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The effect of vacancy defects on the adsorption of methane on calcite 104 surface

Berdiyorov G.R.; Elbashier E.; Carchini G.; Hussein I.A.; Sakhaee-Pour A. ( Elsevier Editora Ltda , 2021 , Article)

Density functional theory calculations are used to study the effect of vacancy defects (ionic Ca and charge neutral CO3) on the adsorption properties of CH4 molecule on different calcite surfaces. Both types of vacancy ...

Theoretical studies of methane adsorption on Silica-Kaolinite interface for shale reservoir application

Onawole A.T.; Nasser M.S.; Hussein I.A.; Al-Marri M.J.; Aparicio S. ( Elsevier B.V. , 2021 , Article)

Shale gas is mostly made up of methane and is currently being exploited in fulfilling the world's energy demands. Density Functional Theory (DFT) and Molecular Dynamics (MD) techniques are employed for understanding methane ...