Dinâmica molecular de grafeno Bicamada 9x4y turbostrático em água

Abstract

Graphene forms armchair or zigzag bilayers with AA or AB lined sheets, which differ its properties. This work present a Molecular dynamics study of a graphene bilayer model developed to understand the way of its interactions in aqueous solution, including surfactants. Structures of 9x and 4y aromatic rings shows a turbostratic stacking with 3,33Å between the sheets. This structure is stable in water and attract the surfactants with sp3 carbon chains, with hydrophobic interactions and carboxylic groups at the edges. It exhibits stable behavior at 368K, with a rotational angle of 20Å between the leaves, demonstrating a turbostratic alignment. The adhered surfactants are aligned horizontally, following the bilayer movement. They present altered conformational freedom, with the polar portion out of the plane, near to the edges. The reproducibility of experimental intermolecular interactions with hydrophobic portions of the surfactants was also obtained, maintaining a trajectory with turbostratic angulation between the leaves. The predicted molecular behavior of graphene bilayer in aqueous solution contributes to the planning of graphene-based materials.