Ion Distributions in Water/Graphene Interface: A Molecular Dynamics Study

• Autorzy: Dweik J. , Koabaz M. , Younis J. , Ghaddar A.

Identyfikatory

DOI

10.12921/cmst.2021.0000006

• Języki publikacji: EN

Abstrakty

EN

Classical Molecular Dynamics (MD) with a non-polarizable force field is used to quantify the ion size effect on structure and dynamics of the confined electrolyte solution by considering the series of sodium halides (NaX with X = = F, Cl, Br, and I). Ions and water transport were simulated through a rigid and neutral atomistic carbon wall (graphene). The results showed that the solid surface has a major effect on the ion distribution in nano-aqueous solutions near interfaces. Cl, Br, and I tend to be repelled from the regions where the density of water is high, while F was found to be significantly solvated by water. Due to confinement, the dynamical properties of the electrolyte solution were also observed on the anions and cations pairing through determining the self-diffusion coefficient.

Słowa kluczowe

EN

surface effect; ions size; graphene wall; molecular dynamics

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2021
• Tom: Vol. 27, No. 1
• Strony: 29--35
• Opis fizyczny: Bibliogr. 34 poz., rys.

Twórcy

autor

Dweik J.

• Lebanese University Faculty of Science, Physics Department Section 5, Nabatieh, Lebanon
• Jinan University Lebanon

autor

Koabaz M.

• Lebanese University Faculty of Science, Physics Department Section 5, Nabatieh, Lebanon
• Jinan University Lebanon

autor

Younis J.

• Jinan University Lebanon

autor

Ghaddar A.

• Lebanese University Faculty of Science, Physics Department Section 5, Nabatieh, Lebanon

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2021).