Abstract
The aim of the present study is to provide a computationally efficient and reliable hybrid numerical formulation capable of characterizing the thermomechanical behavior of nanocomposites, which is based on the combination of molecular dynamics (MD) and the finite element method (FEM). A polymeric material is selected as the matrix—specifically, the poly(methyl methacrylate) (PMMA) commonly known as Plexiglas due to its expanded applications. On the other hand, the fullerene C240 is adopted as a reinforcement because of its high symmetry and suitable size. The numerical approach is performed at two scales. First, an analysis is conducted at the nanoscale by utilizing an appropriate nanocomposite unit cell containing the C240 at a high mass fraction. A MD-only method is applied to accurately capture all the internal interfacial effects and accordingly its thermoelastic response. Then, a micromechanical, temperature-dependent finite element analysis takes place using a representative volume element (RVE), which incorporates the first-stage MD output, to study nanocomposites with small mass fractions, whose atomistic-only simulation would require a substantial computational effort. To demonstrate the effectiveness of the proposed scheme, numerous numerical results are presented while the investigation is performed in a temperature range that includes the PMMA glass transition temperature, Tg.
Highlights
The nanocomposite materials applications are associated with the simultaneous action of more than one type of loading
Since the experimental procedures intended for an adequate characterization of nanostructured composites are complicated and require extensive resources and time, the development and introduction of new computational approaches for simulating nanocomposites may be considered as a valuable, if not necessary, alternative
For both material cases under investigation, i.e., the pure poly(methyl methacrylate) (PMMA) and the PMMA reinforced with fullerene C240 at a mass fraction of 0.2, the molecular dynamics (MD) simulations are conducted under the NPT
Summary
The nanocomposite materials applications are associated with the simultaneous action of more than one type of loading. The investigation of nanocomposites subjected to both thermal as well as mechanical loads is perhaps one of most interesting fields for research, since high-temperature applications are very frequent. Polymers that are reinforced with carbon nanomaterials have greatly attracted the scientific interest because of their enhanced material properties such as high strength-to-weight ratio. The characterization of the thermomechanical performance of such nanocomposites may offer versatile design solutions for a variety of novel applications. In an effort to highlight significant innovations and potential applications in this research area, Burgaz [1] has investigated the current status of thermomechanical properties of polymers containing nanofillers in the form of nanocylinders, nanospheres, and nanoplatelets. The MD method is the most popular tool for analyzing
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