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Published on: October 6, 2023
Thermodynamic and Structural Insights into Endocrine Disruptor Adsorption
Sam Shepherd1, Laura McWilliams1, Oliver S Cunningham1
1Centre for Quantum Materials and Technologies, School of Mathematics and Physics, Queen's University Belfast, Belfast, Northern Ireland BT7 1NN, United Kingdom.
Summary
Endocrine disrupting chemicals (EDCs) can be removed from water using carbon nanotubes. Molecular flexibility and electronic properties significantly influence how effectively these contaminants bind to the nanotube surface.
Area of Science:
- Environmental Chemistry
- Materials Science
- Computational Chemistry
Background:
- Endocrine disrupting chemicals (EDCs) contaminate water sources, posing risks to human health and ecosystems.
- Adsorption is a promising method for EDC removal, but understanding EDC-adsorbent interactions is crucial.
- Single-walled carbon nanotubes (SW-CNTs) are potential adsorbents, yet factors influencing EDC binding are not fully understood.
Purpose of the Study:
- To investigate the adsorption behavior of various EDCs on SW-CNTs.
- To determine the key structural and chemical factors governing EDC binding free energies.
- To assess the role of computational simulations in understanding EDC-adsorbent interactions.
Main Methods:
- Utilized well-tempered metadynamics simulations to calculate adsorption free energies.
- Analyzed the binding of 12 different EDCs to the SW-CNT surface.
- Correlated binding affinities with molecular properties like electron count and conformational flexibility.
Main Results:
- Adsorption free energies generally correlated with the number of electrons, indicating the importance of dispersion forces.
- Exceptions to the electron count correlation were observed, highlighting other influential factors.
- Molecules with two aromatic groups linked by a heteroatom exhibited stronger binding due to maximized π-stacking interactions.
- Sterically rigid molecules showed weak binding, irrespective of aromaticity or electron count.
Conclusions:
- Both chemical composition and conformational flexibility of EDCs are critical for effective removal by SW-CNTs.
- SW-CNTs show promise for water decontamination, but EDC structure dictates binding efficiency.
- Computational studies are essential complements to experimental data for designing efficient adsorbent materials.
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