Research output: Contribution to journal › Article › peer-review
Influence of N₂ on Formation Conditions and Guest Distribution of Mixed CO₂ + CH₄ Gas Hydrates. / Belosludov, Vladimir R.; Bozhko, Yulia Yu; Subbotin, Oleg S. et al.
In: Molecules, Vol. 23, No. 12, 3336, 15.12.2018.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Influence of N₂ on Formation Conditions and Guest Distribution of Mixed CO₂ + CH₄ Gas Hydrates
AU - Belosludov, Vladimir R.
AU - Bozhko, Yulia Yu
AU - Subbotin, Oleg S.
AU - Belosludov, Rodion V.
AU - Zhdanov, Ravil K.
AU - Gets, Kirill V.
AU - Kawazoe, Yoshiyuki
N1 - Publisher Copyright: © 2018 by the authors.
PY - 2018/12/15
Y1 - 2018/12/15
N2 - 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.
AB - 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.
KW - Computer modeling
KW - Gas separation
KW - Greenhouse gases
KW - Lattice dynamic
KW - Mixed gas hydrates
KW - Nitrogen/chemistry
KW - Computer Simulation
KW - Carbon Dioxide/chemistry
KW - Ice
KW - Water/chemistry
KW - Pressure
KW - Methane/chemistry
KW - greenhouse gases
KW - STABILITY
KW - PHASE-EQUILIBRIA
KW - RECOVERY
KW - METHANE
KW - N-2-CLATHRATE
KW - WATER
KW - STORAGE
KW - computer modeling
KW - lattice dynamic
KW - mixed gas hydrates
KW - gas separation
KW - CLATHRATE HYDRATE FORMATION
KW - GAS
KW - CARBON-DIOXIDE
UR - http://www.scopus.com/inward/record.url?scp=85058733302&partnerID=8YFLogxK
U2 - 10.3390/molecules23123336
DO - 10.3390/molecules23123336
M3 - Article
C2 - 30558336
AN - SCOPUS:85058733302
VL - 23
JO - Molecules
JF - Molecules
SN - 1420-3049
IS - 12
M1 - 3336
ER -
ID: 17928348