Influence of N₂ on Formation Conditions and Guest Distribution of Mixed CO₂ + CH₄ Gas Hydrates

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 str...

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Published inMolecules (Basel, Switzerland) Vol. 23; no. 12; p. 3336
Main Authors Belosludov, Vladimir R, Bozhko, Yulia Yu, Subbotin, Oleg S, Belosludov, Rodion V, Zhdanov, Ravil K, Gets, Kirill V, Kawazoe, Yoshiyuki
Format Journal Article
LanguageEnglish
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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.
AbstractList 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.
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 CO 2 + CH 4 and CO 2 + CH 4 + N 2 gas hydrates. In all considered systems with and without N 2 , at high and medium content of CO 2 in the gas phase, we found that CO 2 was more favorable in occupying clathrate hydrate cavities than CH 4 or N 2 . The addition of N 2 to the gas phase increased the ratio concentration of CO 2 in comparison with the concentration of CH 4 in clathrate hydrates and made gas replacement more effective. The mole fraction of CO 2 in the CO 2 + CH 4 + N 2 gas hydrate rapidly increased with the growth of its content in the gas phase, and the formation pressure of the CO 2 + CH 4 + N 2 gas hydrate rose in comparison to the formation pressure of the CO 2 + CH 4 gas hydrate. The obtained results agreed with the known experimental data for simple CH 4 and CO 2 gas hydrates and the mixed CO 2 + CH 4 gas hydrate.
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.
Author Bozhko, Yulia Yu
Belosludov, Vladimir R
Kawazoe, Yoshiyuki
Belosludov, Rodion V
Gets, Kirill V
Zhdanov, Ravil K
Subbotin, Oleg S
AuthorAffiliation 1 Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090, Russia; bel@niic.nsc.ru (V.R.B.); subbot@niic.nsc.ru (O.S.S.); rav@niic.nsc.ru (R.K.Z.); gets@niic.nsc.ru (K.V.G.)
5 SRM institute of Science and Technology, Kattankulathur 603203, India
4 New Industry Hatchery Center, Tohoku University, Sendai 980-8579, Japan; kawazoe@e-workshop.co.jp
3 Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan; rodion@imr.tohoku.ac.jp
2 Department of Physics, Novosibirsk State University, Pirogova Str. 2, Novosibirsk 630090, Russia
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  organization: SRM institute of Science and Technology, Kattankulathur 603203, India. kawazoe@e-workshop.co.jp
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Issue 12
Keywords greenhouse gases
computer modeling
lattice dynamic
mixed gas hydrates
gas separation
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SubjectTerms Carbon dioxide
Carbon dioxide concentration
computer modeling
Flue gas
Gas hydrates
Gas mixtures
gas separation
greenhouse gases
Hydrates
Hydrocarbons
lattice dynamic
Methane
mixed gas hydrates
Molecular modelling
Molecular structure
Natural gas
Nitrogen
Occupancy
Permafrost
Phase transitions
Sediments
Solid solutions
Vapor phases
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Title Influence of N₂ on Formation Conditions and Guest Distribution of Mixed CO₂ + CH₄ Gas Hydrates
URI https://www.ncbi.nlm.nih.gov/pubmed/30558336
https://www.proquest.com/docview/2582834191
https://search.proquest.com/docview/2158249660
https://pubmed.ncbi.nlm.nih.gov/PMC6320979
https://doaj.org/article/0295f36544e44a1a85e346dab1a6f205
Volume 23
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