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The distribution of the thermal conductivity and MSD with different CL (CL = 4 ∼ 1260). (a) The total distribution of the thermal conductivity with CL = 4 ∼ 1260 (inset represents the typical temperature profile and linear fitting of NEMD simulation for thermal conduction). (b) The thermal conductivity from CL = 4 ∼ 30 (inset represents the distribution of MSD with different CL).
The six typical structures for CL = 7 ∼ 12 with T = 300 K and P = 1 atm at the same time stage in the NPT ensemble after annealing process. (a) CL = 7 (xoz plane); (b) CL = 8 (xoz plane); (c) CL = 9 (xoz plane); (d) CL = 10 (xoz plane); (e) three-dimensional figure of CL = 11; and (f) three-dimensional figure of CL = 12.
The number density of the UA beads for the six typical structures of Fig. 3 within , in which all the normalized coordinates of x and y are divided by the box length. (a) CL = 7; (b) CL = 8; (c) CL = 9; (d) CL = 10; (e) CL = 11; and (f) CL = 12.
The radial distribution function g(r) between beads for six kinds of CL in the NPT ensemble after annealing process at the same time stage (inset represents six peak values of g(r)).
Potential functions and their parameters in our UA MD simulations. 15,16
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