Research Article
Interfacial Characteristics of Carbon Nanotube-Polyethylene Composites Using Molecular Dynamics Simulations
Table 1
Simulation sizes for different configurations. , and are the length of the simulation box in , and directions.
| | Simulation samples | Simulation box size = lx*ly*lz (Å3) |
| | PE: 200 chains, 100 mpc, CNT (10, 10) | 60.8 × 76.3 × 120.4 | | | | PE: 1000 chains, 100 mpc, CNT (10, 10) | 144.4 × 135.6 × 140.8 | | | | PE: 100 chains, 200 mpc, CNT (10, 10) | 96.3 × 68.1 × 85.3 | | | | PE: 500 chains, 200 mpc, CNT (10, 10) | 134.2 × 142.2 × 142.9 | | | | PE: 67 chains, 300 mpc, CNT (10, 10) | 81.0 × 80.8 × 84.9 | | | | PE: 333 chains, 300 mpc, CNT (10, 10) | 134.3 × 139.6 × 144.7 |
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