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• W4380049193 endingPage "22025" @default.
• W4380049193 startingPage "22018" @default.
• W4380049193 abstract "The investigation on the mechanical properties of clathrate hydrate is closely related to the exploitation of hydrates and gas transportation. In this article, the structural and mechanical properties of some nitride gas hydrates were studied using DFT calculations. First, the equilibrium lattice structure is obtained by geometric structure optimization; then, the complete second-order elastic constant is determined by energy-strain analysis, and the polycrystalline elasticity is predicted. It is found that the NH3, N2O, and NO hydrates all have high elastic isotropy but are different in shear characteristics. This work may lay a theoretical foundation for studying the structural evolution of clathrate hydrates under the mechanical field." @default.
• W4380049193 created "2023-06-10" @default.
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• W4380049193 date "2023-06-08" @default.
• W4380049193 modified "2023-10-15" @default.
• W4380049193 title "Ab Initio Studies of Structural and Mechanical Properties of NH₃, NO, and N₂O Hydrates" @default.
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• W4380049193 doi "https://doi.org/10.1021/acsomega.3c02063" @default.
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