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.
Highlights
During the past few decades, polymer nanocomposites (PNCs) have received significant attention and have long been at the forefront of research in the polymer community for their broad range of potential applications [1,2,3,4,5,6,7]
The carbon nanotubes (CNTs) is periodical along its longitudinal direction to eliminate the end edge interaction effects, in order to determine an accurate value of the interface cohesive energy
We demonstrated for the first time that the interface characteristics of CG models for the CNTs/epoxy nanocomposites are generally inconsistent with their AA counterparts, causing artifact to the predicted mechanical properties
Summary
During the past few decades, polymer nanocomposites (PNCs) have received significant attention and have long been at the forefront of research in the polymer community for their broad range of potential applications [1,2,3,4,5,6,7]. It is extremely challenging to control and measure these factors in experiments, and their influences on the mechanical properties of CNTs-reinforced PNCs can only be studied via a variety of computational modeling approaches [18,19]. Overall, these computational methods can be divided into three categories—(1) molecular- or micro-scale methods (such as molecular dynamics (MD) and Monte Carlo simulations), (2) meso-scale methods exemplified by dissipative particle dynamics (DPD) and Brownian dynamics, and (3) macro-scale methods (e.g., equivalent-continuum, and finite element method) [18]. The computational efforts of using all-atomic MD simulations to establish the desired structural-properties relationships of CNTs-reinforced PNCs have, been limited by the massive computational resources needed which are typically beyond the ability of modern facilities
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