Molecular dynamics reveals functional group control of Rhodamine B hydrochar adsorption
Abstract
This study elucidates the molecular mechanisms of Rhodamine B (RHB) dye removal from aqueous solution using hydrochar adsorbents through comprehensive molecular dynamics simulations. Three model hydrochars were evaluated across a wide range of concentrations: mixed oxygen-containing functional groups (HC1), pure aromatic carbon (HC2), and hydroxyl-enriched (HC3). HC1 achieved the highest adsorption efficiency (94.5%) and maximum capacity (24.8–620.3 mg g −1 ), outperforming HC2 (86.1%, 25.4–475.1 mg g −1 ) and HC3 (92.6%, 20.9–459.5 mg g −1 ). Both Langmuir and Freundlich isotherms describe the adsorption behaviour, indicating favorable monolayer adsorption on heterogeneous surfaces. Molecular-level analysis identifies van der Waals contacts and π – π stacking as the primary driving forces, with hydrogen bonding providing secondary stabilization. These results demonstrate that a diverse distribution of oxygen-containing functional groups, rather than pure hydroxyl enrichment, optimises hydrochar for cationic dye removal, offering molecular design guidelines for high-performance biomass-derived adsorbents in wastewater treatment.
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BibTeX
@article{ha2026molecular,
title = {{Molecular dynamics reveals functional group control of Rhodamine B hydrochar adsorption}},
author = {Do Tuong Ha and Thuat T. Trinh},
journal = {Scientific Reports},
year = {2026},
month = oct,
doi = {10.1038/s41598-026-73508-5},
url = {https://www.nature.com/articles/s41598-026-73508-5},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Molecular dynamics reveals functional group control of Rhodamine B hydrochar adsorption
AU - Do Tuong Ha
AU - Thuat T. Trinh
PY - 2026
DA - 2026/10/04
JO - Scientific Reports
DO - 10.1038/s41598-026-73508-5
UR - https://www.nature.com/articles/s41598-026-73508-5
AB - This study elucidates the molecular mechanisms of Rhodamine B (RHB) dye removal from aqueous solution using hydrochar adsorbents through comprehensive molecular dynamics simulations. Three model hydrochars were evaluated across a wide range of concentrations: mixed oxygen-containing functional groups (HC1), pure aromatic carbon (HC2), and hydroxyl-enriched (HC3). HC1 achieved the highest adsorption efficiency (94.5%) and maximum capacity (24.8–620.3 mg g ^−1 ), outperforming HC2 (86.1%, 25.4–475.1 mg g ^−1 ) and HC3 (92.6%, 20.9–459.5 mg g ^−1 ). Both Langmuir and Freundlich isotherms describe the adsorption behaviour, indicating favorable monolayer adsorption on heterogeneous surfaces. Molecular-level analysis identifies van der Waals contacts and π – π stacking as the primary driving forces, with hydrogen bonding providing secondary stabilization. These results demonstrate that a diverse distribution of oxygen-containing functional groups, rather than pure hydroxyl enrichment, optimises hydrochar for cationic dye removal, offering molecular design guidelines for high-performance biomass-derived adsorbents in wastewater treatment.
SN - 2045-2322
ER -