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How Natural Materials Remove Heavy Metals from Water: Mechanistic Insights from Molecular Dynamics Simulations
preprintsubmitted on 14.11.2020, 12:41 and posted on 16.11.2020, 10:25 by Fabio Pietrucci, Mauro Boero, Wanda Andreoni
Heavy metals are captured by hemicellulose from water: modeling and simulations. Classical and ab initio molecular dynamics aided by metadynamics. Relevant to the understanding of removal of heavy metals from water sources with natural materials, e.g. spent coffee grains.