Shape and size effects of the pore on the mechanical properties of nanoporous graphene membranes

Published

2021-01-01

Efectos de forma y tamaño del poro sobre las propiedades mecánicas de las membranas del grafeno nanoporoso

Shape and size effects of the pore on the mechanical properties of nanoporous graphene membranes

Keywords:

Grafeno con Nanoporos, Curva Tensión-Deformación, Fractura, Módulo de Young, Dinámica Molecular. (es)
Graphene with Nanoporous, Curve Stress-Strain, Fracture, Young's Modulus, Molecular Dynamics. (en)

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Authors

Cristopher J. Cabanillas-Casas Facultad de Ciencias Físicas, Universidad Nacional Mayor de San Marcos, Ap. Postal 14-0149, Lima. https://orcid.org/0000-0001-9314-3753
Gustavo Cuba-Supanta Facultad de Ciencias Físicas, Universidad Nacional Mayor de San Marcos, Ap. Postal 14-0149, Lima. https://orcid.org/0000-0003-3763-435X
Justo Rojas Tapia Facultad de Ciencias Físicas, Universidad Nacional Mayor de San Marcos, Ap. Postal 14-0149, Lima. https://orcid.org/0000-0002-9695-5746
Chachi Rojas-Ayala Facultad de Ciencias Físicas, Universidad Nacional Mayor de San Marcos, Ap. Postal 14-0149, Lima. https://orcid.org/0000-0002-9355-4242

Abstract (es)
Abstract (en)

En el presente trabajo se estudiaron los efectos de forma y tamaño de los poros sobre las propiedades mecánicas de membranas de grafeno nanoporosas (GNP). Las simulaciones de dinámica molecular fueron ejecutadas para estudiar las respuestas mecánicas y estructurales bajo una tracción uniaxial. Los resultados de las curvas tensión-deformación de las membranas de GNP muestran un comportamiento lineal elástico para razones de deformación pequeñas ($<$0.03) independiente de la dirección quiral. La anisotropía quiral (dirección armchair y zigzag) es notoria conforme se incrementa la deformación hasta el punto de fractura. Las membranas de GNP con poro hexagonal y rectangular presentan una mayor tensión de fractura (65 GPa y 81 GPa, respectivamente). Además, el módulo elástico de Young disminuye conforme se incrementa el tamaño del poro. Se espera que este estudio brinde aplicación práctica como filtros de membranas de alto rendimiento.

In this work, effects of shape and size of the pores on the mechanical properties of nanoporous graphene (NPG) membranes are studied. Molecular dynamics simulations were performed to study the mechanical and structural responses under uniaxial traction. The results of the stress-strain curves of NPG membranes show an elastic linear behavior for small strain (<0.03) independent of the chiral direction. The chiral anisotropy (armchair and zigzag direction) is notable as deformation increases to the point of fracture. The NPG membranes with hexagonal and rectangular pores present a higher fracture stress (65 GPa and 81 GPa, respectively). Furthermore, Young's elastic modulus decreases as pore size increases (porosity). This study is expected to provide practical application as high performance membrane filters.

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