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MM: Fachverband Metall- und Materialphysik

MM 26: Interface Controlled Properties and Nanomaterials: Grain Boundaries and Stability, Spectroscopy and Interatomic Potentials

MM 26.5: Vortrag

Mittwoch, 29. März 2023, 11:15–11:30, SCH A 216

Simulated mechanical deformations on graphene oxide — •Javier Rojas-Nunez¹, Samuel Baltazar¹, Eduardo Bringa², and Alejandra Garcia³ — ¹Physics Department and CEDENNA, Universidad de Santiago de Chile (USACH), Santiago, Chile — ²Laboratorio de síntesis y modificación de nanoestructuras y materiales bidimensionales, Centro de Investigación en Materiales Avanzados, Nuevo León, México — ³CONICET & Facultad de Ingeniería, Universidad de Mendoza, Mendoza, Argentina

The better understanding of nanomaterial properties will be a key factor to tailor and enhance properties of new materials. Graphene oxide in particular can be synthesized with different oxidation levels in order so gain similar properties to its deoxidized counterpart, graphene. Through the molecular dynamic simulations, the atomistic behavior of a tri-layer graphene membrane under mechanical indentation will be studied in this work.

This work will study a highly oxidized graphene oxide tri-layer that will be indented with a repulsive spherical indentator. The modeling of the membrane will generate single layer graphene oxide candidates to pick the lowest energy configuration and later stack this layer over itself. The final tri-layer was used for the indentation simulation, where the young modulus was reproduced with decent similarity to experimental results.

The atomistic analysis of the indentation process suggest an important role of epoxide groups in the mechanical deformation of the membrane.