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

doi:10.1002/adts.202100226

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 journal › Article › peer-review

5 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 language	English (US)
Pages (from-to)	2100226
Journal	Advanced Theory and Simulations
DOIs	https://doi.org/10.1002/adts.202100226
State	Published - 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.

Access to Document

10.1002/adts.202100226

Cite this

@article{c5d2b891f2ca46cfaeb87dbf7ac8dc52,

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

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.",

author = "Huifang Li and Hakkim Vovusha and Sitansh Sharma and Nirpendra Singh and Udo Schwingenschl{\"o}gl",

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.",

year = "2021",

month = aug,

day = "8",

doi = "10.1002/adts.202100226",

language = "English (US)",

pages = "2100226",

journal = "Advanced Theory and Simulations",

issn = "2513-0390",

publisher = "Wiley-VCH Verlag",

}

TY - JOUR

T1 - Modeling of n -Alkanes on Calcite/Dolomite by Molecular Dynamics Simulations and First-Principles Calculations

AU - Li, Huifang

AU - Vovusha, Hakkim

AU - Sharma, Sitansh

AU - Singh, Nirpendra

AU - Schwingenschlögl, Udo

N1 - 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.

PY - 2021/8/8

Y1 - 2021/8/8

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/670542

UR - https://onlinelibrary.wiley.com/doi/10.1002/adts.202100226

U2 - 10.1002/adts.202100226

DO - 10.1002/adts.202100226

M3 - Article

SN - 2513-0390

SP - 2100226

JO - Advanced Theory and Simulations

JF - Advanced Theory and Simulations

ER -

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

Abstract

Bibliographical note

Access to Document

Other files and links

Fingerprint

Cite this