Lattice Dynamics Study of the Thermal Expansion of C3H8-, CH4-, CF4-, CO2-, Xe-, and N2-Hydrates

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Lattice Dynamics Study of the Thermal Expansion of C₃H₈-, CH₄-, CF₄-, CO₂-, Xe-, and N₂-Hydrates. / Belosludov, Rodion V.; Zhdanov, Ravil K.; Bozhko, Yulia Y. et al.

In: Energy and Fuels, Vol. 34, No. 10, 15.10.2020, p. 12771-12778.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{66716a66c5884c20994839683ce2405a,

title = "Lattice Dynamics Study of the Thermal Expansion of C3H8-, CH4-, CF4-, CO2-, Xe-, and N2-Hydrates",

abstract = "The lattice dynamics method in the quasi-harmonic approximation has been used to study the thermal expansion of C3H8-, CH4-, CF4-, CO2-, Xe-, and N2-hydrates over a wide temperature range. By accounting for the anharmonic nature of interactions inside the hydrate, the model shows good agreement with the reported experimental data. The values of the thermal expansion coefficient for both the empty hydrate and hexagonal ice are smaller than for hydrates with enclathrated guests. The effect of guest size on the lattice parameter of clathrate hydrates in comparison with the lattice of ice Ih has been also investigated. It has been shown that the thermal expansion of the hydrate lattice depends on the cage structure, type and size of the guest, and the cage occupancy, including multiple occupancy. The lattice compression of the hydrate has been found after the inclusion of guest molecules into the large water cavities. In the high-temperature region, the lattice begins to expand relative to the lattice of the empty hydrate. In the case of the hydrate with cubic structure I, the filling of only small cavities results in significant volume expansion relative to the empty hydrate structure over the entire studied temperature range. This confirms the importance of large cage filling for stabilization of clathrate hydrate. ",

author = "Belosludov, {Rodion V.} and Zhdanov, {Ravil K.} and Bozhko, {Yulia Y.} and Gets, {Kirill V.} and Subbotin, {Oleg S.} and Yoshiyuki Kawazoe and Belosludov, {Vladimir R.}",

note = "Funding Information: V.R.B., K.V.G., R.K.Z., O.S.S. and Y.Y.B. thank the Russian Science Foundation under grant no 18-19-00124 hold at Novosibirsk State University for financial support for development of the thermal expansion calculation method for ices and hydrates. These authors also express their gratitude to the Nikolaev Institute of Inorganic Chemistry SB RAS for providing an access to the library. R.V.B., K.V.G., R.K.Z., and Y.Y.B. are grateful for the continuous support of the crew at the Center for Computer Materials Science at the Institute for Materials Research, Tohoku University, Sendai. R.V.B. and Y.K. are also thankful to the Ministry of Education, Culture Sports, Science, and Technology of Japan (grant no. 17H03122) for financial support. Y.K. is indebted to the HPCI project promoted by the RIST and is supported by the MEXT for the use of the supercomputer (project ID, hp140159). The authors are also thankful to Dr. T. M. Briere for carefully reading this manuscript. Publisher Copyright: {\textcopyright} Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",

year = "2020",

month = oct,

day = "15",

doi = "10.1021/acs.energyfuels.0c01872",

language = "English",

volume = "34",

pages = "12771--12778",

journal = "Energy & Fuels",

issn = "0887-0624",

publisher = "American Chemical Society",

number = "10",

}

RIS

TY - JOUR

T1 - Lattice Dynamics Study of the Thermal Expansion of C3H8-, CH4-, CF4-, CO2-, Xe-, and N2-Hydrates

AU - Belosludov, Rodion V.

AU - Zhdanov, Ravil K.

AU - Bozhko, Yulia Y.

AU - Gets, Kirill V.

AU - Subbotin, Oleg S.

AU - Kawazoe, Yoshiyuki

AU - Belosludov, Vladimir R.

N1 - Funding Information: V.R.B., K.V.G., R.K.Z., O.S.S. and Y.Y.B. thank the Russian Science Foundation under grant no 18-19-00124 hold at Novosibirsk State University for financial support for development of the thermal expansion calculation method for ices and hydrates. These authors also express their gratitude to the Nikolaev Institute of Inorganic Chemistry SB RAS for providing an access to the library. R.V.B., K.V.G., R.K.Z., and Y.Y.B. are grateful for the continuous support of the crew at the Center for Computer Materials Science at the Institute for Materials Research, Tohoku University, Sendai. R.V.B. and Y.K. are also thankful to the Ministry of Education, Culture Sports, Science, and Technology of Japan (grant no. 17H03122) for financial support. Y.K. is indebted to the HPCI project promoted by the RIST and is supported by the MEXT for the use of the supercomputer (project ID, hp140159). The authors are also thankful to Dr. T. M. Briere for carefully reading this manuscript. Publisher Copyright: © Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/10/15

Y1 - 2020/10/15

N2 - The lattice dynamics method in the quasi-harmonic approximation has been used to study the thermal expansion of C3H8-, CH4-, CF4-, CO2-, Xe-, and N2-hydrates over a wide temperature range. By accounting for the anharmonic nature of interactions inside the hydrate, the model shows good agreement with the reported experimental data. The values of the thermal expansion coefficient for both the empty hydrate and hexagonal ice are smaller than for hydrates with enclathrated guests. The effect of guest size on the lattice parameter of clathrate hydrates in comparison with the lattice of ice Ih has been also investigated. It has been shown that the thermal expansion of the hydrate lattice depends on the cage structure, type and size of the guest, and the cage occupancy, including multiple occupancy. The lattice compression of the hydrate has been found after the inclusion of guest molecules into the large water cavities. In the high-temperature region, the lattice begins to expand relative to the lattice of the empty hydrate. In the case of the hydrate with cubic structure I, the filling of only small cavities results in significant volume expansion relative to the empty hydrate structure over the entire studied temperature range. This confirms the importance of large cage filling for stabilization of clathrate hydrate.

AB - The lattice dynamics method in the quasi-harmonic approximation has been used to study the thermal expansion of C3H8-, CH4-, CF4-, CO2-, Xe-, and N2-hydrates over a wide temperature range. By accounting for the anharmonic nature of interactions inside the hydrate, the model shows good agreement with the reported experimental data. The values of the thermal expansion coefficient for both the empty hydrate and hexagonal ice are smaller than for hydrates with enclathrated guests. The effect of guest size on the lattice parameter of clathrate hydrates in comparison with the lattice of ice Ih has been also investigated. It has been shown that the thermal expansion of the hydrate lattice depends on the cage structure, type and size of the guest, and the cage occupancy, including multiple occupancy. The lattice compression of the hydrate has been found after the inclusion of guest molecules into the large water cavities. In the high-temperature region, the lattice begins to expand relative to the lattice of the empty hydrate. In the case of the hydrate with cubic structure I, the filling of only small cavities results in significant volume expansion relative to the empty hydrate structure over the entire studied temperature range. This confirms the importance of large cage filling for stabilization of clathrate hydrate.

UR - http://www.scopus.com/inward/record.url?scp=85096620739&partnerID=8YFLogxK

U2 - 10.1021/acs.energyfuels.0c01872

DO - 10.1021/acs.energyfuels.0c01872

M3 - Article

AN - SCOPUS:85096620739

VL - 34

SP - 12771

EP - 12778

JO - Energy & Fuels

JF - Energy & Fuels

SN - 0887-0624

IS - 10

ER -

ID: 26136923