Modeling of n‐Alkanes on Calcite/Dolomite by Molecular Dynamics Simulations and First‐Principles Calculations. Issue 9 (8th August 2021)

• Record Type: Journal Article
• Authors: Li, Huifang; Vovusha, Hakkim; Sharma, Sitansh; Singh, Nirpendra; Schwingenschlögl, Udo
• Is Part Of: Advanced theory and simulations. Volume 4:Issue 9(2021)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-08-08
• Subjects: calcite -- density distribution -- dolomite -- n‐dodecane -- n‐hexane -- order parameter; Science -- Simulation methods -- Periodicals; Science -- Methodology -- Periodicals; Engineering -- Simulation methods -- Periodicals; Engineering -- Methodology -- Periodicals; 507.21
• DOI: 10.1002/adts.202100226
• Languages: English
• ISSNs: 2513-0390

Abstract

Abstract: Using a combination of molecular dynamics simulations and first‐principles calculations, the interaction of n ‐alkanes with { 10 1 ¯ 4 } calcite/dolomite is investigated. It is observed that the n ‐alkane molecules align preferentially parallel to the interface, despite interaction by weak physisorption, and give rise to distinct adsorption layers. The ordering turns out to be more pronounced on calcite than dolomite due to a smaller average velocity of the n ‐alkane molecules. The observations are explained in terms of adsorption energies and charge transfers. The results show that functionalization is no prerequisite of structural ordering and a distinct mass density profile perpendicular to the interface. Abstract : The interaction of n ‐alkane molecules with calcite (CaCO3 ) and dolomite (MgCa(CO3 )2 ) is investigated. It is observed that the n ‐alkane molecules align preferentially parallel to the interface, despite interaction by weak physisorption, and give rise to distinct adsorption layers. The ordering turns out to be more pronounced on calcite than dolomite.