Regensburg 2019 – wissenschaftliches Programm
CPP 10.7: Vortrag
Montag, 1. April 2019, 16:45–17:00, H13
Small polyethylene systems: aggregation and low tempereture configurations — •Timur Shakirov and Wolfgang Paul — Institute of Physics, University of Halle, Halle, Germany
The phase behavior of dilute solutions of polyethylene chains has been under investigation for many decades. But investigation of the equilibrium structures of single alkane chains and their aggregation have been addressed in far less detail. We present here results of a Wang-Landau-type Monte Carlo simulation [1,2], which give a possibility to analyze thermodynamic equilibrium properties of a system. Our simulation study of short polyethylene chains is based on a chemically realistic united atom model . Simulation results for deep-energy (or equivalently low temperature) states demonstrate a set of various ground-state configurations: from stretched configurations of short chains to a helix-like structures reeled round one of the chains. Aggregates of a few chains demonstrate complex temperature behavior having disordered and ordered phases even for aggregates composed of a couple of chains. Corresponding low-energy configurations differ form configurations of single chains having the same number of monomers. However, with increasing chain length, single chain and aggregate morphologies become more similar.
 F. Liang, C. Liu, R. J Carroll, J. Am. Stat. Assoc. 2007, 102, 305-320.
 T. Shakirov, Comp. Phys. Commun. 228 (2018): 38-43.
 W. Paul, D. Y. Yoon, and G. D. Smith, J. Chem. Phys. 103 (1995) 1702-1709.