Understanding the graphene-polymer interfacial mechanical behavior via coarse-grained modeling

Wang, Yang; Nie, Wenjian; Wang, Liang; Zhang, Dawei; Niu, Kangmin; Xia, Wenjie

doi:10.1016/j.commatsci.2023.112109

Cited by 16 publications

(9 citation statements)

References 57 publications

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“…The overestimation by the theoretical model is similar to the observations in prior studies on graphene platelet‐reinforced polymer matrix nanocomposite 72 . This primarily arises from the nanoconfinement effect of nanoparticles on the polymer, causing variations in polymer dynamics near the interface—factors that the theoretical model fails to account for 73 …”

Section: Resultssupporting

confidence: 74%

Insights into the thermomechanical and interfacial behaviors of polymer‐clay nanocomposites via coarse‐grained molecular dynamics simulations

Nie,

Liao,

Ghazanfari

et al. 2024

Polymer Composites

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Polymer‐clay nanocomposites (PCNs) are commonly applied as multi‐functional structural materials with exceptional thermomechanical properties, while maintaining the characteristics of lightweight and optical clarity. In this study, building upon previously developed coarse‐grained (CG) models for nanoclay and poly (methyl methacrylate) (PMMA), we employ molecular dynamics (MD) simulations to systematically investigate the thermomechanical properties of PCNs when arranged in stacked configurations. Incorporating stacked clay nanofillers into a polymer matrix, we systematically conduct shear and tensile simulations to investigate the influences of variations in weight percentage, system temperature, and nanoclay size on the thermomechanical properties of PCNs at a fundamental level. The weight percentage of nanoclay in nanocomposites proves to have a significant influence on both the shear and Young's modulus (e.g., the addition of 10 Wt% nanoclay leads to an increase of 32.6% in the Young's modulus), with each exhibiting greater mechanical strength in the in‐plane direction compared to the out‐of‐plane direction, and the disparity between these two directions further widens with an increase in the weight percentage of nanoclay. Furthermore, the increase in the size of nanoclay contributes to an overall modulus enhancement in the composite while the growth reaches a saturation point after a certain threshold of about 10 nm. Our simulation results indicate that the overall dynamics of PMMA are suppressed due to the strong interactions between nanoclay and PMMA, where the confinement effect on local segmental dynamics of PMMA decays from the nanoclay‐polymer interface to the polymer matrix. Our findings provide valuable molecular‐level insights into microstructural and dynamical features of PCNs under deformation, emphasizing the pivotal role of clay‐polymer interface in influencing the thermomechanical properties of the composite materials.Highlights CG modeling is performed to explore the thermomechanical behavior of PCN. Effects of nanoclay weight percentage and size on modulus are studied. Interface leads to nanoconfinement effect on Tg and molecular stiffness. Correlations between molecular stiffness and modulus are identified. Simulations show spatial variation of dynamical heterogeneity.

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Section: Resultssupporting

confidence: 74%

Insights into the thermomechanical and interfacial behaviors of polymer‐clay nanocomposites via coarse‐grained molecular dynamics simulations

Nie,

Liao,

Ghazanfari

et al. 2024

Polymer Composites

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“…To construct P3AT/graphene (P3AT/Gr) nanocomposites, we utilized a recently developed mechanically consistent 4-1 mapping CG graphene model (C bead) and the corresponding CG potential TersoffCG(4-1), 48 building upon the modified Tersoff potential 49 and ‘hard’ cut-off scheme (Fig. 1c).…”

Section: Computational Methods and Simulation Proceduresmentioning

confidence: 99%

“…50 The CG graphene model possesses Young's modulus of 1 TPa, and fracture strengths of 99.26 and 128.04 GPa for the armchair and zigzag monolayer CG graphene, respectively, which is consistent with the experimental results obtained by Lee et al 51 and utilized to study the interfacial mechanics of the PMMA/graphene composite. 48 All parameters of the modified TersoffCG(4-1) potential are listed in Table S2. † The nonbonded interaction parameters of ε CC and σ CC for different CG graphene flakes are chosen as 0.82 kcal mol −1 and 3.46 Å.…”

Section: P3at/graphene Nanocomposite Modelmentioning

confidence: 99%

Understanding the thermomechanical behavior of graphene-reinforced conjugated polymer nanocomposites via coarse-grained modeling

Wang,

Li,

Sun

et al. 2023

Nanoscale

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“…During this process, like controlled solution evaporation and immersion precipitation are involved. Additionally, interfacial polymerization has been used for the formation of graphene nanocomposite membranes [75]. Interfacial polymerization consists of various steps such as oil phase formation, emulsification, and finally solvent evaporation.…”

Section: Graphene and Nanocomposites In Gas Separationmentioning

confidence: 99%

Graphene in gas separation membranes—State-of-the-art and potential spoors

Kausar,

Ahmad

2024

Charact. Appl. Nanomater.

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Graphene and derivatives have been frequently used to form advanced nanocomposites. A very significant utilization of polymer/graphene nanocomposite was found in the membrane sector. The up-to-date overview essentially highpoints the design, features, and advanced functions of graphene nanocomposite membranes towards gas separations. In this concern, pristine thin layer graphene as well as graphene nanocomposites with poly(dimethyl siloxane), polysulfone, poly(methyl methacrylate), polyimide, and other matrices have been perceived as gas separation membranes. In these membranes, the graphene dispersion and interaction with polymers through applying the appropriate processing techniques have led to optimum porosity, pore sizes, and pore distribution, i.e., suitable for selective separation of gaseous molecules. Consequently, the graphene derived nanocomposites brought about numerous revolutions in high performance gas separation membranes. The structural diversity of polymer/graphene nanocomposites has facilitated the membrane selective separation, permeation, and barrier processes especially in the separation of desired gaseous molecules, ions, and contaminants. Future research on the innovative nanoporous graphene-based membrane can overcome design/performance related challenging factors for technical utilizations.

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Understanding the graphene-polymer interfacial mechanical behavior via coarse-grained modeling

Cited by 16 publications

References 57 publications

Insights into the thermomechanical and interfacial behaviors of polymer‐clay nanocomposites via coarse‐grained molecular dynamics simulations

Insights into the thermomechanical and interfacial behaviors of polymer‐clay nanocomposites via coarse‐grained molecular dynamics simulations

Understanding the thermomechanical behavior of graphene-reinforced conjugated polymer nanocomposites via coarse-grained modeling

Graphene in gas separation membranes—State-of-the-art and potential spoors

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