Morphological analysis of organo-montmorillonites via MD simulations

• Autorzy: Karataş Deniz , Tekin Adem , Can Muhammed F. , Xu Zhenghe , Çelik Mehmet S.

Identyfikatory

DOI

10.37190/ppmp/152499

• Języki publikacji: EN

Abstrakty

EN

Adsorption on clay surfaces has been studied intensively in recent years. The most curious subject of these studies, which are generally experimental, is how the surfactants are adsorbed at the atomic level to the surface. In this study, the adsorption of quaternary amine salt (tetradecyl dimethyl ethyl benzyl ammonium chloride–TDEBAC) to sodium montmorillonite (Na-MMT) with various cation exchange capacities (CEC) was investigated by using Molecular Dynamics (MD) simulation. In the simulations, as in the experimental studies, it was revealed that the surfactants were both adsorbed on to basal surfaces and settled between the layers. From the morphological analysis obtained from MD simulations, it was calculated that the inter-molecular interaction between the layers was higher than on the basal surface. For example, for the model with 118 CEC motif, the binding energy of all three surfactants in the models with the hydrophilic heads facing the same direction was calculated as -678.18 kcal/mol at the basal surface, while this value was found to be -688.90 kcal/mol in the interlayer. The more striking result is that in the simulations made by turning the head of the middle one of the three surfactants towards the tails of the right and left ones, only -34.86 kcal/mol binding energy was calculated on the basal surface, while this value was -525.63 kcal/mol in the interlayer. As compared middle reversed surfactant models with the same direction ones, despite increased CEC the intermolecular interaction decreased for the basal surface, but the interaction increased between the layers.

Słowa kluczowe

EN

organo-montmorillonite; tetradecyl dimethyl ethyl benzyl ammonium chloride; molecular dynamics simulation; cation exchange capacity; binding energy

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Physicochemical Problems of Mineral Processing
• Rocznik: 2022
• Tom: Vol. 58, iss. 5
• Strony: art. no. 152499
• Opis fizyczny: Bibliogr. 40 poz., rys., wykr.

Twórcy

autor

Karataş Deniz

• Istanbul Technical University, Mineral Processing Engineering Department, 34469, Maslak, Istanbul, Turkey
• Department of Chemical and Materials Engineering University of Alberta, Edmonton, Alberta, Canada, T6G 2G6

autor

Tekin Adem

• Informatics Institute, Istanbul Technical University, 34469 Maslak, Istanbul, Turkey

autor

Can Muhammed F.

• Afyonkocatepe University, Engineering Faculty, Mining Engineering Dept., 03200, Afyonkarahisar, Turkey
• Department of Chemical and Materials Engineering University of Alberta, Edmonton, Alberta, Canada, T6G 2G6

autor

Xu Zhenghe

• Department of Chemical and Materials Engineering University of Alberta, Edmonton, Alberta, Canada, T6G 2G6

autor

Çelik Mehmet S.

• Istanbul Technical University, Mineral Processing Engineering Department, 34469, Maslak, Istanbul, Turkey

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Uwagi

Opracowanie rekordu ze środków MEiN, umowa nr SONP/SP/546092/2022 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2022-2023).