Adsorption of quaternary ammonium salt hydrophobic modifiers on the α-quartz (001) surface : a density functional theory study

• Autorzy: Liu Chunfu , Wang Weitao , Wang Han , Zhu Chenyu , Ren Bao

Identyfikatory

DOI

10.37190/ppmp/170260

• Języki publikacji: EN

Abstrakty

EN

To investigate the adsorption mechanism of quaternary ammonium salt on the α-quartz (001) surface, the adsorption models of hydrophobic modifiers 1231, 1431, 1631 and 1831 were constructed and simulated using the density functional theory (DFT). Results indicate that the adsorption energy of quaternary ammonium salt increases with the increase of carbon chain length, and the adsorption energy reaches the maximum at 18 carbon atoms; however, the adsorption capacity of 1631 is weak owing to the carbon chain deflection. Based on the Mulliken bond population analysis, reagent 1831 has the strongest interaction with α-quartz (001) surface compared with 1231, 1431 and 1631; and during the adsorption process, charge transfer and electrostatic attraction occur between the reagent and α-quartz (001) surface with similar degrees of charge transfer observed. This study emphasizes that electrostatic attraction plays a key role in the adsorption process, while the week hydrogen bonding plays a secondary role.

Słowa kluczowe

EN

α-quartz (001) surface; quaternary ammonium salt; density functional theory; adsorption mechanism

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Physicochemical Problems of Mineral Processing
• Rocznik: 2023
• Tom: Vol. 59, iss. 3
• Strony: art. no. 170260
• Opis fizyczny: Bibliogr. 39 poz., rys., tab., wykr.

Twórcy

autor

Liu Chunfu

• Department of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China

autor

Wang Weitao

• Department of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China

autor

Wang Han

• Department of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China

autor

Zhu Chenyu

• Department of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China

autor

Ren Bao

• Department of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa nr SONP/SP/546092/2022 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2024).