Using quantum chemical modeling and calculations for evaluation of cellulose potential for estrogen micropollutants removal from water effluents.
This paper is devoted to investigate the suitability of cellulose for estrogens micropollutants removal from water effluent. For this purpose, the sorption of eight estrogens including Estradiol, Estrone, Testosterone, Progesterone, Estriol, Mestranol, Ethinylestradiol and Diethylstilbestrol were investigated. The charge density profiles and sorption curves were obtained and discussed using quantum chemical calculations where the Accelrys Materials Studio software and COSMO-SAC model were employed. The geometry optimization of compound molecule and energy minimizations was performed using the Dmol3 Module and density functional theory of generalized gradient approximate and Volsko-Wilk-Nusair functional. We found that cellulose cannot be a reliable choice of sorbent for removal of Estrone and Estradiol, but it is a poor choice of sorbent for removal of Estriol, Ethinylestradiol. Cellulose can be used for Diethylstilbestrol, Mestranol, Testosterone and Progesterone removal from estrogens containing effluents.
School of Metallurgy and Materials Engineering, Iran University of Science & Technology, Tehran, Iran.
Amin
A
Ghasemi
Young Researchers and Elite Club, South Tehran Branch, Islamic Azad University, Tehran, Iran. Electronic address: miladasgarpour@ut.ac.ir.
Milad
M
Asgarpour Khansary
Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran. Electronic address: a-marjani@iau-arak.ac.ir.
Azam
A
Marjani
Department of Chemical Sciences, Bernal Institute, University of Limerick, Limerick, Ireland.
Saeed
S
Shirazian
D002482:Cellulose / Q000737:chemistry*; D004967:Estrogens / Q000032:analysis / Q000302:isolation & purification*; D008956:Models, Chemical; D011789:Quantum Theory; D014865:Waste Disposal, Fluid / Q000379:methods*; D014874:Water Pollutants, Chemical / Q000032:analysis / Q000302:isolation & purification*
D004967:Estrogens; D014874:Water Pollutants, Chemical; D002482:Cellulose
COSMO theory; Cellulose; Estrogens; Prediction; Sorption; Water effluent