Monte Carlo adsorption affinity studio of modified nano-montmorillonite for the removal of chromate ions. (2015)

• Record Type: Journal Article
• Authors: Cadena-Nogales, Ana; Martiz, Alejandro; Méndez, Miguel Angel
• Is Part Of: International journal of experimental and computational biomechanics. Volume 3:Number 3(2015)
• Page Start: 218
• Page End: 235
• Publication Date: 2015
• Subjects: calcium montmorillonite -- metropolis Monte Carlo -- montmorillonite clay modifiers -- chromate removal -- hexadecyltrimethylammonium -- HDTMA -- alkyl polyglucoside -- adsorption sites -- nano-montmorillonite -- biosurfactants -- cationic surfactants -- polar head; Human mechanics -- Periodicals; Biomechanics -- Computer simulation -- Periodicals; Biomechanics -- Methodology -- Periodicals; 612.76
• Languages: English
• ISSNs: 1755-8735

Abstract

A biosurfactant, n-hexadecyl-1-beta-D-maltopyranoside (HMP), and a broadly used cationic surfactant, hexadecyltrimethylammonium (HDTMA), were used as montmorillonite clay modifiers for an in silico study to explore the most stable adsorption sites for the trapping of chromate (CrO4 −2 ) contaminant. Monte Carlo searches have been used to find low energy configurations of substrate with the adsorbate to identify the possible adsorption sites. There was found that the CrO4 proximity of the polar head of the HDTMA surfactant and at less than 3 Å from the Ca 2+ ions. In the case of HMP the CrO4 −2 ion was mostly located far away from its polar head but located in all cases at less than 3 Å from the Ca 2+ ions. In summary, we have found that configurations that showed best adsorption results corresponded to the systems where the contaminant was closer to the polar head of the HDTMA surfactant.