivity to CO2 and the amount of carbon dioxide encapsulated in hydrate cages, as compared to the CO2/CH4 hydrate. Despite the selectivity to CH4 molecules demonstrated by N2/CH4 hydrate, nitrogen can compete with methane if the gas mixture contains at least 70% of N2.

Translated title of the contributionMolecular Simulations of CO2/CH4, CO2/N2 and N2/CH4 Binary Mixed Hydrates
Original languageRussian
Pages (from-to)372-378
Number of pages7
JournalColloid Journal
Volume83
Issue number3
DOIs
StatePublished - May 2021

Scopus subject areas

  • Surfaces and Interfaces
  • Physical and Theoretical Chemistry
  • Colloid and Surface Chemistry

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