Journal
MOLECULAR SIMULATION
Volume 41, Issue 7, Pages 572-579Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2014.899698
Keywords
DFT; elastic modulus; carbon dioxide hydrate; methane hydrate; equation of state of solids
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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.
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