Phosphorus adsorbed by HCl desorption–activated red mud adsorbents: a molecular dynamics studys

Abstract

Abstract In this study, modified red mud after phosphorus adsorption was used as the adsorbent, and HCl 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 HCl. HCl 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 HCl, which accelerated the desorption of phosphorus from the adsorbent surface. The interaction between HCl and phosphorus accelerated the diffusion, which decreased the adsorption capacity. Moreover, the desorption capacity increased with increasing temperature.