Property

Unit

Value(s)

Short-TC model

Long-TC model

The number of atoms ()

-

1054

37,214

Length l_x × l_y × l_z

nm

1.5 × 8.0 × 1.5

1.5 × 300 × 1.5

Pulling velocity (for SMD)

m/s

10, 30, 50, 70, 100

Spring constant (for SMD)

N/m

6.97

0.697

Temperature T

K

10, 100, 200, 300, 500

Time increment Δt

fs/step

1.0

Total steps

-

100,000