| Grant number: | 13/13640-8 |
| Support type: | Regular Research Grants |
| Duration: | September 01, 2013 - August 31, 2015 |
| Field of knowledge: | Physical Sciences and Mathematics - Physics |
| Principal Investigator: | Vitor Rafael Coluci |
| Grantee: | Vitor Rafael Coluci |
| Home Institution: | Faculdade de Tecnologia (FT). Universidade Estadual de Campinas (UNICAMP). Limeira , SP, Brazil |
| Assoc. researchers: | Diego Stéfani Teodoro Martinez ; Gisela de Aragão Umbuzeiro ; Munir Salomao Skaf |
Abstract
Nanomaterials have been used to remediate organic pollutants present in water because they exhibit characteristics which allow them to physical or chemically adsorb molecules, such as high surface area and good solubility. Graphene oxide (GO) is an important nanomaterial that has been used in several applications due to its versatile chemical composition. Experimental results from biological tests with an important environmental pollutant - 1-nitropyrene (1-NP) - in water have shown that GO sheets exhibit a lower capacity to reduce 1-NP mutagenicity when compared to carbon nanotubes. The 1-NP mutagenicity is reduced because the bioavailbility of 1-NP is decreased due to 1-NP adsorption on nanomaterial surfaces. Here, we will investigate the interaction of 1-NP molecules with the GO surfaces by using classical molecular dynamics simulations. We will focus on the effect of debris on the adsorption process of 1-NP by GO sheets. These debris are highly oxidized graphene fragments that are generated during the purification of the GO and that are usually found physisorbed on GO surfaces. We aim to understand the 1-NP/GO interaction to maximize the adsorption capacity of GO sheets and make them possible environmental pollutant remediating materials. (AU)