ArticleNanomaterials (Basel, Switzerland)2019
Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites.
Article in Nanomaterials (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- A Coarse-Grained Molecular Dynamics Model for Analysis of Mesoscale Carbon Nanothread Structures.Polymers · 2026Article
- Review
- Development and Bayesian Uncertainty Quantification of Coarse-Grained Models of Metals Based on Embedded Atom Method Potentials.Journal of chemical theory and computation · 2025Article
- The Prediction of Elastic Modulus in Sheet-Reinforced Composites Using a Homogenization Approach.Materials (Basel, Switzerland) · 2025Article
- Polymers in Physics, Chemistry and Biology: Behavior of Linear Polymers in Fractal Structures.Polymers · 2024Review
- Prediction of Temperature-Dependent Mechanical Properties for SWCNT/Cu Nanocomposite Metamaterials: A Molecular Dynamics Study.Nanomaterials (Basel, Switzerland) · 2023Article
- Article
- Effect of MWCNT nanofiller on the dielectric performance of bio-inspired gelatin based nanocomposites.RSC advances · 2022Article
- Tuning the Mechanical and Adhesion Properties of Carbon Nanotubes Using Aligned Cellulose Wrap (Cellulose Nanotube): A Molecular Dynamics Study.Nanomaterials (Basel, Switzerland) · 2020Article
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Authors and funding
6 authors.
Funding
Abstract
Interface interactions play a crucial role in determining the thermomechanical properties of carbon nanotubes (CNTs)/polymer nanocomposites. They are, however, poorly treated in the current multi-scale coarse-grained (CG) models. To develop suitable CG models of CNTs/polymer nanocomposites, we demonstrate the importance of two aspects for the first time, that is, preserving the interfacial cohesive energy and reproducing the interface load transfer behavior of all-atomistic (AA) systems. Our simulation results indicate that, for CNTs/polymer nanocomposites, the interface cohesive energy and the interface load transfer of CG models are generally inconsistent with their AA counterparts, revealing significant deviations in their predicted mechanical properties. Fortunately, such inconsistency can be "corrected" by phenomenologically adjusting the cohesive interaction strength parameter of the interface LJ potentials in conjunction with choosing a reasonable degree of coarse-graining of incorporated CNTs. We believe that the problem studied here is general for the development of the CG models of nanocomposites, and the proposed strategy used in present work may be applied to polymer nanocomposites reinforced by other nanofillers.
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