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Transferability of coarse-grained force fields: The polymer case
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10.1063/1.2829409
/content/aip/journal/jcp/128/6/10.1063/1.2829409
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/6/10.1063/1.2829409

Figures

Image of FIG. 1.
FIG. 1.

Schematic CG mapping scheme: (a) Polystyrene and (b) polyamide-6,6.

Image of FIG. 2.
FIG. 2.

Polyamide-6,6: Distribution of M3-M3-A angle at different temperatures from (a) atomistic simulations and (b) CG simulations (PA300).

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

Comparison between the M-M-M angle distribution for PS obtained from (a) atomistic simulations and (b) CG simulations.

Image of FIG. 5.
FIG. 5.

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 .

Image of FIG. 6.
FIG. 6.

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.

Image of FIG. 7.
FIG. 7.

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 .

Image of FIG. 8.
FIG. 8.

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.

Image of FIG. 9.
FIG. 9.

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.

Tables

Generic image for table
Table I.

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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/content/aip/journal/jcp/128/6/10.1063/1.2829409
2008-02-11
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Transferability of coarse-grained force fields: The polymer case
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/6/10.1063/1.2829409
10.1063/1.2829409
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