Adsorption of Microcystin-LR on Biochar Surfaces

Project Overview

This research investigates the molecular interactions responsible for the adsorption of microcystin-LR (MC-LR), a cyanobacterial toxin, onto biochar-mimicking graphene surfaces. The study employs atomistic simulations and advanced free energy sampling methods to understand how surface functional groups (bare graphene, ammonium, and phosphate) influence MC-LR adsorption and orientation.

This work aims to provide a molecular-level understanding of MC-LR removal by biochar, supporting experimental observations and potentially informing more effective water treatment strategies.

Research Highlights

Strong MC-LR adsorption observed on biochar mimic surfaces

Bare graphene yields the most favorable MC-LR adsorption

Surface functional groups influence MC-LR adsorption orientation

Research Explanation Video

The Molecular Sponge: How Biochar Cleans Water

Key Findings

Findings indicate that hydrophobic and van der Waals interactions dominate adsorption, even when electrostatic repulsion is present, and Coulombic and pi-pi interactions significantly impact the toxin's orientation on the surface.

Related Publications

Elucidating microcystin-LR adsorption on pyrolyzed hydrochars via experiments and molecular simulations

Authors: C. Chambers, H. Nagar, S. Sharma, M. Reza

Journal: Journal of Analytical and Applied Pyrolysis (2023)

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Role of surface functional groups in the adsorption behavior of microcystin-LR on graphene surfaces

Authors: H. Nagar, S. Sharma

Journal: Chemosphere (2025)

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