Access to pure drinking water is one of the basic needs of the human kind. Due to rapid increase in industrialization and urbanization the level of water pollution has been increasing day by day. Nitrate ions are one of the most commonly found pollutants in water. The presence of nitrate ions in water is mainly caused by dumping of fertilizer industry wastes into water bodies and also by the overuse of fertilizers in agriculture. Consumption of drinking water containing nitrate ions is fatal to infants as it causes deadly disease called “blue baby syndrome” in which the oxygen levels in the blood deteriorates.<br/>Polymers can act as promising materials for removal of nitrate ions present in water. However, for almost all the polymers a molecular-level mechanism of nitrate ion adsorption and diffusion is lacking. Here, we employed atomistic molecular dynamics (MD) simulations to study the adsorption of nitrate ions in poly(arylene ether sulfone) (PAES), a model polymer. Specifically, MD simulations have been used to develop a detailed understanding of nitrate ion adsorption at the polymer-water interface. In the initial stage, bulk sample of PAES was prepared by using a simulated annealing technique, which also assists in achieving the experimental density of the bulk polymer. In the second stage, the bulk sample of polymer was immersed in a water bath containing different numbers of sodium and nitrate ions. The systems were subjected to 50 ns of MD simulations run in the NPT ensemble. These MD simulations trajectories were analyzed to study the adsorption of nitrate ions on PAES, diffusion of nitrate ions, and pore size distribution in PAES samples.

Molecular dynamics simulations studies of nitrate ion adsorption and diffusion in water poly(arylene ether sulfone) mixtures

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