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How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations

Water pollution by heavy metals is of increasing concern due to its devastating effects on the environment and on human health. For the removal of heavy metals from water sources, natural materials, such as spent-coffee-grains or orange/banana/chestnut peels, appear to offer a potential cheap altern...

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Autores principales: Pietrucci, Fabio, Boero, Mauro, Andreoni, Wanda
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179354/
https://www.ncbi.nlm.nih.gov/pubmed/34164066
http://dx.doi.org/10.1039/d0sc06204a
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author Pietrucci, Fabio
Boero, Mauro
Andreoni, Wanda
author_facet Pietrucci, Fabio
Boero, Mauro
Andreoni, Wanda
author_sort Pietrucci, Fabio
collection PubMed
description Water pollution by heavy metals is of increasing concern due to its devastating effects on the environment and on human health. For the removal of heavy metals from water sources, natural materials, such as spent-coffee-grains or orange/banana/chestnut peels, appear to offer a potential cheap alternative to more sophisticated and costly technologies currently in use. However, in order to employ them effectively, it is necessary to gain a deeper understanding – at the molecular level – of the heavy metals-bioorganic-water system and exploit the power of computer simulations. As a step in this direction, we investigate via atomistic simulations the capture of lead ions from water by hemicellulose – the latter being representative of the polysaccharides that are common components of vegetables and fruit peels − as well as the reverse process. A series of independent molecular dynamics simulations, both classical and ab initio, reveals a coherent scenario which is consistent with what one would expect of an efficient capture, i.e. that it be fast and irreversible: (i) binding of the metal ions via 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.
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spelling pubmed-81793542021-06-22 How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations Pietrucci, Fabio Boero, Mauro Andreoni, Wanda Chem Sci Chemistry Water pollution by heavy metals is of increasing concern due to its devastating effects on the environment and on human health. For the removal of heavy metals from water sources, natural materials, such as spent-coffee-grains or orange/banana/chestnut peels, appear to offer a potential cheap alternative to more sophisticated and costly technologies currently in use. However, in order to employ them effectively, it is necessary to gain a deeper understanding – at the molecular level – of the heavy metals-bioorganic-water system and exploit the power of computer simulations. As a step in this direction, we investigate via atomistic simulations the capture of lead ions from water by hemicellulose – the latter being representative of the polysaccharides that are common components of vegetables and fruit peels − as well as the reverse process. A series of independent molecular dynamics simulations, both classical and ab initio, reveals a coherent scenario which is consistent with what one would expect of an efficient capture, i.e. that it be fast and irreversible: (i) binding of the metal ions via 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. The Royal Society of Chemistry 2021-01-11 /pmc/articles/PMC8179354/ /pubmed/34164066 http://dx.doi.org/10.1039/d0sc06204a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Pietrucci, Fabio
Boero, Mauro
Andreoni, Wanda
How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations
title How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations
title_full How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations
title_fullStr How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations
title_full_unstemmed How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations
title_short How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations
title_sort how natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179354/
https://www.ncbi.nlm.nih.gov/pubmed/34164066
http://dx.doi.org/10.1039/d0sc06204a
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