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A Novel Approach for Lattice Simulations of Polymer Chains in Dense Amorphous Polymer Systems: Method Development and Validation with 2-D Lattices | | Jaydeep A. Kulkarni
; Joydeep Mukherjee
; Ryan C. Snyder
; Timothy W. King
; Antony N. Beris
; | | Date: |
3 May 2008 | | Abstract: | We present here the systematic development of quantitative lattice
simulations of dense polymers through a novel computational technique that
allows for an efficient accounting of the chain conformations. Our approach is
based on the decomposition of the original lattice into sublattices of optimal
size. We develop and validate the method here for 2-D lattices using
sublattices of 4x4 nodes. For each possible connectivity, i.e. arrangement of
bonds connecting the 4x4 nodes of a sublattice with the rest of the nodes of
the lattice, all possible sublattice microstates (submicrostates) are
evaluated. We apply this technique to study the interlamellar amorphous phase
in dense semicrystalline polymers where in polymer chains conform to a 2-D
square lattice. For lattices of moderate size (up to 8x8 nodes), exact results
can be obtained from an exhaustive enumeration of all the microstates
corresponding to the fully dense (i.e. with no free chain ends) interlamellar
amorphous phase of a semicrystalline system. For larger lattices, a stochastic
enumeration technique (purely entropic) and an efficient Metropolis Monte Carlo
scheme were developed. A large selection of Monte Carlo moves makes the
correlation between the Monte Carlo moves especially short. Thus, statistical
quantities of interest can be obtained with tight error bars (calculated
concurrently with the averages) using small number of steps. | | Source: | arXiv, 0805.0381 | | Services: | Forum | Review | PDF | Favorites | |
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