 We review the methodology, algorithmic implementation and performance characteristics of a hierarchical modeling scheme for the generation, equilibration and topological analysis of polymer systems at various levels of molecular description: from atomistic polyethylene samples to random packings of freely-jointed chains of tangent hard spheres of uniform size. Our analysis focuses on hitherto less discussed algorithmic details of the implementation of both, the Monte Carlo (MC) procedure for the system generation and equilibration, and a postprocessing step, where we identify the underlying topological structure of the simulated systems in the form of primitive paths. In particular, we study how molecular length and packing density (volume fraction) affect the performance of the MC scheme built around chain-connectivity altering moves. In parallel, we quantify the effect of finite system size, and the effect of definition of the number of entanglements (and related entanglement molecular weight) on the results about the primitive path network which have in part been previously reported in the literature.
for LaTeX users @article{NCKarayiannis2009-10,
author = {N. C. Karayiannis and M. Kr\"oger},
title = {Combined molecular algorithms for the generation, equilibration and topological analysis of entangled polymers: Methodology and performance},
journal = {Int. J. Mol. Sci.},
volume = {10},
pages = {5054-5089},
year = {2009}
}
\bibitem{NCKarayiannis2009-10} N.C. Karayiannis, M. Kr\"oger,
Combined molecular algorithms for the generation, equilibration and topological analysis of entangled polymers: Methodology and performance,
Int. J. Mol. Sci. {\bf 10} (2009) 5054-5089.NCKarayiannis2009-10
N.C. Karayiannis, M. Kr\"oger
Combined molecular algorithms for the generation, equilibration and topological analysis of entangled polymers: Methodology and performance
Int. J. Mol. Sci.,10,2009,5054-5089 |
mk@mat.ethz.ch
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