Crumpling deformation regimes of monolayer graphene on substrate: a molecular mechanics study

Abstract

Experiments and simulations demonstrating reversible and repeatable crumpling of graphene warrant a detailed understanding of the underlying mechanisms of graphene crumple formation, especially for design of tailored nanostructures. To systematically study the formation of crumples in graphene, we use a simple molecular dynamics model, and perform a series of simulations to characterize the finite number of deformation regimes of graphene on substrate after compression. We formulate a quantitative measure of predicting these deformations based on observed results of the simulations and distinguish graphene crumpling considered in this study from others. In our study, graphene is placed on a model substrate while controlling and varying the interfacial energy between graphene and substrate and the substrate roughness through a set of particles embedded in the substrate. We find that a critical value of interfacial adhesion energy marks a transition point that separates two deformation regimes of graphene on substrate under uniaxial compression. The interface between graphene and substrate plays a major role in the formation of crumples, and we show that the choice of substrate can help in designing desired topologies in graphene.

Wrinkling formation in simply-supported graphenes under tension and compression loadings

“…As expected the strongest effect on the compressive displacement is from the height, L F , that increases steadily up to a value ∼90 Å, before snapping into a fold. In the work of Al-Mulla et al 14 this corresponds to the processes they define as crumpling, specifically, buckling followed by self-adhesion. The initial fold height is ∼104 Å.…”

“…When a simply supported or embedded graphene flake is subjected to uniaxial tension, it is in fact loaded in compression in the lateral direction due to the Poisson's shrinkage of the polymer (which is relatively larger than that of graphene). Wrinkling of supported graphene under compression has been examined in various studies, 8,[13][14][15] as well as the effect of heavy wrinkled topography present in CVD graphene to the tensile performance and the reinforcing capabilities. [16][17][18] On the other hand, little attention has been given to the formation of these instabilities under tension.…”

Understanding Plant Biomass via Computational Modeling

“…Common force fields include Assisted Model Building and Energy Refinement (AMBER), Chemistry at Harvard Molecular Mechanics (CHARMM), COMPASS, COSMOS, GROMOS series, PCFF, and so on. With proper force fields, MD simulations are particularly powerful for physical properties of materials, such as fracture propagation, [ 53–56 ] deformation mechanism and physical strength, [ 23,57,58 ] micro‐ or nanoscale structures, surface interactions, [ 11,58–60 ] thermal properties, vibrations, phase changes, and so on; besides, chemical reaction processes can also be simulated with reactive force filed such as the ReaxFF force field. [ 61–63 ]…”

Compression behavior of simply-supported and fully embedded monolayer graphene: Theory and experiment

“…Previous theoretical works that include folding 13 and crumpling 14 of graphene on a substrate have been examined using an atomistic-based continuum approach and molecular mechanics respectively.…”