Browsing Gas Processing Center by Subject "molecular analysis"
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Ab initio molecular dynamics study of the interlayer and micropore structure of aqueous montmorillonite clays
( Elsevier Ltd , 2015 , Article)Ab initio molecular dynamics simulations have been performed to gain an understanding of the interfacial microscopic structure and reactivity of fully hydrated clay edges. The models studied include both micropore and ... -
Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery
( Elsevier B.V. , 2021 , Article)In this work, the interaction of methane and carbon dioxide on α-quartz with surface 001, with a siloxane termination (dense) surface was investigated by means of Ab-Initio Molecular Dynamics. Different temperatures were ...