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Multiscale modeling of binary polymer mixtures: Scale bridging in the athermal and thermal regime
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10.1063/1.3483236
/content/aip/journal/jcp/133/9/10.1063/1.3483236
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/9/10.1063/1.3483236

Figures

Image of FIG. 1.
FIG. 1.

(a) Plot of for hhPP/sPP obtained from mesoscale simulation (open red circles). Comparison with UA data (filled circles) and theoretical predictions (solid line) shows quantitative agreement. (b) Plot of calculated using the inverse mapping procedure (open red circles), Eq. (11), compared to data from the full UA-MD simulation (solid circle).

Image of FIG. 2.
FIG. 2.

(Left) Multiscale modeling: the left panels show the total correlation function, , for AA (top), BB (middle), and AB (bottom) interactions, for a mixture of 50:50 hhPP/sPP. The data over the range of small values were obtained by mesoscale simulation, whereas over the large range it was obtained by UA-MD simulation. The inset depicts the local structure. The dashed line indicates the value at which the two simulations were combined. (Right) The correlation function, , after Fourier transform (solid red line) is compared with results from the full UA-MD simulation (open symbols).

Image of FIG. 3.
FIG. 3.

Same as in Fig. 2 for a blend of 50:50 hhPP/PE.

Image of FIG. 4.
FIG. 4.

Same as in Fig. 2 for a blend of 50:50 PIB/PE.

Image of FIG. 5.
FIG. 5.

Same as in Fig. 2 for a blend of 50:50 PIB/sPP.

Image of FIG. 6.
FIG. 6.

Same as in Fig. 2 for a blend of 75:25 iPP/PE.

Image of FIG. 7.
FIG. 7.

(a) The concentration fluctuation structure factor obtained from the multiscale modeling procedure (open circles) for hhPP/PE at . For comparison the RPA equation evaluated at (solid line) and (dashed line) is shown. Filled circles represent the structure factor from the full UA simulation. (b) The same as part (a), except for PIB/PE , for which the RPA equation, evaluated at (solid line) and (dashed line), is shown. (c) The same except for the hhPP/PIB blend and the RPA equation is evaluated at (solid line) and (dashed line).

Tables

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Table I.

Simulation parameters for polyolefin blends .

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Table II.

Mesoscale simulation (MS-MD) particle number and box dimension compared to UA box dimension. All UA simulations are for 1600 chains.

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Table III.

Effective radius for combining simulations and the number of total site/site contacts evaluated at .

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Table IV.

Temperature dependence of polyolefin blends.

Generic image for table
Table V.

Solubility parameter for UA simulations of polyolefin melts at . Values for are computed from Ref. 40 for chains with 24 backbone carbons.

Generic image for table
Table VI.

Comparison between experiment, solubility parameter, and RPA approaches to determine the parameter for the polyolefin blends in Fig. 7.

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/content/aip/journal/jcp/133/9/10.1063/1.3483236
2010-09-07
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multiscale modeling of binary polymer mixtures: Scale bridging in the athermal and thermal regime
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/9/10.1063/1.3483236
10.1063/1.3483236
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