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. 2019 Oct 18;9(57):33549–33557. doi: 10.1039/c9ra07563a

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