Determination of QSAR properties of textile dyes and their adsorption on novel carbonaceous adsorbents

作者：Aguayo Villarreal I A; Hernandez Montoya V^*; Rangel Vazquez N A; Montes Moran M A

来源：Journal of Molecular Liquids, 2014, 196: 326-333.

DOI：10.1016/j.molliq.2014.04.008

• Adsorption
• Activated carbon
• Dyes
• Molecular simulation
• QSAR properties

Two carbons prepared from pecan nut shells were used to remove two dyes, namely acid blue 74 and reactive blue 4, from aqueous solutions. Adsorption kinetic and equilibrium studies were carried out in batch systems, whereas adsorption breakthrough curves for the different dye/carbon systems were obtained in packed bed configuration. Carbons obtained by carbonization of pecan nut shells impregnated with calcium chloride were the most efficient adsorbent for the removal of the two dyes. The adsorption of both dyes was mainly restricted to the external surface of the material. Carbon samples were characterized using elemental analysis, Fourier Transform Infrared Spectroscopy, nitrogen adsorption isotherms at 77 K. X-ray diffraction and Scanning Electron Spectroscopy. In addition, molecular modeling tools (QSAR methodology) were used to calculate different properties of the dyes including molecular electrostatic potentials. An adsorption mechanism was then proposed in which calcium species would interact electrostatically with the dye molecules. This would explain both the better performance of the calcium enriched carbon to adsorb the dyes considered and the preference of this particular adsorbent for the acid blue 74 (rather than the reactive blue 4) dye.

• 出版日期2014-8