Extraction of estrogenic pollutants in aqueous solution using poly(lactic acid)

• Published in: Journal of molecular liquids Vol. 377; p. 121577
• Main Authors: Lasich, Madison, Adeleke, Victoria T.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-05-2023
• Subjects: Additive manufacturing; Estrogen; Molecular simulation; Polymer; Water treatment; Molecular simulation; Water treatment; Polymer; Additive manufacturing; Estrogen
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2023.121577

•Monte Carlo molecular simulations of estrogenic micro-pollutants and water with poly(lactic acid) to assess mixing behaviour.•Mixing behavior is hard to predict due to complex interplay between steric and electrostatic effects.•Estrogenic micro-pollutants bind more strongly than water to poly(lactic acid)•Water can potentially interfere with binding of estrogenic compounds for certain spatial configurations.
Biologically active estrogenic hormones that may have endocrine disrupting effects on organisms, including humans, have been detected recently in water effluent. Development of cost effective and reliable absorptive extraction methods is an area of active research, not only for applications in pollutant in detection but also for environmental remediation. In this paper a systematic analysis of the extraction of the nano-sized compounds estradiol, estriol. estrone, ethinylestradiol, diethylstilbestrol, mestranol, progesterone, and testosterone using poly(lactic acid) is assessed using atomistic Monte Carlo simulations. This polymer is ubiquitous in 3D filament printing, a common additive manufacturing technique and technology of emerging significance. The configurational spaces of the polymer + estrogenic pollutant systems are investigated. Mixing energies, molecular configurations, and sensitivity of poly(lactic acid) to each estrogenic compound was analysed using a combination of Monte Carlo molecular simulation and a modified Flory-Huggins model. The new predictions reported in this study yield insight into the suitability of this widely used additive manufacturing material for applications related to detecting these pollutants in the environment as well as their removal from contaminated aqueous media.