Adsorption of anti-inflammatory nimesulide by graphene materials: a combined theoretical and experimental study

Abstract

Interactions of anti-inflammatory nimesulide (NM) with different graphene material species were explored employing both ab initio calculations, based on Density Functional Theory (DFT), and a batch adsorption process. The adsorption of NM onto graphene, with and without a vacancy, reduced graphene oxide (rGO) and functionalized graphene nanoribbons was simulated, providing a good understanding of the adsorption process of the NM molecule onto graphene material surfaces. The theoretical results indicate a physisorption interaction between NM and all of the evaluated adsorbents. Based on batch adsorption experiments, it was found that rGO, obtained via a modified Hummers method, is a good nanoadsorbent for the removal of the anti-inflammatory NM from aqueous solutions. The general-order kinetic equation displays the best fit to the experimental data compared with pseudo-first order and pseudo-second order kinetics. The equilibrium data fitted well into the Liu isotherm equation, and the maximum sorption capacity for the adsorption of NM by rGO was 82.4 mg g at 25 °C. Our results of the first principle calculations and the batch adsorption experiments point out that graphene materials are promising nanomaterials for extracting NM from aqueous solutions.

High-performance Removal of Anti-inflammatory Using Activated Carbon from Water Treatment Plant Sludge: Fixed-bed and Batch Studies

“…The parameters α (0.2142 mg g -1 min -1 ) and β (9.89 mg g -1 ) of this model represent the initial rate of chemisorption and the number of sites available for NM adsorption, respectively. The Pseudo-first order model has also presented a good fit, which indicates that van der Waals forces and H bonding can occur in the NM adsorption (Saucier et al 2015;Jauris et al 2017).…”

“…The presence of NM in high concentrations was reported by a study carried out in a sewage treatment plant in Greece (Papageorgiou et al 2016). Seeking a solution to this problem, studies have investigated the removal of NM from effluents (Gonçalves et al 2016;Reis et al 2016;Jauris et al 2017;Wang et al 2020).…”

“…The adsorption process has been widely applied in the removal of emerging contaminants from effluents due to its several advantages (Streit et al 2020), such as efficiency, flexibility, low cost, simplicity in application, and low energy consumption (Ahmed 2017;Dotto and McKay 2020). Regarding the adsorption of NM in aqueous solutions, it is worth mentioning Reis et al (2016), Jauris et al (2017), Saucier et al (2015, Pauletto et al (2020) that used adsorbent materials from sewage sludge, graphene, cocoa shell, and commercial activated carbon, respectively.…”

“…The pH of the solution is an important factor to be observed during pharmaceutical adsorption because affects the surface charge of the adsorbent (Arim et al 2018). Studies have already reported that in solutions at pH lower than 7 the NM precipitates (Saucier et al 2015;Jauris et al 2017). Fig.…”

“…This indicates that the WASC surface must be negative and that interaction between WASC-NM does not occur electrostatically (Saucier et al 2015). The interaction probably occurs through H bonding and van der Waals forces (Saucier et al 2015;Jauris et al 2017).…”