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Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. agglomeration
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10.1063/1.4799265
/content/aip/journal/jcp/138/14/10.1063/1.4799265
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/14/10.1063/1.4799265
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The NP-NP RDFs, gnn(r), for m = 30, at different NP-polymer interaction strengths (ɛ np ).

Image of FIG. 2.
FIG. 2.

The MD snapshots at different NP-polymer interaction strengths (ɛ np ) for m = 30. The connectivity between adjacent beads of chains is not shown for clarity.

Image of FIG. 3.
FIG. 3.

The NP-NP RDFs, gnn(r), for m = 1, at different NP-polymer interaction strengths (ɛ np ). Representative snapshots corresponding to RDFs are shown in the inset of all the panels. The connectivity between adjacent beads of the chains is not shown for clarity.

Image of FIG. 4.
FIG. 4.

The NP-NP RDFs, gnn(r), for m = 50, at different NP-polymer interaction strengths (ɛ np ). Representative snapshots corresponding to RDFs are shown in the inset of all the panels. The connectivity between adjacent beads of chains is not shown for clarity.

Image of FIG. 5.
FIG. 5.

The potential energies and entropic contributions of different pairs for m = 30 as a function of NP-polymer interaction strength (ɛ np ). Energy and entropy are shown on the left and right y-axes, respectively, in all the panels. E nn, Snn: NP-NP; E pp, Spp: polymer-polymer; E np, Snp: NP-polymer. E = E nn + E pp + E np. The symbols are the calculated values and lines serve as a guide to the eye. Closed symbols correspond to energy values and open symbols correspond to excess entropy values. The error bars are of the order of symbol sizes.

Image of FIG. 6.
FIG. 6.

The 2nd virial coefficient (B2), excess entropy (Snn), potential energy (E), and KBI (Gnn), as a function of ɛ np , are shown for m = 1, 30, and 50. The symbols are the calculated values and lines serve as a guide to the eye. The error bars are of the order of symbol sizes.

Image of FIG. 7.
FIG. 7.

Potential of mean force (PMF) as a function of inter-particle distance for m = 1, 30, and 50. Top panel corresponds to ɛ np = 0.1, middle panel corresponds to ɛ np = 1.0, and the bottom panel corresponds to ɛ np = 5.0.

Image of FIG. 8.
FIG. 8.

Two branch structures of NPs at different state points as mentioned in the figure. The connectivity between adjacent beads of chains is not shown for clarity.

Image of FIG. 9.
FIG. 9.

Predicted ɛ np vs. m phase diagram of NP-polymer system. Symbols represent the phases as follows: (■) NPs and polymer melt phase separate, (●) NPs disperse in the polymer melt, (▲) string-like assembly of NPs, (★) branch structure of NPs, (♦) spherical shape assemblies of NPs.

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/content/aip/journal/jcp/138/14/10.1063/1.4799265
2013-04-09
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. agglomeration
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/14/10.1063/1.4799265
10.1063/1.4799265
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