Nanofilter based on functionalized carbon nanostructures for the adsorption of pentachlorophenol molecules

Combining multi-scale simulations and experiments to unveil the adsorption of methylene blue in graphene tridimensional-based materials

“…26 In general, we observed that in the material without adding a reducing agent (3D-rGO0), a three-dimensional structure is formed similar to crumpled sheets of paper, called crumpled graphene. 40 Visually, it is possible to verify a material that has a granular shape. On the other hand, we observe a cohesive cylindrical structure for the other materials, where a reducing agent is used (Fig.…”

Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: a parallel study of molecular docking and DFT

“…The super-cell size was 30 Å in x, y, and z directions, which is enough size so that the replicated system does not interfere with the simulation; that is, it does not become periodic. The methodology is similarly approached on other studies, which verified the adsorption of small aromatic molecules in pristine and functionalized graphene [28], of 17 β-estradiol in graphene oxide [27], and of pentachlorophenol on carbon nanostructures [29], and also, to identify a weak interaction force between graphene and doxorubicin [30], and the stability of π-aromatic interaction of different groups adsorbed in graphene surface [31].…”

Interação Do Ftalato De Benzilbutil Com Beta-Ciclodextrina E Grafeno: Um Estudo De Primeiros Princípios

“…O sistema do Gr consiste em 144 átomos, já a β-CD possui 147 átomos. Cálculos semelhantes foram usados em trabalhos recentes de nosso grupo (DE MORAES et al, 2019;FIGUEIREDO et al, 2016;SAINI;ZANELLA;VENDRAME et al, 2019).…”

“…Já o grafeno (Gr) é formado por poucas camadas hexagonais, essas camadas que formam o grafite (NOVOSELOV, 2004). As propriedades eletrônicas e a grande área superficial são algumas das características mais interessantes para a adsorção de moléculas de interesse químico ou biológico (DE MORAES et al, 2019;VENDRAME et al, 2019;ZANELLA et al, 2008). Além disso, a estrutura aromática e o grande número de elétrons π delocalizados tornam o Gr promissor para aplicações de descontaminação ambiental, principalmente de sistemas orgânicos (DE MORAES et al, 2019;VENDRAME et al, 2019).…”