How Natural Materials Remove Heavy Metals from Water: Mechanistic Insights from Molecular Dynamics Simulations

Fabio Pietrucci; Mauro Boero; Wanda Andreoni

doi:10.26434/chemrxiv.13238066.v1

Earth, Space, and Environmental Chemistry

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How Natural Materials Remove Heavy Metals from Water: Mechanistic Insights from Molecular Dynamics Simulations

16 November 2020, Version 1

Working Paper

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This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

environmental chemistry

water chemistry

Heavy Metals Removal

Metadynamics Simulations

polymer chemistry

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Nov 16, 2020 Version 1

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The content is available under CC BY NC ND 4.0

DOI

10.26434/chemrxiv.13238066.v1

Author’s competing interest statement

No conflict of interest

How Natural Materials Remove Heavy Metals from Water: Mechanistic Insights from Molecular Dynamics Simulations

Authors

Abstract

Keywords

Comments

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DOI

Author’s competing interest statement

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