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

2021 ◽  
Author(s):  
Fabio Pietrucci ◽  
Mauro Boero ◽  
Wanda Andreoni
Keyword(s):  
Water Pollution ◽  
Heavy Metals ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Human Health ◽  
Water Sources ◽  
Natural Materials ◽  
Removal Of Heavy Metals ◽  
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,...

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

2020 ◽  
Author(s):  
Fabio Pietrucci ◽  
Mauro Boero ◽  
Wanda Andreoni
Keyword(s):  
Heavy Metals ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Sources ◽  
Ab Initio Molecular Dynamics ◽  
Modeling And Simulations ◽  
Natural Materials ◽  
Removal Of Heavy Metals ◽  
Dynamics Simulations

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.

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

2020 ◽  
Author(s):  
Fabio Pietrucci ◽  
Mauro Boero ◽  
Wanda Andreoni
Keyword(s):  
Heavy Metals ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Sources ◽  
Ab Initio Molecular Dynamics ◽  
Modeling And Simulations ◽  
Natural Materials ◽  
Removal Of Heavy Metals ◽  
Dynamics Simulations

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.

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