Please use this identifier to cite or link to this item:
Title: Molecular simulation on the interaction of Ethinylestradiol (EE2) with polymer membranes in wastewater purification
Authors: Bope, Christian Domilongo
Nalaparaju, Anjaiah
Ng, Chun Kiat
Cheng, Yuan
Lu, Lanyuan
Keywords: Endocrine Disrupting Compound
Science::Biological sciences
Issue Date: 2018
Source: Bope, C. D., Nalaparaju, A., Ng, C. K., Cheng, Y., & Lu, L. (2018). Molecular simulation on the interaction of Ethinylestradiol (EE2) with polymer membranes in wastewater purification. Molecular Simulation, 44(8), 638-647. doi:10.1080/08927022.2018.1426853
Series/Report no.: Molecular Simulation
Abstract: Molecular dynamics (MD) simulations are performed to study the adsorption of solute organic molecules (Ethinylestradiol (EE2) and testosterone) with different polymer membranes such as polyether sulfone (PES), polyvinylidene fluoride (PVDF). The equilibrium MD simulations results for the membrane solution interface system show that the interaction of EE2 with PES is specific and strong, whereas the interaction is weak and non-specific for PVDF. The binding free energies, the non-bonded short range interaction energies and mobility are also consistent with the interaction behaviour found in experiments. The adsorption of testosterone onto PES and PVDF is considered as control system. The result shows that binding free energies of PES and PVDF interacting with organic solute are consistent with experimental result in the order as; PES-EE2 > PES-Testosterone > PVDF-EE2 > PVDF-Testosterone. The formation hydrogen bonds and π–π interactions are observed between the EE2 and PES. In addition, adsorption of EE2 onto polyamide 6-12 (PA612) and polystyrene (PS) membranes are predicted. This simulation study provides molecular insights on the experimental observations and helps as a computational methodology to screen the membrane materials for EE2 removal from wastewater.
ISSN: 0892-7022
Rights: This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Simulation on 24 Jan 2018, available online:
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SBS Journal Articles

Files in This Item:
File Description SizeFormat 
Membranes_polymer_simulationUpdatedClean (2).pdf566 kBAdobe PDFThumbnail

Google ScholarTM



Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.