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Detailed atomistic Monte Carlo simulations of a polymer melt on a solid surface and around a nanoparticle
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Image of FIG. 1.
FIG. 1.

Snapshots of systems where the polymer molecules in contact with the surface are shown explicitly in black. In addition, train segments belonging to different chains are depicted for a flat surface.

Image of FIG. 2.
FIG. 2.

(a) Double-bridging pairs were preferentially selected based on COM of the four atoms serving as starting and ending points. (b) A shrinking/growing of inner segment was coupled with a growing/shrinking of randomly selected end. The probability to select a pair (within a pre-selected chain) that bounds the segment to be regrown depends on the separation between these atoms (shaded) that maintain their positions in this move.

Image of FIG. 3.
FIG. 3.

Orientation autocorrelation function of a unit vector along the end-to-end vector in selected systems, (a) PE500-Slab and (b) PE200-SIL-2.0, for all chains and molecules that remain in contact with the surface (“tagged chains”).

Image of FIG. 4.
FIG. 4.

(a) Mean square displacement normal to the surface of monomers initially adsorbed and (b) fraction of monomers remaining on the surface.

Image of FIG. 5.
FIG. 5.

(a) Density distribution for PE500-Slab as a function of distance from the surface, and decomposition following Scheutjens-Fleer.33 The inset provides profiles for selected systems. (b) Surface concentration together with predictions based upon geometrical arguments for ideal spheres and surface monomer density in the proximity of silica slabs. Errors on mean with 95% confidence interval are calculated by block averaging. Error bars larger than symbol sizes are shown in plots.

Image of FIG. 6.
FIG. 6.

(a) Probability distributions of train segment lengths for PE200 systems. (b) Average numbers of train and loop segments per chain. (c) Number of chains per unit area in contact with the surface as a function of curvature. (d) Lateral distribution functions for train segments in the PE500-Slab system.

Image of FIG. 7.
FIG. 7.

(a) Adsorbance increases with higher curvature (b) Normalized RMS thickness for PE150 systems.


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Table I.

Abbreviations and calculated polymer accessible surface areas (A), volumes (V), effective radii of nanoparticles (), ratio of to bulk polymer Kuhn segment length b, and enthalpic interactions with a single CH2 probe (well depth, ɛ0).

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Table II.

Systems studied, ratio of /, number of chains (), total number of atoms (), and average dimensions of the simulation box.

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Table III.

Bulk polymer chain size and corresponding RMS thickness of adsorbed layer with silica Slab ().


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Detailed atomistic Monte Carlo simulations of a polymer melt on a solid surface and around a nanoparticle