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Molecular dynamics simulations of polymer transport in nanocomposites
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10.1063/1.1874852
/content/aip/journal/jcp/122/13/10.1063/1.1874852
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/13/10.1063/1.1874852

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of the interactions between a chain monomer and a nanoparticle. The interactions are divided into two parts, the outer 2D shell and inner 3D bulk.

Image of FIG. 2.
FIG. 2.

(a) The particle-monomer radial distribution function as a function of radial distance for repulsive, attractive, and strongly attractive system, respectively. Molecular layering is observed in all cases, and is most pronounced for the strongly attractive system. (b) The potential of mean force as a function of for repulsive, attractive, and strongly attractive systems. The potential barrier for movement between first and second shells is significantly larger than the thermal energy for strongly attractive systems.

Image of FIG. 3.
FIG. 3.

Center of mass diffusion , averaged over all chains, as a function of time for the neat polymer (bulk) and for nanofilled systems. The long-time slope of this graph gives us the diffusion coefficient . The value of is highest for the repulsive nanoparticles, followed successively by the melt and the strongly attractive particle system.

Image of FIG. 4.
FIG. 4.

The local diffusion coefficient , normalized to the bulk value, as a function of . For the repulsive particle the diffusion coefficient is highest at the surface. It gradually decreases to the bulk value. Similarly, the diffusion coefficient near the surface is lowest for strongly attractive particle indicating that the chains are less mobile. In both cases the bulk value is recovered away from the particle surface.

Image of FIG. 5.
FIG. 5.

The normalized overall diffusion coefficient as a function of volume fraction of nanoparticles for the repulsive and the strongly attractive system.

Image of FIG. 6.
FIG. 6.

The normalized diffusion coefficient as a function of distance from a flat surface for repulsive and attractive surfaces. The first shell, nearest to the surface, has a width of , while all other shells have a width of .

Image of FIG. 7.
FIG. 7.

The same as Fig. 6, but only for strongly attractive flat surfaces for various surface-to-surface distances. For the system in which surfaces are separated at a distance of 8 all the chains are immobilized due to confinement. The widths of the sampling shells for a plate separation of 24 is the same as for Fig. 6. For a plate separation of 16, the first shell has a width of , and the rest are in thickness. For systems of thickness 8, the first and second shells are in width and the third is .

Image of FIG. 8.
FIG. 8.

(a) Comparing the particle-monomer radial distribution function for nanoparticle and flat surface systems. Both cases correspond to strongly attractive surface polymer interactions. In the case of the flat plate the monomer distribution function is defined as a function of distance normal to the plates. Molecular layering is more pronounced for flat surfaces. The flat surface data are shifted by for better visualization. (b) Comparison of the potential of mean force as a function of radial distance for these two cases. The potential barrier for movement between the first and the second shells is almost three times larger for the flat surfaces.

Image of FIG. 9.
FIG. 9.

The normalized diffusion coefficient as a function of distance from the plate surface for grafted polymeric chains and grafted monomers, respectively. The surfaces are repulsive to all monomers. The enhanced mobility due to repulsive interaction between plates and the chains near surface is reduced in both cases, with the effect being more pronounced for grafted chains. All shells are of a width .

Tables

Generic image for table
Table I.

Comparison of radius of gyration for systems with and without repulsive nanoparticles for different chain lengths at 2.5% volume fraction of nanoparticles.

Generic image for table
Table II.

Comparison of the radius of gyration for systems containing repulsive and strongly attractive nanoparticles for different chain lengths at 5% and 10% volume fraction of nanoparticles. There was no appreciable change found in the radius of gyration of polymer chains even at high nanoparticle concentration.

Generic image for table
Table III.

The diffusion coefficient of chains and the nanoparticle for strongly attractive nanoparticle and repulsive nanoparticle systems containing heavy, light, and stationary nanoparticles.

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/content/aip/journal/jcp/122/13/10.1063/1.1874852
2005-04-07
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulations of polymer transport in nanocomposites
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/13/10.1063/1.1874852
10.1063/1.1874852
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