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Simulation of an amorphous polyethylene nanofiber on a high coordination lattice
Author(s) -
Vaosoongnern Visit,
Doruker Pemra,
Mattice Wayne L.
Publication year - 2000
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/(sici)1521-3919(20000101)9:1<1::aid-mats1>3.0.co;2-r
Subject(s) - materials science , periodic boundary conditions , amorphous solid , monte carlo method , lattice (music) , condensed matter physics , thin film , radius of gyration , diamond , molecular physics , chemical physics , composite material , crystallography , polymer , nanotechnology , boundary value problem , chemistry , physics , statistics , mathematics , quantum mechanics , acoustics
Monte Carlo simulations of polyethylene (PE) melts and thin films have previously been performed on the second nearest neighbor diamond (2nnd) lattice by including short and long range interactions. A fiber can be obtained from equilibrated thin film snapshots by increasing another (normal to thin film plane) periodic side to infinity. There is only one effective periodic boundary condition in the simulation. The presence of attractive long range interactions gives cohesion to the fiber. PE fibers, which contain up to 72 chains of C 99 and have the radius ≈ 5.0 nm, have been produced and equilibrated on the 2nnd lattice. In these fibers, the density profiles are hyperbolic, with end beads being more abundant than the middle beads at the surface. There are orientational preferences at the surface on the scale of individual bonds and whole chains. Comparison of fibers with different thickness, which contain different number of chains, does not indicate any significant differences in local and global equilibrium properties – for thickness in the range 5.6 to 7.6 nm. Surface energies are calculated directly from the on‐lattice energetics and presented as a function of the fiber radius