During the last decade, there has been an enormous increase in the use of polar compounds in Pharmaceutical and Personal Care products, Agricultural Products and in Industry. Predictive models that have used on sorption of non-polar contaminants to solid phases as clays underestimate the sorption affinities when it comes to prediction of polar contaminants such as cationic amines since non-polar interactions are the only terms considered, disregarding the electrostatic contribution which acts as the main driving force for sorption. To overcome this we proposed a predictive model based on Molecular Dynamics (MD) simulations and Linear Interaction Energy (LIE) to estimate the free energy of sorption of cationic aromatic amines including antibiotic ciproflaxin to Calcium Montmorillonite (Ca-MMT). Success of the method was manifested by reproducing the close absolute free energies of sorption of the Organic cations studied with a mean average error of 0.31 Kcal mol-1 and r2 of 0.84 within the training set and a 0.41 Kcal mol-1 error for a validation test set. 

Atomistic prediction of sorption free energies of cationic aromatic amines to montmorillonite: A linear interaction energy method

248th National Meeting (2014)

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