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

16 November 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


environmental chemistry
water chemistry
Heavy Metals Removal
Metadynamics Simulations
polymer chemistry


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