Influence of interfacial interaction on the mechanical properties of amorphous PE/MMT nanocomposites

Abstract

We carried out molecular dynamics simulations to examine the structural, interfacial, and mechanical properties of amorphous polyethylene/montmorillonite (PE/MMT) nanocomposites loaded with 0 wt. %, 3.3 wt. %, 4.0 wt. %, and 5.1 wt. % of modified organic MMT (O-MMT). The MMT nanoparticles were simulated in two stages: first treated with octadecyl trimethyl ammonium chloride and then doped in amorphous PE. The effects of the O-MMT content on the microstructure parameters (interaction energy, free volume, and interfacial thickness) and macroscopic mechanical properties (Young’s modulus, bulk modulus, and shear modulus) were analyzed. A strong correlation between mechanical properties and interfacial thickness was observed by analyzing the obtained data from simulation, and we verified them through experiments.

Highly Transparent, Colorless Optical Film with Outstanding Mechanical Strength and Folding Reliability Using Mismatched Charge‐Transfer Complex Intensification

“…[79,84] Because CLPI-70/S-1.8 has a high intrinsic chain rigidity and also exhibits strong intermolecular interactions via CTC and hydrogen interaction, it can improve the molecular packing and thus form the locally oriented domains similar to semicrystalline polymers. [59,60] It has been reported that 1) less-oriented polymers exhibit lower stress levels due to the entropic penalty associated with the uncoiling and aligning of polymeric chains, [106,107] and 2) chain rigidity plays a significant role in improving the tensile modulus of polymers. [108][109][110] As previously stated, Li cation can act as a physical crosslinking point because it maximally coordinates with four oxygen atoms in CLPI-70/S-1.8 chains.…”

Molecular dynamics simulation on performance modulation of graphene‐modified polyethylene during friction process

“…Electrostatic energy is an important component of the interaction energy between non‐bonded atoms. Previous studies have shown that electrostatic interaction have a positive influence on the mechanical properties of composites 37–39 . Figure 7C showed that the electrostatic energy of the 2‐wt.% Gr/PE composites was higher than that of the pure PE, indicating that the graphene had enhanced both the electrostatic interaction and the mechanical properties of matrix.…”

“…Previous studies have shown that electrostatic interaction have a positive influence on the mechanical properties of composites. [37][38][39] Figure 7C showed that the electrostatic energy of the 2-wt.% Gr/PE composites was higher than that of the pure PE, indicating that the graphene had enhanced both the electrostatic interaction and the mechanical properties of matrix. However, the electrostatic energy of the 5-wt.% Gr/PE composite was below that of the pure PE; thus, the composite exhibited decreased mechanical properties, as shown in Figure 3.…”

Structure and properties of polymer/two-dimensional nanomaterials studied via molecular dynamics simulation: a review

“…Saha et al 48 indicated that Young's modulus is improved by 140% and 220% for 40% loading of MMT and GO. 49 Wang et al found that the mechanical properties can be improved rapidly with increasing O-MMT content (Fig. 3(c)), which can be attributed to the reduction of interfacial thickness and the strong hindering effect on the synergistic transition of PE chain segments.…”