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

Search within Earth, Space, and Environmental Chemistry

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

16 November 2020, Version 1

Working Paper

Show author details

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

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here .

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Version History

Nov 16, 2020 Version 1

Metrics

1,339

329

Views

Downloads

Citations

License

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

Version History

Metrics

License

DOI

Author’s competing interest statement

Share