Adsorption of ammonia nitrogen and phenol onto the lignite surface: An experimental and molecular dynamics simulation study

Abstract

Ammonia nitrogen and phenol are typical inorganic and organic pollutants in the coal chemical wastewater, respectively. In this study, the adsorption characteristics of ammonia nitrogen and phenol on lignite were investigated through experimental and molecular dynamics simulations. The results show that the adsorption of ammonia nitrogen was carried out via ion exchange, which was significantly faster than the adsorption of phenol driven by the π-π interaction. In the binary adsorption, the surface electronegativity of lignite decreased with the adsorption of ammonia nitrogen thereby promoting the adsorption of phenol. However, the extent of ammonia nitrogen adsorption was slightly reduced in the presence of phenol. Molecular dynamics simulation results indicated that the adsorption of phenol molecules on the lignite surface was closer than that of ammonium ion. The addition of ammonium ions could enhance the adsorption of phenol molecules on the lignite surface. The simulation results were well consistent with the experimental findings. This study indicates lignite has a promising potential in coal chemical wastewater adsorption pretreatment.

Keywords: Adsorption; Ammonia nitrogen; Lignite; Molecular dynamics simulations; Phenol.