Detailed configurations for polyethylene chains with varying average length and constant standard deviation (σ = 1 nm) in molecular dynamics simulation. The initial size of the simulation domain is fixed as 50 nm × 10 nm × 10 nm for all cases.
Average chain length (L0) | 5 nm | 10 nm | 15 nm | 20 nm | 25 nm | 30 nm |
---|---|---|---|---|---|---|
Number of chains (N) | 225 | 112 | 75 | 56 | 45 | 37 |
Total number of atoms | 27 000 | 26 880 | 27 000 | 26 940 | 27 000 | 26 640 |
Final density after NPT relaxation (g cm−3) | 0.69 | 0.71 | 0.70 | 0.68 | 0.68 | 0.72 |
Simulation box size after NPT relaxation: X (nm)/Y (nm)/Z (nm) | 19.8/4.0/4.0 | 20.1/3.9/4.0 | 20.0/4.0/4.0 | 20.9/3.9/3.9 | 19.5/4.1/4.1 | 19.6/4.0/4.0 |