Table 1. Values of Physical Parameters Characterizing the Melts of Polymers Studied in This Papera.
κbend | acc. rate | ⟨ cos θ⟩lin | ⟨ cos θ⟩ring | ⟨b⟩/a | lK/a | ρKlK3 | Le/a | Ne | dT/a | τe/τMC(×104) |
---|---|---|---|---|---|---|---|---|---|---|
0 | 0.069 | 0.187 | 0.171 | 0.731 | 1.440 | 2.679 | 58.738 | 80.379 | 3.755 | 15.0 |
1 | 0.048 | 0.476 | 0.447 | 0.696 | 2.194 | 5.920 | 20.708 | 29.764 | 2.752 | 5.2 |
2 | 0.036 | 0.670 | 0.635 | 0.669 | 3.393 | 13.620 | 8.759 | 13.088 | 2.226 | 2.8 |
a is the unit distance of the fcc lattice, and the monomer number per unit volume is ρa3 ≃ 1.77 (Section 3.2). (i) κbend, bending stiffness parameter (eq 16); (ii) acceptance rate of the kMC algorithm; (iii, iv) ⟨cos θ⟩lin/ring, mean value of the cosine of the angle between two consecutive bonds along the linear/ring polymer (eq 16); (v) ⟨b⟩, mean bond length; (vi) K, Kuhn length (eq 18); (vii) , number of Kuhn segments per Kuhn volume;61 (viii) Le, entanglement length (eq 19); (ix) Ne ≡ Le/⟨b⟩, number of bonds per entanglement length; (x) , diameter of the effective tube confining polymer chains in the melt; (xi) τe, entanglement time.