Understanding the thermomechanical behavior of graphene-reinforced conjugated polymer nanocomposites <i>via</i> coarse-grained modeling

Wang, Yang; Li, Zhaofan; Sun, Dali; Jiang, Naisheng; Niu, Kangmin; Giuntoli, Andrea; Xia, Wenjie

doi:10.1039/d3nr03618a

Cited by 11 publications

(15 citation statements)

References 89 publications

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“…These results indicated that the mechanical behaviors of the CG model were not affected by the system size, which aligned with the findings of our previous study. 77…”

Section: Resultsmentioning

confidence: 99%

“…These results indicated that the mechanical behaviors of the CG model were not affected by the system size, which aligned with the findings of our previous study. 77 As mentioned in the previous discussion, hu 2 i is widely recognized as a metric for assessing the local free volume within the polymer system. 52,78 Consequently, it inversely serves as an indicator of the local molecular stiffness.…”

Section: Validation Of Cg Pdms Modelmentioning

confidence: 99%

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Energy renormalization for temperature transferable coarse-graining of silicone polymer

Zhang,

Wang,

Safaripour

et al. 2024

Phys. Chem. Chem. Phys.

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“…These results indicated that the mechanical behaviors of the CG model were not affected by the system size, which aligned with the findings of our previous study. 77…”

Section: Resultsmentioning

confidence: 99%

Section: Validation Of Cg Pdms Modelmentioning

confidence: 99%

Energy renormalization for temperature transferable coarse-graining of silicone polymer

Zhang,

Wang,

Safaripour

et al. 2024

Phys. Chem. Chem. Phys.

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“…The detailed AA and CG simulations for obtaining the bonded and nonbonded interactions can be found in the Supporting Information and previous work. 25 The representative bonded probability distributions are shown in Figure 2. After 4−7 iterations of IBI, the bonded distribution of the CG model (symbol) is consistent with the target AA model, and the corresponding CG potentials are shown in the right y-axis in Figure 2.…”

Section: ■ Introductionmentioning

confidence: 99%

“…In the present work, following our previous ER coarse-graining framework, , we systematically explore the mechanical and conformational properties of P3AT thin film upon deformation using the chemistry-specific CG molecular dynamics simulation. Density and local mobility measurements showed a soft interfacial layer for all P3AT thin films with a thickness that does not depend on M w or side-chain length.…”

Section: Introductionmentioning

confidence: 99%

“…20,40 The densities for interior P3NT and P3DDT thin films are 0.931 ± 0.010 and 0.889 ± 0.012 g/cm 3 (horizontal dashed lines in Figure 3a,b), respectively, showing a decrease in density as the side-chain length of P3AT increases and consistent with previous MD works. 22,25 It is worth noting that the heightened density peak observed in the profile of the free-standing thin film is attributed to the bottlebrush-like architecture exhibited by the P3AT. Figure S1d shows the density profiles of backbone and side-chain beads, respectively, revealing the pronounced peak for backbone beads.…”

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confidence: 99%

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A Molecular Dynamics Study of Mechanical and Conformational Properties of Conjugated Polymer Thin Films

Wang,

Li,

Niu

et al. 2024

Macromolecules

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Understanding and predicting the mechanical and conformational properties of conjugated polymer (CP) thin films are a central focus in flexible electronic device research. Employing molecular dynamics simulations with an architecture-transferable chemistry-specific coarse-grained (CG) model of poly(3alkylthiophene)s (P3ATs), developed by using an energy renormalization approach, we investigate the mechanical and conformational behavior of P3AT thin films during deformation. The density profiles and measures of local mobility identify a softer interfacial layer for all films, the thickness of which does not depend on M w or side-chain length. Remarkably, Young's modulus measured via nanoindentation is more sensitive to M w than for tensile tests, which we attribute to distinct deformation mechanisms. High-M w thin films show increased toughness, whereas longer side-chain lengths of P3AT resulted in lower Young's modulus. Fractures in low-M w thin films occur through chain pullout due to insufficient chain entanglement and crazing in the plastic region. Importantly, stretching promoted both chain alignment and longer conjugation lengths of P3AT, potentially enhancing its electronic properties. For instance, at room temperature, stretching P3HT thin films to 150% increases the conjugated length of P3HT thin films from 2.7 nm to 4.7 nm, aligning with previous experimental findings and all-atom simulation results. Furthermore, high-M w thin films display elevated friction forces due to the chain accumulation on the indenter, with negligible variations in the friction coefficient across all thin film systems. These findings offer valuable insights that enhance our understanding and guide the rational design of CP thin films in flexible electronics.

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

Abstract: By employing coarse-grained (CG) molecular dynamics (MD) simulations, this study aims to investigate the thermomechanical behaviors of graphene-reinforced conjugated polymer nanocomposites at a fundamental molecular level.

Cited by 11 publications

References 89 publications

Energy renormalization for temperature transferable coarse-graining of silicone polymer

Energy renormalization for temperature transferable coarse-graining of silicone polymer

A Molecular Dynamics Study of Mechanical and Conformational Properties of Conjugated Polymer Thin Films

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

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