Abstract
In this manuscript, we present an all-atom molecular dynamics (MD) simulation to understand the separation behavior of the gadolinium ions (Gd3+) and its nitrates (NO3–) from the aqueous wastewater using directional solvent extraction (DSE) with decanoic acid (DEC) as an extractant. We analyze the detailed structure, dynamic and thermodynamic properties of Gd3+, NO3– and water (H2O) in the presence of DEC and bulk water (without DEC). DEC forms a bilayer-like structure in pure water and rejects the Gd3+ ions and NO3– ions. We have observed the enhanced Gd3+–NO3– and Gd3+-Gd3+ association with an increase in T due to the presence of DEC molecules. The diffusion of Gd3+ and NO3 shows a decrease due to the Gd3+(NO3) aggregation in water with an increase in T. The solvation free-energy analysis shown more favorable solvation of Gd3+, NO3, and H2O in water when compared to solvation in DEC. Overall this manuscript provides detailed molecular level insights towards the application of DEC as an extractant for Gd3+ removal from radioactive waste using a membrane-free low-temperature DSE process.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
