Li, L.; Yang, Z.W.; Qiu, Y.; Wang, Y. Phosphorus Adsorbed by Hydrochloric Acid Desorption–Activated Red Mud Adsorbents: A Molecular Dynamics Study. Preprints2024, 2024012026. https://doi.org/10.20944/preprints202401.2026.v1
APA Style
Li, L., Yang, Z.W., Qiu, Y., & Wang, Y. (2024). Phosphorus Adsorbed by Hydrochloric Acid Desorption–Activated Red Mud Adsorbents: A Molecular Dynamics Study. Preprints. https://doi.org/10.20944/preprints202401.2026.v1
Chicago/Turabian Style
Li, L., Yueqin Qiu and Yalan Wang. 2024 "Phosphorus Adsorbed by Hydrochloric Acid Desorption–Activated Red Mud Adsorbents: A Molecular Dynamics Study" Preprints. https://doi.org/10.20944/preprints202401.2026.v1
Abstract
In this study, modified red mud after phosphorus adsorption was used as the adsorbent, and hydrochloric acid and deionized water were used as desorbents to desorb phosphorus. The components in the adsorbent were optimized based on density functional theory, and adsorbent and desorbent models were established. Molecular dynamics simulation was performed to determine the phosphorus concentration before and after desorption, interaction energies, radial distribution function(RDF), mean-square displacement(MSD), and diffusion coefficient. The Monte Carlo method was used to simulate the desorption isotherm, desorption site, heat of desorption, and desorption energy. Simulation results showed that deionized water could only desorb phosphorus on the adsorbent surface, and the stability of the system deteriorated upon adding hydrochloric acid. Hydrochloric acid destroyed the ionic and hydrogen bonding between the O atoms in H2PO4− and reactive metal and oxygen atoms in the activated red mud particles. Moreover, the van der Waals force decreased considerably. The ionic and hydrogen bonds between H2PO4− and the surface of activated red mud particles were broken by hydrochloric acid, which accelerated the desorption of phosphorus from the adsorbent surface. The interaction between hydrochloric acid and phosphorus accelerated the diffusion, which decreased the adsorption capacity. Moreover, the desorption capacity increased with increasing temperature.
Keywords
red mud; hydrochloric acid; desorption; density functional theory; molecular dynamics
Subject
Engineering, Mining and Mineral Processing
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
