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. 2022 Nov 28;55(23):10723–10736. doi: 10.1021/acs.macromol.2c01264

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 τeMC(×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

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) Inline graphicK, Kuhn length (eq 18); (vii) Inline graphic, number of Kuhn segments per Kuhn volume;61 (viii) Le, entanglement length (eq 19); (ix) NeLe/⟨b⟩, number of bonds per entanglement length; (x) Inline graphic, diameter of the effective tube confining polymer chains in the melt; (xi) τe, entanglement time.