Modeling of n -Alkanes on Calcite/Dolomite by Molecular Dynamics Simulations and First-Principles Calculations

Huifang Li, Hakkim Vovusha, Sitansh Sharma, Nirpendra Singh, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Using a combination of molecular dynamics simulations and first-principles calculations, the interaction of n-alkanes with {101⎯⎯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.
Original languageEnglish (US)
Pages (from-to)2100226
JournalAdvanced Theory and Simulations
DOIs
StatePublished - Aug 8 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-08-11
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.

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