Schematic CG mapping scheme: (a) Polystyrene and (b) polyamide-6,6.
Polyamide-6,6: Distribution of M3-M3-A angle at different temperatures from (a) atomistic simulations and (b) CG simulations (PA300).
Comparison between atomistic-CG distributions for the angle M3-M3-A in PA66 (a) using the PA300 force field and (b) using the PA400 force field.
Comparison between the M-M-M angle distribution for PS obtained from (a) atomistic simulations and (b) CG simulations.
Radial distribution functions between the A beads for the PA66 model, as obtained from (a) atomistic simulations and (b) CG simulations (PA300). The inset shows the matching between the atomistic and CG A-A (PA300 and PA400) radial distribution function at .
Radial distribution functions between the M beads for the PS model calculated from the (a) atomistic and (b) CG (PS500) simulations. The inset shows the structure factor calculated at two different temperatures from the atomistic and CG simulations of PS.
Density change with the temperature for the atomistic and CG simulations of PS. The density values have been normalized with respect to the reference value at .
PA66 self-diffusion coefficients (with their errors) as a function of the temperature. The lines represent the Arrhenius plot fitting the atomistic (solid line), PA400 CG (dashed line), and PA300 CG (dotted line) results; (b) temperature dependence of the ratio between atomistic and CG diffusion coefficients for PA66. The inset underlines the difference in softness of the two force fields PA400 and PA300 in the case of A-A interactions.
Density vs pressure for (a) PS at (PS500) and (b) PA66 at (PA400). The lines are drawn only to help the eyes follow the point trend.
Dynamic and static properties for PA66 and PS obtained by the atomistic and CG simulations. For PA66, all CG results are obtained using the PA400 force field. Similar results are obtained using PA300. The temperature of the analysis is reported in parentheses.
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