The effect of functionalizing graphene nanosheets on adsorption of Hydroxynaphtol Blue dye, A molecular dynamics simulation
محل انتشار: بیستمین کنگره شیمی ایران
سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 261
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شناسه ملی سند علمی:
IRANCC20_511
تاریخ نمایه سازی: 28 اردیبهشت 1398
چکیده مقاله:
One of the most effective methods for removing many pollutants from aqueous solutions is adsorption. Removal of particles based on adsorption is accomplished by connecting dissolved pollutants in a stream towards a solid surface. In this process, choosing an adsorbent with high selectivity over the desired pollutant is very important [1]. Occasional levels of adsorption can be increased by using auxiliary groups; in other words, the adsorbent can be modified. Today, graphene nanosheets are one of the most widely used adsorbents in the field of adsorption that can also be improved with auxiliary groups [2].In the present study, the process of adsorption of hydroxynaphtol blue (as a dye that is a water pollutant) on pure and oxidized graphene nanosurfaces is simulated at 298 K with DL_POLY_2.17 simulation package.Analyzing the radial distribution function (RDF) between the dye center of mass (COM) and the graphene nanosheets demonstrates the effect of surface modification on the adsorption. As seen in Figure 1, oxidation of graphene nano surface with the combination of hydroxy and epoxy groups enhances the adsorption of the desired dye on the surface and rises the efficiency of the adsorption process. Here, hydrogen atoms of hydroxy group possess the best contribution on adsorption process
نویسندگان
Hedie’ Taheri-Niar
Department of Chemical Engineering, Ferdowsi University of Mashhad, Mashhad, Iran
M.T Hamed Mosavian
Department of Chemical Engineering, Ferdowsi University of Mashhad, Mashhad, Iran
Fatemeh Moosavi
Department of Chemistry, Ferdowsi University of Mashhad, Mashhad, Iran