ArticlePolymers2026
A Molecular Dynamics Study on Mechanical and Tribological Properties of Polyimide Modified with Graphene: Size and Layer Effects.
Article in Polymers, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Graphene, with excellent mechanical and self-lubricating properties for polymer modification, can be single- or multi-layered (3-10 layers). In this study, molecular dynamics simulations have been employed to qualitatively explore the relative trends and internal modification mechanism of polyimide (PI) modification by single-layer graphene and three-layer graphene with different sizes. Small-sized single-layer graphene (SSLG), small-sized multi-layer graphene (SMLG), large-sized single-layer graphene (LSLG), and large-sized multi-layer graphene (LMLG) were introduced into the PI matrix at an identical mass fraction with initially uniform dispersion during model construction. The tensile mechanical and frictional behaviors of graphene-modified PI were systematically examined. The results indicate that graphene addition effectively improves both the mechanical and tribological properties of PI. At a fixed filler mass fraction, SSLG exhibits the strongest interaction with PI, with a binding energy of 396.8 kJ/mol. The fractional free volume of SSLG-reinforced PI reaches 15.3%, which is considerably lower than the value calculated for pure PI (20.3%). The average elastic modulus of the SSLG-modified PI is 70.4% higher than that of pure PI, an increase which exceeds that of the SMLG-modified PI (45.2%), LSLG-modified PI (26.5%), and LMLG-modified PI (14.0%). In terms of tribological properties, the SMLG-modified PI exhibits optimal friction with an average friction coefficient of 0.105, which is 48.3% lower than that of pure PI and lower than the values for the SSLG (0.138), LSLG (0.156), and LMLG (0.182) systems. This work mainly draws qualitative structure-property rules and provides key theoretical fundamentals and design principles for tailoring the mechanical and tribological performance of high-performance graphene-reinforced polyimide composites.
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