School of Metallurgy and Materials Engineering, Iran University of Science & Technology, Tehran, Iran.
Young Researchers and Elite Club, South Tehran Branch, Islamic Azad University, Tehran, Iran.
Chemosphere. 2017 Jul;178:411-423. doi: 10.1016/j.chemosphere.2017.02.152. Epub 2017 Mar 3.
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.
本文致力于研究纤维素去除水中雌激素类微污染物的适宜性。为此，研究了 8 种雌激素（雌二醇、雌酮、睾丸素、孕酮、雌三醇、甲炔诺酮、乙炔雌二醇和己烯雌酚）的吸附情况。采用 Accelrys Materials Studio 软件和 COSMO-SAC 模型，通过量子化学计算得到了电荷密度分布曲线和吸附曲线，并对其进行了讨论。利用 Dmol3 模块和广义梯度近似及 Volsko-Wilk-Nusair 泛函的密度泛函理论，对化合物分子进行了几何优化和能量最小化。研究结果表明，纤维素不能作为去除雌酮和雌二醇的可靠吸附剂，但它是去除雌三醇和乙炔雌二醇的较差选择。纤维素可用于去除含雌激素废水中的己烯雌酚、甲炔诺酮、睾丸素和孕酮。
