Multiscale modeling of supramolecular assemblies of 2D materials

Liao, Yangchao; Pestana, Luis Alberto Ruiz; Xia, Wenjie

doi:10.1016/b978-0-12-823021-3.00002-6

Cited by 1 publication

(1 citation statement)

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“…34 In addition to experimental studies, molecular dynamics (MD) simulations have been extensively employed to gain deeper insights into the conformational, mechanical, thermal, and dynamical properties of complex nanocomposites. 35 It is important to understand the relationship between conformation at the molecular level and physical performance at the macroscopic scale. 36 In the study by Liu et al, MD simulations demonstrated that PgG nanosheets with longer polymer chains formed an improved brick-mud structure to shield the intersheet van der Waals interactions, resulting in a more homogeneous dispersion in the polymer nanocomposites compared to the system with shorter polymer chains.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of Crumpling Polymer-Grafted Graphene Sheets: Implications for Functional Nanocomposites

Liao,

Molares Palmero,

Arshad

et al. 2024

ACS Appl. Nano Mater.

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Polymer-grafted graphene (PgG) sheets are of interest in the development of functional nanocomposite materials for sensing, energy storage, and coatings. Although extensive studies have reported on various physical properties of PgG sheets, our understanding of the fundamental structural behavior of crumpled PgG sheets is still lacking. Here, we perform molecular dynamics (MD) simulations of the crumpling behavior of poly(methyl methacrylate) (PMMA)-grafted graphene (PMMA-g-G) sheets with varying grafting densities based on previously developed coarse-grained (CG) models of PMMA and graphene. The simulation results reveal that the conformation of PMMA-g-G sheets in the initial equilibrium is controlled by the polymer grafting density and can be characterized into three different regimes (i.e., flat, folded, and wrinkled states), where the local distribution of PMMA on the graphene affects the local curvature of the sheet. By analyzing the total potential energy, shape descriptor, and conformation of the system during the crumpling process, it is found that the increase in grafting density reduces the self-adhering and self-folding behaviors of the sheet while making the bending behavior dominate the crumpling process. Moreover, the evaluation of the local curvature, stress distributions, and cross-sectional patterns of crumpled PMMA-g-G sheets further uncovers the reduced degree of mechanical heterogeneity due to the increased grafting density. Our study provides fundamental insights into the conformational behavior of PMMA-g-G sheets in equilibrium and crumpled states in relation to grafting density, which is crucial for establishing the structure–property relationships for leveraging crumpled polymer-grafted sheets in functional nanocomposites.

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Section: Introductionmentioning

confidence: 99%