Probability distribution of for bead-necklace chain (symbols) and equivalent freely jointed chain (lines) homopolymer melts as obtained from MD simulations and SCFT calculations, respectively.
Correlation between interfacial width and interaction parameter in SCFT.
Normalized (a) and un-normalized (b) density profiles for the homopolymer blends as obtained from MD simulations (symbols) and SCFT calculations (lines).
Normalized fractions of (a) end and (b) middle beads/segments as a function of position from the interface as obtained from MD (symbols) and SCFT (lines).
Component of chain radius of gyration as a function of position from the interface. is normalized by its bulk value. Symbols: MD simulations of bead-necklace blends; lines: SCFT predictions for equivalent freely jointed chain blends.
(a) Schematic illustration of the reverse mapping of a freely jointed chain (defined by solid line segments) onto the equivalent bead-necklace model chain (large circles) with bead centers (small filled circles) positioned along the contour of the freely jointed chain. (b) Snapshot of an freely jointed chain and the corresponding bead-necklace chain.
Probability distribution for statistical segments in a subvolume of size of .
as a function of as obtained from well equilibrated MD simulations, reverse-mapped (with and without excluded volume interactions), and relaxed configurations.
Time evolution of the average energy per bead for four reverse-mapped bead-necklace configurations during relaxation MD simulations. Horizontal line indicates the average value obtained from well equilibrated MD simulations.
(a) and phase density profiles and (b) fraction of end beads along direction as obtained from well equilibrated MD simulations (line) and from reverse mapped with excluded volume interactions and subsequently relaxed configurations.
Parameters used to relate MD and SCFT calculations.
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