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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 14: French-German Session: Simulation Methods and Modeling of Soft Matter II

CPP 14.1: Vortrag

Montag, 9. März 2026, 17:15–17:30, ZEU/LICH

Lateral interactions in Bisphenol A adsorption on Carbon Nanotubes — •Oliver Cunningham and David Wilkins — Queen's University Belfast, Belfast, Northern Ireland

Endocrine disrupting chemicals (EDCs) such as Bisphenol A (BPA) are being found in water supplies with increasing frequency and our methods of water treatment need to improve alongside this ever increasing problem to mitigate the risks they pose to human health. Molecular Dynamics paired with enhanced sampling methods such as Metadynamics have proven to be very effective at studying the free energy profiles for processes like adsorption. To this end we present the effects lateral interactions between BPA molecules have on their adsorption onto a single walled carbon nanotube (SW-CNT) and how this depends on the number of BPA. The free energy of adsorption is studied as it gives insight into how well a SW-CNT adsorbs BPA and therefore how effective it is at removing it from water. Studying the free energy of adsorption for systems with varying numbers of BPA, we find that the free energy of adsorption increases with the number of BPA. This shows that lateral interactions between BPA molecules have a noticeable effect on how well they adsorb on the surface. We find two free energy minima corresponding to different conformations of the BPA, and the energy barrier between these minima decreases with the number of BPA. We also show that Parallel Bias Metadynamics provides an efficient way to bias all of the BPA in a system, providing better statistics than individually biased runs, while still achieving free energy's adsorption in agreement with the individual runs.

Keywords: Bisphenol A; Carbon Nanotubes; Molecular Dynamics; Metadynamics; Adsorption