Ab initio DFT study of structural and mechanical properties of methane and carbon dioxide hydrates

被引：38

作者：

Jendi, Zeina M. ^{[1
]}

Rey, Alejandro D. ^{[1
]}

Servio, Phillip ^{[1
]}

机构：

[1] McGill Univ, Dept Chem Engn, Montreal, PQ H3A 2B2, Canada

来源：

MOLECULAR SIMULATION | 2015年 / 41卷 / 07期

关键词：

DFT; elastic modulus; carbon dioxide hydrate; methane hydrate; equation of state of solids; GAS HYDRATE; 1ST-PRINCIPLES; PRESSURE;

D O I：

10.1080/08927022.2014.899698

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural and mechanical properties of methane and carbon dioxide hydrates were investigated using density functional theory simulations. Well-established equations of state of solids and exchange-correlation functionals were used for fitting the unit lattice total energy as a function of volume, and the full second-order elastic constants of these two gas hydrates were determined by energy-strain analyses. The polycrystalline elastic properties were also calculated from the unit lattice results. The final results for methane hydrate agree well with available experimental data and with other theoretical results. The two gas hydrates were found to be highly elastically isotropic, but they differed significantly in shear properties. The presented results for carbon dioxide hydrates are the first complete set reported so far. The results are a significant contribution to the ab initio material characterisation of gas hydrates required for ongoing fundamental studies and technological applications.

引用

页码：572 / 579

页数：8

共 32 条

[1] SECOND-ORDER ELASTIC CONSTANTS OF A SOLID UNDER STRESS
BARRON, THK
KLEIN, ML
[J]. PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1965, 85 (545P): : 523 - &
[2] Accuracy of equation-of-state formulations
Cohen, RE
Gülseren, O
Hemley, RJ
[J]. AMERICAN MINERALOGIST, 2000, 85 (02) : 338 - 344
[3] Van der Waals density functional for general geometries -: art. no. 246401
Dion, M
Rydberg, H
Schröder, E
Langreth, DC
Lundqvist, BI
[J]. PHYSICAL REVIEW LETTERS, 2004, 92 (24) : 246401 - 1
[4] Dynamical Properties of Hydrogen Sulphide Motion in its Clathrate Hydrate from Ab Initio and Classical Isobaric Isothermal Molecular Dynamics
English, Niall J.
Tse, John S.
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (23) : 6226 - 6232
[5] Density functional theory with London dispersion corrections
Grimme, Stefan
[J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2011, 1 (02) : 211 - 228
[6] A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Grimme, Stefan
Antony, Jens
Ehrlich, Stephan
Krieg, Helge
[J]. JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (15)
[7] Grimvall G., 1999, Thermophysical properties of materials
[8] The structure of deuterated methane-hydrate
Gutt, C
Asmussen, B
Press, W
Johnson, MR
Handa, YP
Tse, JS
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (11) : 4713 - 4721
[9] Elastic wave speeds and moduli in polycrystalline ice Ih, sI methane hydrate, and sII methane-ethane hydrate
Helgerud, M. B.
Waite, W. F.
Kirby, S. H.
Nur, A.
[J]. JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 2009, 114
[10] Mechanical and thermal properties of methane clathrate hydrates as an alternative energy resource
Huo, Hu
Liu, Yuan
Zheng, Zhaoyang
Zhao, Jijun
Jin, Changqing
Lv, Tianquan
[J]. JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY, 2011, 3 (06)

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