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2 Physicochemical Problems of Mineral Processing

2 2022

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Morphological analysis of organo-montmorillonites via MD simulations

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

Physicochemical Problems of Mineral Processing

2022

Vol. 58, iss. 5

art. no. 152499

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.

Modelling of selective retention of Cd-Ni ions from aqueous solutions by polymer enhanced ultrafiltration

Can Muhammed F., Arslan Fatma, Çelik Mehmet S.

Physicochemical Problems of Mineral Processing

2022

Vol. 58, iss. 5

art. no. 151913

Polymer enhanced ultrafiltration (PEUF) technique economically enables separation and/or retention of various heavy metal ions from aqueous solutions for environmental and engineering problems. Polyethylenimine as the water-soluble complexation agent utilized to interact with heavy metal ions of Cd and Ni as cations in ultrafiltration experiments were modeled with protonation data to understand the mechanism. Test runs showed that an enrichment coefficient (the ratio of Cd over Ni in permeate) up to 10 was obtained at pH 4.2 in the temperature range of 20-22oC, whereas full retention of both cations is possible above pH 5.0 and those results are highly compatible with the model developed.