Structural, energetic and thermodynamic properties of some anionic surfactants performed by DFT calculations. Impact on their adsorption on clays.

A. Benahmed, N. Benbrahim, F. Debab, Z. Zizi


Calculations by functional density theory (DFT) at the level B3LYP/6-311G (d,p) were performed, to optimize the geometry of Sodium Dodecyl Sulfonic Acid (DSA), Sodium Dodecyl Sulfonate (DSNS), Sodium Dodecyl Sulfate (SDS), Sodium Dodecyl Benzene Sulfonate (SDBS) and Dodecyl Benzene Sulfonic Acid (DBSA) to determine their structural, energetic and thermodynamics parameters. The results obtained provided a rich database for the surfactants studied. The second part of this work is to determine the pollutants sizes in order to explore the possibilities of their adsorption on natural and modified montmorillonite (Mt (natural), Mt (Na), Mt (Ca), Mt (K) and Mt (Mg)). The results showed that the above pollutants cannot be adsorbed in the interlayer space of Mt (K) and Mt (Na). However, DSA can fit in the interlayer spaces of Mt(natural, MT (Ca)  and MT (Mg). SDS can fit in MT (Ca) and MT (Mg) interlayer spaces. While DSNS can be adsorbed only in MT (Ca) interlayer space. However SDBA and SDBS could not be adsorbed on any of the studied clays.  Molecular orbital calculations, HOMO and LUMO showed that these surfactants have a high reactivity and promote electrophilic interaction with the adsorbent. Thermodynamics data confirm the high reactivity of the studied surfactants and provide an important database.

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