Computational characterization of the adsorption of mercury species in presual water

Project Details


The present research project is part of the study of the simulation of the mechanism of adsorption of mercury species present in wastewater in different carbonaceous adsorbents. according to the unep (united nations environment program), artisanal gold mining by amalgamation with mercury is the largest source of anthropogenic mercury emissions (727 tonnes / year) and in colombia, the practice of artisanal mining is carried out in the 32 departments, in which antioquia is the one that reports the highest gold production, where it is estimated that there are between 15,000 and 30,000 gold miners. the gold mining areas are sources of proven high concentrations of mercury, being the main cause of dispersion of mercury in water systems, contributing to contamination by methylmercury in aquatic is therefore, that the elimination of mercury is very important and there are different methodologies to remove it.


Do an exhaustive search of the conformational space of the systems [species- (h2o) n], n = 1, 2, 3 solvent molecules and perform the characterization of the interactions.

Expected results

Does not apply
Effective start/end date11/07/1630/01/18


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