How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations
Fabio Pietrucci, Mauro Boero, Wanda Andreoni
Abstract
adsorption is found to happen spontaneously on both carboxylate and hydroxide functional groups; (ii) in contrast, metal ion desorption, leading to solvation in water, involves sizable free-energy barriers.
Topics & Concepts
Molecular dynamicsHemicelluloseHeavy metalsChemistryComputational chemistryEnvironmental chemistryCelluloseOrganic chemistryAdsorption and biosorption for pollutant removalElectrochemical Analysis and ApplicationsHeavy metals in environment